Results from an EMSL Arrows Calculation
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EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=80737
bylaska@archive.emsl.pnl.gov:chemdb2/67/94/nwchemarrows-2025-2-10-20-10-188051.out-438807-2025-2-11-4:38:20
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-8-12-20-40-127184.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 127184 ########################
#
# NWChemJobId: 6115e961df1451c81c0ec2ee
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Aug 12 20:39:07 2021
# - adding tag resubmitjob:1 osmiles:O=C([O-])OC(Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 127184
# - mformula = C2Cl2H1O3
# - name = /srv/arrows/Projects/Work/chemdb99-91799.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
# - smiles = O=C=O.ClC=O.[Cl]
# - csmiles = O=C=O.ClC=O.[Cl]
# - InChI = InChI=1S/CHClO.CO2.Cl/c2*2-1-3;/h1H;;
# - InChIKey = NNOZQZLEFJNCSE-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
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title "swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1"
#machinejob:Shirky
#vtag= resubmitjob:1 osmiles:O=C([O-])OC(Cl)Cl:osmiles
echo
start dft-b3lyp-127184
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
O -2.43958405 2.02430502 -0.07726285
C -2.62621213 1.76759222 1.04051988
O -2.94287349 1.56415651 2.13987425
O 0.32230583 -1.88565669 -1.73370754
C 0.97989551 -1.05876897 -1.22793937
Cl 0.22325296 0.59748508 1.41914535
Cl 2.67663120 -0.63652689 -1.98975941
H 0.80484374 -0.41327698 -0.32137482
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)
O library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; diagonal_hessian; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.096000 1.576000 1.576000 2.096000 1.750000 1.750000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-127184.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
36
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-127184.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
37
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 127184 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = arrow15
program = /home/bylaska/bin/nwchem
date = Thu Aug 12 20:40:06 2021
compiled = Wed_Jun_02_15:47:21_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2641-g873c3f2
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-8-12-20-40-127184.nw
prefix = dft-b3lyp-127184.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127184.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
-----------------------------------------------------------------
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 O 8.0000 -2.43597505 1.78770797 0.04266813
2 C 6.0000 -2.62260313 1.53099517 1.16045086
3 O 8.0000 -2.93926449 1.32755946 2.25980523
4 O 8.0000 0.32591483 -2.12225374 -1.61377656
5 C 6.0000 0.98350451 -1.29536602 -1.10800839
6 Cl 17.0000 0.22686196 0.36088803 1.53907633
7 Cl 17.0000 2.68024020 -0.87312394 -1.86982843
8 H 1.0000 0.80845274 -0.64987403 -0.20144384
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4194103091
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
8
geometry
O -2.43597505 1.78770797 0.04266813
C -2.62260313 1.53099517 1.16045086
O -2.93926449 1.32755946 2.25980523
O 0.32591483 -2.12225374 -1.61377656
C 0.98350451 -1.29536602 -1.10800839
Cl 0.22686196 0.36088803 1.53907633
Cl 2.68024020 -0.87312394 -1.86982843
H 0.80845274 -0.64987403 -0.20144384
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.19580 | 1.16197
3 O | 2 C | 2.19586 | 1.16200
5 C | 4 O | 2.21346 | 1.17131
7 Cl | 5 C | 3.60416 | 1.90724
8 H | 5 C | 2.12891 | 1.12657
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 O | 173.01
4 O | 5 C | 7 Cl | 118.90
4 O | 5 C | 8 H | 131.66
7 Cl | 5 C | 8 H | 109.44
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43597505 1.78770797 0.04266813
2 C 6.0000 -2.62260313 1.53099517 1.16045086
3 O 8.0000 -2.93926449 1.32755946 2.25980523
4 O 8.0000 0.32591483 -2.12225374 -1.61377656
5 C 6.0000 0.98350451 -1.29536602 -1.10800839
6 Cl 17.0000 0.22686196 0.36088803 1.53907633
7 Cl 17.0000 2.68024020 -0.87312394 -1.86982843
8 H 1.0000 0.80845274 -0.64987403 -0.20144384
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4194103091
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
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: -1219.12750654
Renormalizing density from 71.00 to 72
Non-variational initial energy
------------------------------
Total energy = -1231.383823
1-e energy = -2391.724504
2-e energy = 819.921271
HOMO = -0.115783
LUMO = 0.169585
Time after variat. SCF: 5.1
Time prior to 1st pass: 5.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1222.8752244970 -1.56D+03 9.05D-03 4.33D+00 9.9
d= 0,ls=0.0,diis 2 -1222.4591483625 4.16D-01 6.59D-03 7.57D+00 15.0
d= 0,ls=0.0,diis 3 -1223.0912053460 -6.32D-01 2.25D-03 1.13D+00 19.8
d= 0,ls=0.0,diis 4 -1223.1710660375 -7.99D-02 1.13D-03 1.76D-01 24.7
d= 0,ls=0.0,diis 5 -1223.1850672198 -1.40D-02 3.47D-04 2.75D-02 29.6
Resetting Diis
d= 0,ls=0.0,diis 6 -1223.1876277741 -2.56D-03 1.03D-04 6.64D-04 35.6
d= 0,ls=0.0,diis 7 -1223.1876643644 -3.66D-05 1.22D-04 3.16D-04 40.8
d= 0,ls=0.0,diis 8 -1223.1875256785 1.39D-04 7.04D-05 1.80D-03 46.2
d= 0,ls=0.0,diis 9 -1223.1876942588 -1.69D-04 1.11D-05 1.45D-05 51.5
d= 0,ls=0.0,diis 10 -1223.1876958746 -1.62D-06 1.85D-06 5.03D-07 57.0
d= 0,ls=0.0,diis 11 -1223.1876959246 -5.00D-08 7.60D-07 3.93D-08 63.3
Total DFT energy = -1223.187695924572
One electron energy = -2373.929520406592
Coulomb energy = 903.915097892655
Exchange-Corr. energy = -93.592683719710
Nuclear repulsion energy = 340.419410309075
Numeric. integr. density = 72.000003907050
Total iterative time = 58.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014150D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012863D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907570D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552297 3 O s 60 0.463091 3 O s
68 0.039987 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907540D+01
MO Center= -2.4D+00, 1.8D+00, 4.6D-02, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552296 1 O s 2 0.463092 1 O s
10 0.039094 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905631D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463490 4 O s
97 0.033163 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023272D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453204 2 C s
39 0.087978 2 C s 35 0.031628 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019033D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565114 5 C s 118 0.453580 5 C s
126 0.069270 5 C s 122 0.029494 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329173D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199993D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612405 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091746D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.093805 7 Cl px 191 -0.507419 7 Cl pz
192 0.295757 7 Cl px 190 0.260332 7 Cl py
194 -0.137203 7 Cl pz 193 0.070392 7 Cl py
195 0.046884 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085443D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.856687 7 Cl py 191 -0.710035 7 Cl pz
189 -0.533284 7 Cl px 193 0.231587 7 Cl py
194 -0.191943 7 Cl pz 192 -0.144162 7 Cl px
196 0.036318 7 Cl py 197 -0.030101 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084174D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.872229 7 Cl pz 190 0.849007 7 Cl py
194 0.235782 7 Cl pz 193 0.229504 7 Cl py
189 0.202557 7 Cl px 192 0.054756 7 Cl px
197 0.036870 7 Cl pz 196 0.035886 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958567D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.825520 6 Cl pz 153 0.713945 6 Cl py
152 -0.575347 6 Cl px 157 0.223177 6 Cl pz
156 0.193013 6 Cl py 155 -0.155545 6 Cl px
160 0.035113 6 Cl pz 159 0.030368 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.958003D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.922050 6 Cl px 154 0.799511 6 Cl pz
155 0.249268 6 Cl px 157 0.216140 6 Cl pz
153 -0.181413 6 Cl py 156 -0.049044 6 Cl py
158 0.039177 6 Cl px 160 0.033974 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957665D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.989786 6 Cl py 152 0.584038 6 Cl px
154 -0.448965 6 Cl pz 156 0.267575 6 Cl py
155 0.157887 6 Cl px 157 -0.121372 6 Cl pz
159 0.042035 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032036D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.330850 3 O s 6 0.328334 1 O s
35 0.317851 2 C s 39 0.181434 2 C s
68 0.147657 3 O s 10 0.145194 1 O s
31 -0.126605 2 C s 60 -0.113965 3 O s
2 -0.113075 1 O s 30 -0.087271 2 C s
Vector 17 Occ=2.000000D+00 E=-9.916464D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.369225 1 O s 64 -0.366957 3 O s
10 0.238631 1 O s 68 -0.237580 3 O s
34 -0.160504 2 C pz 38 -0.151780 2 C pz
2 -0.125468 1 O s 60 0.124680 3 O s
9 0.092057 1 O pz 67 0.090029 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.904155D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494046 4 O s 97 0.280076 4 O s
122 0.222998 5 C s 89 -0.167148 4 O s
88 -0.108742 4 O s 126 0.102905 5 C s
118 -0.096157 5 C s 95 0.085231 4 O py
124 -0.079402 5 C py 120 -0.072002 5 C py
Vector 19 Occ=2.000000D+00 E=-6.954014D-01
MO Center= 2.4D+00, -9.4D-01, -1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671813 7 Cl s 186 -0.376415 7 Cl s
188 0.267631 7 Cl s 185 -0.209062 7 Cl s
122 0.121398 5 C s 184 0.102280 7 Cl s
93 -0.094605 4 O s 214 0.077085 7 Cl dxx
123 0.074393 5 C px 204 0.070396 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474207D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669204 6 Cl s 149 -0.388923 6 Cl s
151 0.345131 6 Cl s 148 -0.217307 6 Cl s
147 0.106223 6 Cl s 167 0.080930 6 Cl s
122 0.078101 5 C s 223 -0.067011 8 H s
130 0.060328 5 C s 182 0.057444 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.783912D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435946 5 C s 97 -0.242561 4 O s
93 -0.227061 4 O s 187 -0.204496 7 Cl s
126 0.159208 5 C s 150 -0.152128 6 Cl s
221 0.143127 8 H s 188 -0.141907 7 Cl s
118 -0.134062 5 C s 220 0.120878 8 H s
Vector 22 Occ=2.000000D+00 E=-4.366457D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414380 2 C s 68 -0.319532 3 O s
10 -0.317696 1 O s 64 -0.259630 3 O s
6 -0.257473 1 O s 9 0.200866 1 O pz
67 -0.199919 3 O pz 5 0.150953 1 O pz
63 -0.150116 3 O pz 39 0.140123 2 C s
Vector 23 Occ=2.000000D+00 E=-3.950603D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253665 1 O pz 67 0.243600 3 O pz
10 -0.217712 1 O s 68 0.212841 3 O s
38 -0.202635 2 C pz 6 -0.189669 1 O s
64 0.186462 3 O s 5 0.180803 1 O pz
63 0.173666 3 O pz 13 0.163666 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.864877D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237810 2 C py 8 0.216271 1 O py
66 0.216791 3 O py 12 0.170413 1 O py
70 0.171173 3 O py 33 0.169248 2 C py
4 0.146638 1 O py 62 0.147014 3 O py
41 0.117494 2 C py 36 0.087826 2 C px
Vector 25 Occ=2.000000D+00 E=-3.832376D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236406 2 C px 7 0.220199 1 O px
65 0.211955 3 O px 11 0.175402 1 O px
32 0.168703 2 C px 69 0.162962 3 O px
3 0.149202 1 O px 61 0.144280 3 O px
40 0.111569 2 C px 37 -0.097791 2 C py
Vector 26 Occ=2.000000D+00 E=-3.774398D-01
MO Center= 4.6D-01, -1.6D+00, -1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252226 4 O px 97 -0.225198 4 O s
125 -0.197925 5 C pz 90 0.177745 4 O px
93 -0.174220 4 O s 98 0.174587 4 O px
95 0.161311 4 O py 124 -0.151583 5 C py
121 -0.140197 5 C pz 221 -0.134009 8 H s
Vector 27 Occ=2.000000D+00 E=-3.490120D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.240633 7 Cl px 96 0.224129 4 O pz
123 -0.219042 5 C px 100 0.171739 4 O pz
95 0.166885 4 O py 92 0.156539 4 O pz
189 -0.156518 7 Cl px 119 -0.149717 5 C px
187 0.146258 7 Cl s 188 0.144076 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.229594D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.238287 4 O py 96 -0.197685 4 O pz
99 0.193805 4 O py 124 0.168386 5 C py
91 0.161362 4 O py 100 -0.161206 4 O pz
94 -0.147478 4 O px 125 -0.139993 5 C pz
92 -0.133871 4 O pz 98 -0.120437 4 O px
Vector 29 Occ=2.000000D+00 E=-2.441217D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290437 1 O py 66 -0.290239 3 O py
12 0.238156 1 O py 70 -0.238306 3 O py
4 0.198623 1 O py 62 -0.198522 3 O py
7 0.103968 1 O px 65 -0.103856 3 O px
57 -0.093002 2 C dyz 11 0.085201 1 O px
Vector 30 Occ=2.000000D+00 E=-2.417329D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300588 1 O px 65 -0.285275 3 O px
11 0.244395 1 O px 69 -0.235798 3 O px
3 0.205803 1 O px 61 -0.194673 3 O px
66 0.123783 3 O py 8 -0.110026 1 O py
70 0.100284 3 O py 55 -0.097451 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.959548D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374909 7 Cl py 200 -0.310492 7 Cl pz
202 0.248567 7 Cl py 190 -0.231512 7 Cl py
198 -0.232575 7 Cl px 203 -0.205955 7 Cl pz
191 0.191710 7 Cl pz 196 0.173363 7 Cl py
201 -0.153927 7 Cl px 189 0.143610 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.920049D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.402673 7 Cl pz 199 0.268880 7 Cl py
203 0.263283 7 Cl pz 191 -0.251709 7 Cl pz
197 0.190029 7 Cl pz 202 0.185433 7 Cl py
190 -0.166410 7 Cl py 196 0.125377 7 Cl py
96 0.117776 4 O pz 198 -0.104155 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842142D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.295196 7 Cl px 199 0.279229 7 Cl py
94 0.219186 4 O px 98 0.207036 4 O px
96 -0.195288 4 O pz 189 -0.186635 7 Cl px
201 0.181083 7 Cl px 202 0.180904 7 Cl py
100 -0.177319 4 O pz 190 -0.174067 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.877353D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.406882 6 Cl px 164 0.320929 6 Cl px
162 -0.288677 6 Cl py 152 -0.258310 6 Cl px
165 -0.224739 6 Cl py 130 -0.207553 5 C s
158 0.193232 6 Cl px 153 0.182929 6 Cl py
223 0.178317 8 H s 159 -0.136758 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.635564D-02
MO Center= 2.9D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.426234 6 Cl pz 166 0.321750 6 Cl pz
154 -0.268695 6 Cl pz 161 0.254370 6 Cl px
160 0.200730 6 Cl pz 164 0.194484 6 Cl px
152 -0.161279 6 Cl px 162 0.151776 6 Cl py
126 0.121085 5 C s 158 0.120686 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.458856D-02
MO Center= 2.3D-01, 3.5D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.408702 6 Cl py 165 0.305729 6 Cl py
163 -0.264643 6 Cl pz 153 -0.257981 6 Cl py
161 0.206351 6 Cl px 166 -0.196210 6 Cl pz
159 0.192895 6 Cl py 154 0.166736 6 Cl pz
164 0.155727 6 Cl px 152 -0.130257 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.427660D-02
MO Center= 9.6D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390589 5 C py 129 -0.315876 5 C pz
124 0.250826 5 C py 127 -0.237905 5 C px
99 -0.212503 4 O py 103 -0.207770 4 O py
125 -0.207795 5 C pz 132 0.206290 5 C py
95 -0.188955 4 O py 133 -0.185619 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025404D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988406 2 C s 39 1.917780 2 C s
223 1.509905 8 H s 72 -1.309379 3 O s
14 -1.124396 1 O s 130 -1.079351 5 C s
44 -0.574299 2 C px 35 -0.384595 2 C s
75 0.374205 3 O pz 17 -0.330422 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.127207D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.435996 7 Cl s 223 -2.173731 8 H s
205 -1.434742 7 Cl px 130 -1.361591 5 C s
131 -1.143037 5 C px 133 1.051056 5 C pz
207 0.691003 7 Cl pz 126 -0.625897 5 C s
167 0.555324 6 Cl s 101 0.380545 4 O s
Vector 40 Occ=0.000000D+00 E= 1.300519D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.496342 8 H s 130 -3.082289 5 C s
133 -1.657937 5 C pz 167 -1.272496 6 Cl s
132 -1.181819 5 C py 101 -1.003899 4 O s
222 0.682924 8 H s 43 -0.668484 2 C s
204 -0.590520 7 Cl s 39 -0.572674 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553766D-01
MO Center= -1.4D+00, 5.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.267295 5 C s 101 1.154887 4 O s
223 1.043381 8 H s 204 -0.920334 7 Cl s
46 0.915407 2 C pz 14 0.870568 1 O s
72 -0.813373 3 O s 131 0.811743 5 C px
205 0.744836 7 Cl px 45 0.564733 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571727D-01
MO Center= -2.3D+00, 1.4D+00, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.343380 1 O s 72 -2.013576 3 O s
46 1.766654 2 C pz 223 1.214900 8 H s
130 -1.111193 5 C s 42 1.004775 2 C pz
45 -0.854864 2 C py 41 -0.600698 2 C py
167 -0.571670 6 Cl s 101 0.429993 4 O s
Vector 43 Occ=0.000000D+00 E= 1.592767D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.492694 3 O s 14 -0.922979 1 O s
44 0.926636 2 C px 46 -0.911714 2 C pz
40 0.709950 2 C px 223 -0.573619 8 H s
42 -0.492819 2 C pz 39 -0.400950 2 C s
15 -0.384608 1 O px 36 0.349983 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608463D-01
MO Center= -8.3D-01, 3.5D-02, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.723469 5 C s 101 -1.477620 4 O s
204 1.400520 7 Cl s 131 -1.325257 5 C px
14 1.136250 1 O s 72 -1.006738 3 O s
46 0.951358 2 C pz 205 -0.852495 7 Cl px
132 -0.782619 5 C py 130 -0.705512 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674853D-01
MO Center= 3.9D-01, 1.6D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.860950 5 C s 223 -4.181611 8 H s
167 1.963188 6 Cl s 101 -1.416514 4 O s
204 -1.131905 7 Cl s 170 -1.034540 6 Cl pz
44 -1.013642 2 C px 205 0.611105 7 Cl px
131 0.592631 5 C px 43 -0.499373 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744795D-01
MO Center= -1.3D+00, 6.0D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.420181 4 O s 126 -1.323552 5 C s
45 -1.176715 2 C py 132 0.722890 5 C py
46 -0.507526 2 C pz 205 0.469832 7 Cl px
167 -0.447179 6 Cl s 133 0.415211 5 C pz
207 -0.397217 7 Cl pz 170 0.373168 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788525D-01
MO Center= 1.3D+00, -4.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.898765 8 H s 130 1.783705 5 C s
72 -1.259824 3 O s 43 1.063579 2 C s
46 0.931061 2 C pz 39 0.868949 2 C s
101 -0.744086 4 O s 44 0.701663 2 C px
207 -0.688848 7 Cl pz 206 0.665317 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967165D-01
MO Center= 7.8D-01, 3.5D-01, -7.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.498690 8 H s 130 2.462560 5 C s
43 1.894136 2 C s 44 1.596375 2 C px
206 -1.434826 7 Cl py 132 1.422842 5 C py
133 0.994431 5 C pz 167 -0.971601 6 Cl s
14 -0.855480 1 O s 207 -0.723649 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059802D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.149342 8 H s 130 -4.135434 5 C s
131 1.417104 5 C px 43 -1.333446 2 C s
205 -1.336696 7 Cl px 101 1.267861 4 O s
207 -1.269049 7 Cl pz 167 -1.001698 6 Cl s
170 0.919784 6 Cl pz 44 -0.871473 2 C px
Vector 50 Occ=0.000000D+00 E= 2.131856D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.729010 5 C pz 204 1.183329 7 Cl s
207 -1.035349 7 Cl pz 39 -1.025659 2 C s
131 -0.890874 5 C px 206 0.811899 7 Cl py
223 -0.813913 8 H s 132 -0.798953 5 C py
72 0.613498 3 O s 188 0.515379 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252420D-01
MO Center= 1.2D-01, 1.3D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.599059 5 C px 170 -1.211701 6 Cl pz
130 1.156748 5 C s 44 1.060821 2 C px
204 -0.980957 7 Cl s 43 0.825291 2 C s
223 -0.780473 8 H s 126 -0.719447 5 C s
45 -0.573844 2 C py 101 0.576507 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316383D-01
MO Center= 1.9D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.095442 5 C s 204 -2.343901 7 Cl s
39 2.192617 2 C s 132 1.519839 5 C py
169 -1.113822 6 Cl py 205 1.080342 7 Cl px
222 -1.044831 8 H s 223 -1.014019 8 H s
168 -0.914030 6 Cl px 72 -0.825128 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473242D-01
MO Center= 1.3D-03, -5.1D-01, 6.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.297487 5 C s 204 -6.702768 7 Cl s
223 -3.410912 8 H s 131 3.285973 5 C px
133 -2.378795 5 C pz 205 1.899469 7 Cl px
206 1.657173 7 Cl py 167 1.192197 6 Cl s
188 1.181533 7 Cl s 169 -0.967447 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.484213D-01
MO Center= -1.3D+00, 7.8D-01, 1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.261064 2 C s 130 3.203948 5 C s
14 -2.898243 1 O s 204 -2.841729 7 Cl s
72 -2.823225 3 O s 43 1.934474 2 C s
35 -1.627246 2 C s 131 1.477864 5 C px
75 1.466194 3 O pz 17 -1.298134 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524000D-01
MO Center= 2.5D-01, -4.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.806194 5 C s 223 -10.941389 8 H s
133 3.207022 5 C pz 39 -2.280579 2 C s
132 1.959333 5 C py 222 -1.916858 8 H s
167 1.762908 6 Cl s 14 1.359525 1 O s
126 -1.311484 5 C s 43 -1.043127 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752079D-01
MO Center= 8.7D-01, -1.5D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.662521 7 Cl s 130 -6.265895 5 C s
188 -3.248900 7 Cl s 205 -3.164950 7 Cl px
223 -3.034121 8 H s 131 -2.946882 5 C px
207 1.827876 7 Cl pz 133 1.489185 5 C pz
167 1.093856 6 Cl s 14 -0.962213 1 O s
Vector 57 Occ=0.000000D+00 E= 2.789556D-01
MO Center= -4.6D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.878539 2 C s 223 -5.850671 8 H s
130 3.581459 5 C s 168 3.086145 6 Cl px
72 -2.423144 3 O s 14 -2.341163 1 O s
167 -2.054327 6 Cl s 151 1.870946 6 Cl s
204 1.856868 7 Cl s 44 1.846340 2 C px
Vector 58 Occ=0.000000D+00 E= 3.007792D-01
MO Center= -1.4D+00, 3.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.392254 7 Cl s 223 -3.561870 8 H s
39 2.762875 2 C s 126 2.280634 5 C s
43 -2.213436 2 C s 133 2.071698 5 C pz
131 -1.953282 5 C px 101 -1.877691 4 O s
103 -1.307443 4 O py 205 -1.312884 7 Cl px
Vector 59 Occ=0.000000D+00 E= 3.013755D-01
MO Center= -9.5D-02, 4.2D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.486269 8 H s 130 -9.249432 5 C s
167 -6.038392 6 Cl s 151 2.982283 6 Cl s
39 -2.500800 2 C s 170 1.993588 6 Cl pz
222 1.750891 8 H s 43 -1.601244 2 C s
133 -1.560492 5 C pz 168 -1.502291 6 Cl px
Vector 60 Occ=0.000000D+00 E= 3.179892D-01
MO Center= -3.0D-01, -6.8D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.645202 5 C s 223 -4.693366 8 H s
204 -4.115320 7 Cl s 126 3.942687 5 C s
101 -3.894847 4 O s 132 1.940769 5 C py
103 -1.735924 4 O py 102 -1.681004 4 O px
43 1.619534 2 C s 131 1.448878 5 C px
Vector 61 Occ=0.000000D+00 E= 3.296880D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.934118 5 C s 204 -4.698441 7 Cl s
167 3.138135 6 Cl s 223 -3.043570 8 H s
131 2.321872 5 C px 151 -2.302265 6 Cl s
170 -1.863390 6 Cl pz 133 -1.568269 5 C pz
43 1.522643 2 C s 205 1.348834 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428111D-01
MO Center= -1.7D+00, 5.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.394092 1 O s 223 3.299581 8 H s
72 -2.359010 3 O s 17 2.300367 1 O pz
42 2.240744 2 C pz 75 2.165864 3 O pz
204 -2.129631 7 Cl s 43 -1.299445 2 C s
68 -1.296952 3 O s 131 1.295273 5 C px
Vector 63 Occ=0.000000D+00 E= 3.643410D-01
MO Center= -6.4D-01, -5.0D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.457106 5 C s 72 -3.003737 3 O s
42 1.890748 2 C pz 132 1.899514 5 C py
14 1.840304 1 O s 222 -1.782846 8 H s
103 -1.745486 4 O py 17 1.694227 1 O pz
75 1.518733 3 O pz 10 1.056386 1 O s
Vector 64 Occ=0.000000D+00 E= 3.665390D-01
MO Center= -5.4D-01, 1.3D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.698743 8 H s 126 -3.361743 5 C s
133 -2.456985 5 C pz 130 -2.289665 5 C s
17 1.744110 1 O pz 132 -1.640492 5 C py
42 1.515671 2 C pz 75 1.518331 3 O pz
14 1.482713 1 O s 72 -1.444908 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759054D-01
MO Center= -1.6D+00, 4.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.624181 3 O py 133 1.573376 5 C pz
45 -1.342978 2 C py 126 1.324711 5 C s
104 -1.221717 4 O pz 46 -1.192616 2 C pz
223 -1.146772 8 H s 15 1.103906 1 O px
131 1.096353 5 C px 14 -0.916435 1 O s
Vector 66 Occ=0.000000D+00 E= 3.776387D-01
MO Center= -1.6D+00, 5.4D-01, 7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.936565 5 C s 223 -2.534008 8 H s
101 -1.969853 4 O s 73 -1.715676 3 O px
167 1.548453 6 Cl s 204 1.478560 7 Cl s
16 -1.336287 1 O py 44 1.236665 2 C px
130 1.215503 5 C s 45 1.144788 2 C py
Vector 67 Occ=0.000000D+00 E= 3.891473D-01
MO Center= -2.1D+00, 1.2D+00, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.404110 5 C s 204 -4.114567 7 Cl s
223 -3.931770 8 H s 39 -3.702274 2 C s
101 -2.226010 4 O s 167 2.147298 6 Cl s
126 1.772339 5 C s 44 1.696771 2 C px
133 -1.684513 5 C pz 131 1.620720 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930203D-01
MO Center= -7.6D-01, -3.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.147701 5 C s 223 -6.156806 8 H s
101 -5.547059 4 O s 72 -4.305952 3 O s
167 3.353562 6 Cl s 126 3.090974 5 C s
14 2.692539 1 O s 39 2.534252 2 C s
46 1.936363 2 C pz 222 -1.828646 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964080D-01
MO Center= -1.7D+00, 7.3D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.960900 1 O s 72 -4.844334 3 O s
223 4.617354 8 H s 130 -3.468220 5 C s
167 -3.379589 6 Cl s 42 2.871441 2 C pz
46 2.571642 2 C pz 39 -2.396259 2 C s
101 2.354901 4 O s 126 -2.041293 5 C s
Vector 70 Occ=0.000000D+00 E= 4.324281D-01
MO Center= -7.0D-02, -1.4D+00, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.549457 5 C px 204 -4.344051 7 Cl s
133 -3.356682 5 C pz 102 -2.252618 4 O px
72 -2.119510 3 O s 223 2.090337 8 H s
97 -2.072663 4 O s 104 1.752094 4 O pz
222 1.654092 8 H s 14 1.601302 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638741D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.434763 2 C s 14 -5.996269 1 O s
72 -5.956259 3 O s 43 4.672011 2 C s
204 -3.374763 7 Cl s 130 3.021350 5 C s
131 2.007254 5 C px 101 1.988728 4 O s
223 -1.541060 8 H s 75 1.452185 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.703760D-01
MO Center= 9.5D-01, -1.2D+00, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.460925 5 C s 101 -7.798142 4 O s
130 3.744000 5 C s 223 -2.536080 8 H s
128 -2.338995 5 C py 204 2.249110 7 Cl s
103 -2.216096 4 O py 39 2.176081 2 C s
131 -2.118312 5 C px 97 -1.932333 4 O s
Vector 73 Occ=0.000000D+00 E= 5.216600D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.858596 5 C s 201 2.705109 7 Cl px
130 -2.674382 5 C s 188 -2.410792 7 Cl s
101 1.777912 4 O s 223 1.726470 8 H s
203 -1.524950 7 Cl pz 205 -1.337287 7 Cl px
127 1.329358 5 C px 131 1.051080 5 C px
Vector 74 Occ=0.000000D+00 E= 5.402693D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.837036 2 C s 101 0.785753 4 O s
131 0.719270 5 C px 126 -0.642051 5 C s
204 -0.535384 7 Cl s 215 -0.529929 7 Cl dxy
202 -0.511035 7 Cl py 201 0.500415 7 Cl px
206 0.481800 7 Cl py 214 0.450444 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.675098D-01
MO Center= 1.5D+00, -7.8D-01, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.269280 8 H s 126 -3.110656 5 C s
101 -1.668366 4 O s 151 -1.668861 6 Cl s
122 1.479510 5 C s 128 -1.352364 5 C py
127 -1.130614 5 C px 97 -1.019448 4 O s
221 -1.007768 8 H s 166 0.854381 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 5.766082D-01
MO Center= 1.6D+00, -7.1D-01, -9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.415953 5 C s 39 -2.687375 2 C s
101 -2.399992 4 O s 130 -2.020311 5 C s
204 1.261022 7 Cl s 202 -1.192553 7 Cl py
127 -1.097691 5 C px 122 -1.008781 5 C s
14 0.916318 1 O s 132 -0.915473 5 C py
Vector 77 Occ=0.000000D+00 E= 5.850197D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.295624 7 Cl py 203 -1.244363 7 Cl pz
201 -0.953152 7 Cl px 207 0.808184 7 Cl pz
206 -0.739180 7 Cl py 199 -0.666420 7 Cl py
200 0.620767 7 Cl pz 205 0.580668 7 Cl px
14 -0.462922 1 O s 198 0.440016 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.881480D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.720298 5 C py 222 -0.665880 8 H s
219 0.656927 7 Cl dzz 130 0.624823 5 C s
206 -0.555515 7 Cl py 126 -0.548263 5 C s
217 -0.543886 7 Cl dyy 216 0.540072 7 Cl dxz
202 0.521893 7 Cl py 39 0.444623 2 C s
Vector 79 Occ=0.000000D+00 E= 5.987899D-01
MO Center= 2.5D-01, 7.0D-03, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.343220 2 C s 126 -4.343311 5 C s
130 3.515158 5 C s 151 2.251986 6 Cl s
35 -2.148522 2 C s 223 -2.063631 8 H s
72 -1.978914 3 O s 122 1.824326 5 C s
14 -1.736820 1 O s 132 1.289068 5 C py
Vector 80 Occ=0.000000D+00 E= 6.153805D-01
MO Center= 1.5D-01, -9.0D-02, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.996501 5 C s 223 -7.574653 8 H s
126 -6.195434 5 C s 39 -4.943303 2 C s
222 -2.586487 8 H s 122 2.517645 5 C s
133 2.201971 5 C pz 72 1.912730 3 O s
35 1.851635 2 C s 167 1.644193 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255014D-01
MO Center= 4.2D-01, 2.4D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.376801 5 C s 223 -1.789030 8 H s
204 -1.599127 7 Cl s 101 -1.429921 4 O s
166 1.243742 6 Cl pz 126 -1.016478 5 C s
170 -0.935504 6 Cl pz 165 0.849975 6 Cl py
203 -0.786905 7 Cl pz 169 -0.742588 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.339574D-01
MO Center= 1.4D+00, -7.3D-01, -9.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.878184 5 C s 204 -3.636613 7 Cl s
126 3.189707 5 C s 223 -3.172734 8 H s
101 -3.096030 4 O s 188 2.208614 7 Cl s
39 1.720319 2 C s 43 1.607811 2 C s
131 1.442080 5 C px 14 -1.374473 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380857D-01
MO Center= 7.1D-01, -4.4D-01, -1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.519507 5 C s 223 4.564350 8 H s
130 -2.964983 5 C s 122 -2.762712 5 C s
204 -2.333224 7 Cl s 188 1.980969 7 Cl s
133 -1.827641 5 C pz 43 -1.736382 2 C s
140 -1.518667 5 C dxx 143 -1.511625 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.611166D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.075932 5 C s 166 -1.603763 6 Cl pz
222 -1.605571 8 H s 72 1.533952 3 O s
188 1.492095 7 Cl s 41 1.456430 2 C py
223 -1.445666 8 H s 14 -1.132794 1 O s
126 0.875015 5 C s 129 0.861092 5 C pz
Vector 85 Occ=0.000000D+00 E= 6.724340D-01
MO Center= 8.9D-01, -8.3D-03, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.805747 7 Cl s 204 -5.536250 7 Cl s
130 4.187668 5 C s 187 -2.133746 7 Cl s
39 -1.788399 2 C s 131 1.755158 5 C px
43 1.505698 2 C s 164 -1.497529 6 Cl px
168 1.432392 6 Cl px 205 1.419865 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.881793D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.776903 2 C s 188 2.673398 7 Cl s
14 -2.407493 1 O s 204 -2.114850 7 Cl s
126 -1.844908 5 C s 35 -1.742392 2 C s
42 -1.391848 2 C pz 165 1.190325 6 Cl py
56 -1.052534 2 C dyy 130 0.933450 5 C s
Vector 87 Occ=0.000000D+00 E= 6.956656D-01
MO Center= -1.2D-01, 2.7D-01, 6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.072618 2 C s 188 3.130741 7 Cl s
35 -3.026941 2 C s 223 3.036137 8 H s
204 -2.034384 7 Cl s 14 -1.875498 1 O s
53 -1.708996 2 C dxx 72 -1.659991 3 O s
56 -1.520280 2 C dyy 58 -1.478529 2 C dzz
Vector 88 Occ=0.000000D+00 E= 7.033888D-01
MO Center= -9.9D-01, 9.0D-01, 9.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.453844 2 C s 14 -3.006575 1 O s
35 -2.349984 2 C s 223 1.613521 8 H s
53 -1.439909 2 C dxx 41 1.286872 2 C py
58 -1.232068 2 C dzz 17 -1.179437 1 O pz
130 -1.184973 5 C s 204 -1.149015 7 Cl s
Vector 89 Occ=0.000000D+00 E= 7.050907D-01
MO Center= -9.8D-01, 5.4D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.531522 2 C s 126 -8.239520 5 C s
72 -4.185822 3 O s 35 -3.475438 2 C s
188 2.838423 7 Cl s 14 -2.649082 1 O s
122 2.464986 5 C s 222 2.367995 8 H s
43 2.256497 2 C s 130 2.108209 5 C s
Vector 90 Occ=0.000000D+00 E= 7.133416D-01
MO Center= -3.4D-01, 4.6D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.169266 2 C pz 72 -4.513462 3 O s
14 3.396766 1 O s 68 -3.372947 3 O s
10 2.982415 1 O s 39 2.919495 2 C s
130 2.482405 5 C s 151 -2.414901 6 Cl s
75 1.686927 3 O pz 223 -1.682478 8 H s
Vector 91 Occ=0.000000D+00 E= 7.254963D-01
MO Center= 1.8D-01, -3.1D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.199299 2 C s 126 8.767535 5 C s
188 -7.698686 7 Cl s 204 6.963611 7 Cl s
223 -3.882055 8 H s 72 -3.405794 3 O s
35 -3.218059 2 C s 187 2.719224 7 Cl s
122 -2.675495 5 C s 131 -2.283000 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361398D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.097543 2 C s 35 -2.382098 2 C s
126 -2.094082 5 C s 130 2.074752 5 C s
58 -1.536127 2 C dzz 53 -1.433870 2 C dxx
40 1.219916 2 C px 151 -1.218339 6 Cl s
223 -1.216741 8 H s 14 -1.176550 1 O s
Vector 93 Occ=0.000000D+00 E= 7.541387D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.752473 8 H s 151 3.304930 6 Cl s
130 -2.512312 5 C s 126 2.416086 5 C s
167 -2.425456 6 Cl s 39 -2.328593 2 C s
14 1.367972 1 O s 188 1.356791 7 Cl s
150 -1.183761 6 Cl s 180 -0.890212 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.675475D-01
MO Center= -2.4D-01, 2.9D-01, 1.0D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.814188 6 Cl s 223 7.625016 8 H s
130 -6.942848 5 C s 167 -5.201149 6 Cl s
42 -4.672246 2 C pz 72 3.982763 3 O s
126 -3.678581 5 C s 68 2.945235 3 O s
150 -2.890258 6 Cl s 222 2.597101 8 H s
Vector 95 Occ=0.000000D+00 E= 7.840431D-01
MO Center= 2.1D-01, -1.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.374135 2 C pz 14 5.806055 1 O s
222 -4.057659 8 H s 72 -3.956023 3 O s
151 3.763628 6 Cl s 68 -3.714172 3 O s
10 3.475929 1 O s 130 -2.597865 5 C s
39 -2.564051 2 C s 204 2.063991 7 Cl s
Vector 96 Occ=0.000000D+00 E= 7.853543D-01
MO Center= -5.3D-01, 9.7D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.397649 2 C pz 14 5.836522 1 O s
223 5.036086 8 H s 72 -4.398927 3 O s
10 3.683346 1 O s 188 3.410978 7 Cl s
167 -3.180748 6 Cl s 68 -3.139439 3 O s
151 3.089476 6 Cl s 222 2.723997 8 H s
Vector 97 Occ=0.000000D+00 E= 8.184105D-01
MO Center= 2.4D-01, -6.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.792982 5 C s 101 -4.532558 4 O s
130 4.397936 5 C s 222 -3.735444 8 H s
223 -3.567173 8 H s 127 -3.164199 5 C px
42 -3.032569 2 C pz 14 -2.532983 1 O s
72 2.258911 3 O s 97 -2.192312 4 O s
Vector 98 Occ=0.000000D+00 E= 8.560700D-01
MO Center= 1.7D+00, -7.8D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.952283 7 Cl s 130 3.532535 5 C s
204 -2.488223 7 Cl s 151 -2.336889 6 Cl s
187 -1.999578 7 Cl s 97 1.845208 4 O s
223 -1.512682 8 H s 217 -1.381472 7 Cl dyy
201 -1.297613 7 Cl px 205 1.232766 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.583817D-01
MO Center= 1.0D+00, -1.1D+00, -9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.994518 5 C s 128 0.848223 5 C py
10 0.811613 1 O s 223 -0.762946 8 H s
42 0.744242 2 C pz 72 -0.674019 3 O s
129 -0.625727 5 C pz 143 -0.621646 5 C dyy
127 -0.513145 5 C px 145 0.507203 5 C dzz
Vector 100 Occ=0.000000D+00 E= 8.762922D-01
MO Center= 1.2D+00, -7.3D-01, -5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.969933 4 O s 129 2.859334 5 C pz
128 2.709916 5 C py 188 -2.650307 7 Cl s
130 -2.481442 5 C s 151 -2.469764 6 Cl s
126 -2.413622 5 C s 204 2.223452 7 Cl s
221 -1.895772 8 H s 97 1.165447 4 O s
Vector 101 Occ=0.000000D+00 E= 9.656432D-01
MO Center= -2.3D+00, 1.3D+00, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.374477 2 C pz 72 -3.993079 3 O s
14 3.670189 1 O s 68 -2.450236 3 O s
222 2.145494 8 H s 10 1.886407 1 O s
71 1.763765 3 O pz 13 1.540778 1 O pz
38 1.303775 2 C pz 46 1.289396 2 C pz
Vector 102 Occ=0.000000D+00 E= 9.678519D-01
MO Center= -6.9D-01, 6.5D-01, 8.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -3.563650 8 H s 10 3.525165 1 O s
188 2.323283 7 Cl s 129 2.126327 5 C pz
35 -1.957704 2 C s 58 -1.949234 2 C dzz
13 1.891236 1 O pz 68 1.852418 3 O s
14 1.751178 1 O s 42 1.576538 2 C pz
Vector 103 Occ=0.000000D+00 E= 9.735698D-01
MO Center= 3.6D-01, -9.9D-02, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.256063 6 Cl s 222 -6.267790 8 H s
129 3.534910 5 C pz 188 3.233566 7 Cl s
68 -3.205881 3 O s 128 2.689760 5 C py
101 2.651244 4 O s 150 -2.445850 6 Cl s
126 2.245743 5 C s 58 1.988200 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.972579D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.879099 5 C dxy 142 -0.828938 5 C dxz
140 -0.717218 5 C dxx 144 -0.696497 5 C dyz
215 0.555930 7 Cl dxy 143 0.547245 5 C dyy
99 0.431277 4 O py 218 -0.429269 7 Cl dyz
202 -0.410287 7 Cl py 214 -0.404252 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030857D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.363958 2 C s 10 -5.581900 1 O s
68 -5.580547 3 O s 58 4.474265 2 C dzz
13 -3.952382 1 O pz 71 3.844895 3 O pz
72 -2.939044 3 O s 35 2.879884 2 C s
14 -2.647719 1 O s 151 -2.148990 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065883D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.167953 2 C dyz 12 1.441163 1 O py
70 -1.398287 3 O py 55 0.943744 2 C dxz
54 -0.771293 2 C dxy 126 0.772324 5 C s
11 0.739515 1 O px 58 0.739933 2 C dzz
69 -0.698116 3 O px 204 -0.637632 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099847D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.644377 2 C pz 72 -2.346866 3 O s
55 -2.209748 2 C dxz 14 2.094023 1 O s
11 -1.593134 1 O px 97 -1.563618 4 O s
57 1.297644 2 C dyz 222 1.249226 8 H s
69 1.165445 3 O px 68 -1.141866 3 O s
Vector 108 Occ=0.000000D+00 E= 1.128877D+00
MO Center= -1.4D-01, -1.7D+00, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.005097 4 O s 126 -5.288171 5 C s
130 -3.327544 5 C s 128 3.309430 5 C py
127 2.738457 5 C px 99 2.648820 4 O py
129 1.942593 5 C pz 223 1.933844 8 H s
98 1.757805 4 O px 97 1.725642 4 O s
Vector 109 Occ=0.000000D+00 E= 1.136681D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.347741 3 O s 10 5.128876 1 O s
14 -3.689985 1 O s 43 2.707328 2 C s
97 -2.621484 4 O s 72 -2.445668 3 O s
222 1.934644 8 H s 6 -1.658542 1 O s
64 -1.509853 3 O s 35 -1.418421 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141686D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.529241 3 O s 10 2.255461 1 O s
101 2.191077 4 O s 72 -2.046291 3 O s
43 1.200875 2 C s 128 1.154063 5 C py
127 0.921747 5 C px 64 -0.827477 3 O s
222 -0.775468 8 H s 97 0.753353 4 O s
Vector 111 Occ=0.000000D+00 E= 1.146025D+00
MO Center= -2.9D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.570872 4 O s 126 5.199479 5 C s
222 -5.210173 8 H s 130 4.490744 5 C s
223 -3.877827 8 H s 151 2.923622 6 Cl s
129 2.568701 5 C pz 128 2.437023 5 C py
10 2.272094 1 O s 68 2.218775 3 O s
Vector 112 Occ=0.000000D+00 E= 1.165906D+00
MO Center= -6.5D-01, -3.4D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.223248 5 C s 188 -2.463601 7 Cl s
130 -2.379255 5 C s 97 -1.762161 4 O s
223 1.707304 8 H s 14 1.637877 1 O s
10 -1.620669 1 O s 98 -1.449738 4 O px
72 -1.121646 3 O s 144 1.037646 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.170984D+00
MO Center= 1.8D-01, -2.9D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.076749 5 C s 188 -6.557771 7 Cl s
222 -3.299482 8 H s 130 -3.117292 5 C s
128 2.743023 5 C py 127 2.708184 5 C px
122 -2.463102 5 C s 97 2.372986 4 O s
187 2.234402 7 Cl s 151 2.213907 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182646D+00
MO Center= -3.9D-01, -7.6D-01, -7.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.548519 5 C s 223 -2.717064 8 H s
10 2.618242 1 O s 188 1.583337 7 Cl s
99 1.553305 4 O py 97 1.500314 4 O s
14 -1.327385 1 O s 43 1.285641 2 C s
222 -1.021087 8 H s 103 -1.010942 4 O py
Vector 115 Occ=0.000000D+00 E= 1.227473D+00
MO Center= -6.5D-01, -8.8D-01, -5.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.797887 7 Cl s 131 -2.044147 5 C px
133 1.810445 5 C pz 151 1.758185 6 Cl s
221 -1.660154 8 H s 144 1.589367 5 C dyz
98 -1.555880 4 O px 104 -1.352255 4 O pz
100 1.290850 4 O pz 68 1.281850 3 O s
Vector 116 Occ=0.000000D+00 E= 1.232825D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.501723 5 C s 12 -1.290219 1 O py
70 -1.279621 3 O py 74 1.031299 3 O py
97 1.029392 4 O s 16 1.020357 1 O py
45 -1.017395 2 C py 204 -0.810526 7 Cl s
223 -0.790041 8 H s 69 -0.670026 3 O px
Vector 117 Occ=0.000000D+00 E= 1.237959D+00
MO Center= -1.8D+00, 4.6D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.488908 1 O s 68 -2.322999 3 O s
14 -2.233083 1 O s 72 2.107636 3 O s
126 -1.715768 5 C s 46 -1.451949 2 C pz
204 1.404104 7 Cl s 131 -1.290186 5 C px
133 1.165192 5 C pz 13 -1.058856 1 O pz
Vector 118 Occ=0.000000D+00 E= 1.250521D+00
MO Center= 5.2D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.925745 5 C px 145 -0.895601 5 C dzz
98 0.889921 4 O px 223 -0.860447 8 H s
130 0.768034 5 C s 228 -0.751079 8 H py
68 0.739479 3 O s 102 -0.719193 4 O px
142 -0.660877 5 C dxz 167 0.634791 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.287038D+00
MO Center= -1.7D+00, 8.2D-01, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.217432 5 C s 97 4.901756 4 O s
130 2.768508 5 C s 39 2.581523 2 C s
72 -2.337046 3 O s 14 -2.226753 1 O s
43 2.158826 2 C s 10 2.099035 1 O s
68 1.899768 3 O s 204 -1.747155 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297884D+00
MO Center= 1.1D-01, -9.2D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.930610 4 O s 126 -8.015801 5 C s
128 3.471501 5 C py 127 2.517274 5 C px
129 2.265351 5 C pz 93 -2.149778 4 O s
151 -1.834536 6 Cl s 99 1.654330 4 O py
223 -1.615361 8 H s 130 1.454310 5 C s
Vector 121 Occ=0.000000D+00 E= 1.421747D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.340641 5 C s 129 -3.619459 5 C pz
222 3.242739 8 H s 151 -3.212353 6 Cl s
221 2.839907 8 H s 188 -2.557373 7 Cl s
101 -2.231847 4 O s 145 -2.235157 5 C dzz
128 -2.173790 5 C py 144 -1.621233 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511183D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.241823 2 C pz 10 14.877931 1 O s
68 -14.748733 3 O s 72 -7.273223 3 O s
14 7.024523 1 O s 13 4.147060 1 O pz
71 3.942213 3 O pz 40 -3.445622 2 C px
41 -3.164410 2 C py 6 -2.959723 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531088D+00
MO Center= 4.3D-01, -9.8D-01, -7.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.416178 5 C s 122 -4.496928 5 C s
145 -3.553062 5 C dzz 10 -3.254801 1 O s
42 -2.976457 2 C pz 140 -2.976520 5 C dxx
143 -2.820604 5 C dyy 39 -2.608499 2 C s
68 2.499164 3 O s 101 -2.417265 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543063D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.847457 2 C s 25 1.107840 1 O dxy
10 1.038610 1 O s 83 -1.022807 3 O dxy
42 0.823167 2 C pz 72 -0.717427 3 O s
35 -0.661764 2 C s 68 -0.608331 3 O s
58 -0.576832 2 C dzz 151 -0.557437 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548865D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.193129 5 C s 222 -1.259053 8 H s
10 1.214143 1 O s 42 1.208530 2 C pz
122 -1.164939 5 C s 68 -1.141434 3 O s
140 -0.888936 5 C dxx 151 0.818870 6 Cl s
145 -0.784301 5 C dzz 24 -0.665509 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559486D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.284981 2 C s 35 -8.186850 2 C s
58 -6.724369 2 C dzz 53 -5.947500 2 C dxx
56 -5.935021 2 C dyy 14 -5.579376 1 O s
72 -4.378425 3 O s 68 3.134802 3 O s
17 -1.991878 1 O pz 75 1.652063 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614420D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.480344 5 C s 122 -4.910304 5 C s
143 -4.709528 5 C dyy 140 -4.398437 5 C dxx
145 -3.965364 5 C dzz 97 2.720731 4 O s
130 -2.590069 5 C s 222 -2.338323 8 H s
188 2.289665 7 Cl s 223 2.003669 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682365D+00
MO Center= 7.4D-01, -7.7D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.321914 6 Cl s 221 3.696634 8 H s
144 -3.402601 5 C dyz 223 3.125277 8 H s
130 -2.441135 5 C s 229 -2.264317 8 H pz
39 -2.149145 2 C s 122 -2.150730 5 C s
222 1.825280 8 H s 167 -1.702161 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757098D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.946520 4 O dxy 116 0.745033 4 O dzz
115 -0.688235 4 O dyz 141 -0.628361 5 C dxy
111 -0.492091 4 O dxx 144 0.475290 5 C dyz
145 -0.469979 5 C dzz 140 0.387353 5 C dxx
130 0.375435 5 C s 228 -0.374916 8 H py
Vector 130 Occ=0.000000D+00 E= 1.787933D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.868736 3 O dxy 25 0.842765 1 O dxy
188 -0.664381 7 Cl s 54 -0.602088 2 C dxy
27 -0.493559 1 O dyy 85 -0.481694 3 O dyy
24 0.443386 1 O dxx 82 0.432455 3 O dxx
26 0.392579 1 O dxz 84 0.361942 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793532D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.877598 6 Cl s 188 1.418910 7 Cl s
39 -1.138227 2 C s 83 -0.909616 3 O dxy
25 -0.903623 1 O dxy 54 0.696366 2 C dxy
167 -0.601647 6 Cl s 56 0.578606 2 C dyy
180 -0.512384 6 Cl dyy 182 -0.509840 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822400D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.357876 7 Cl s 204 -4.751648 7 Cl s
219 -3.219303 7 Cl dzz 217 -3.138975 7 Cl dyy
126 -3.014304 5 C s 214 -2.978486 7 Cl dxx
130 2.575144 5 C s 221 1.768453 8 H s
222 1.736087 8 H s 131 1.595152 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919090D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.035921 7 Cl s 204 -4.331324 7 Cl s
214 -3.901191 7 Cl dxx 217 -3.590720 7 Cl dyy
219 -3.579593 7 Cl dzz 126 -3.014156 5 C s
151 -2.042417 6 Cl s 122 1.733359 5 C s
97 -1.701807 4 O s 130 1.654864 5 C s
Vector 134 Occ=0.000000D+00 E= 1.988593D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.145733 6 Cl s 182 -3.304130 6 Cl dzz
180 -3.284587 6 Cl dyy 177 -3.261734 6 Cl dxx
167 -2.230513 6 Cl s 58 2.181662 2 C dzz
222 -2.022351 8 H s 223 2.018595 8 H s
68 -1.577254 3 O s 188 1.585088 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032318D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.161328 1 O dyz 86 -1.151956 3 O dyz
151 -0.614392 6 Cl s 41 -0.570459 2 C py
12 0.515191 1 O py 70 0.504807 3 O py
84 -0.435224 3 O dxz 25 -0.422954 1 O dxy
26 0.413628 1 O dxz 87 -0.386127 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037602D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.332817 6 Cl s 177 -3.071342 6 Cl dxx
182 -3.078599 6 Cl dzz 180 -3.062021 6 Cl dyy
223 2.699624 8 H s 58 -2.329808 2 C dzz
167 -2.246173 6 Cl s 10 2.017498 1 O s
130 -1.882996 5 C s 68 1.638515 3 O s
Vector 137 Occ=0.000000D+00 E= 2.060284D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.639926 6 Cl s 113 -1.141214 4 O dxz
114 1.062911 4 O dyy 142 -1.056020 5 C dxz
143 1.034675 5 C dyy 39 -0.967459 2 C s
99 0.850435 4 O py 100 -0.707359 4 O pz
145 -0.611381 5 C dzz 111 -0.579680 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.282932D+00
MO Center= 8.8D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.109528 5 C dyz 221 -3.096251 8 H s
151 1.890210 6 Cl s 145 1.820196 5 C dzz
130 -1.776985 5 C s 188 1.592259 7 Cl s
223 1.473977 8 H s 143 1.309019 5 C dyy
115 1.275288 4 O dyz 122 1.222144 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366686D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.885091 2 C dzz 68 -9.560843 3 O s
10 -9.504685 1 O s 35 7.633660 2 C s
13 -4.485314 1 O pz 55 -4.454399 2 C dxz
71 4.302871 3 O pz 57 -4.021863 2 C dyz
39 2.124530 2 C s 69 -1.721250 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383199D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.454558 7 Cl py 196 1.353364 7 Cl py
200 1.220973 7 Cl pz 197 -1.135294 7 Cl pz
198 0.894996 7 Cl px 202 0.845872 7 Cl py
195 -0.835321 7 Cl px 203 -0.713475 7 Cl pz
58 -0.702629 2 C dzz 68 0.644947 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450663D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.650013 7 Cl pz 221 -1.639892 8 H s
197 -1.423071 7 Cl pz 199 1.092782 7 Cl py
196 -1.010315 7 Cl py 203 -0.929001 7 Cl pz
144 0.813590 5 C dyz 141 -0.777501 5 C dxy
202 -0.764524 7 Cl py 145 0.669017 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482363D+00
MO Center= -1.3D+00, 8.1D-01, 6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.522155 2 C dyz 70 -1.474948 3 O py
86 1.443654 3 O dyz 28 1.404692 1 O dyz
42 1.320370 2 C pz 12 1.306917 1 O py
55 -1.189473 2 C dxz 97 -1.105417 4 O s
10 1.005822 1 O s 68 -0.896308 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484206D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.505972 2 C dxz 42 -1.729935 2 C pz
11 1.533790 1 O px 26 1.527860 1 O dxz
57 1.470908 2 C dyz 69 -1.370976 3 O px
58 1.336074 2 C dzz 84 1.314487 3 O dxz
10 -1.267564 1 O s 68 1.197414 3 O s
Vector 144 Occ=0.000000D+00 E= 2.493357D+00
MO Center= 1.3D+00, -5.4D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.226299 4 O s 57 1.741731 2 C dyz
122 -1.022143 5 C s 212 -0.997885 7 Cl dyz
130 0.975683 5 C s 198 0.906868 7 Cl px
127 0.723588 5 C px 195 -0.720786 7 Cl px
223 -0.723592 8 H s 112 0.706203 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501608D+00
MO Center= -4.8D-02, 4.2D-01, 9.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.870040 2 C dxz 42 -1.436051 2 C pz
162 1.401072 6 Cl py 57 -1.359236 2 C dyz
68 1.338460 3 O s 10 -1.303971 1 O s
159 -1.304840 6 Cl py 165 -0.870951 6 Cl py
26 0.810163 1 O dxz 11 0.799197 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503891D+00
MO Center= 2.2D+00, -6.6D-01, -1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.844151 7 Cl dyy 213 -0.744517 7 Cl dzz
217 -0.545301 7 Cl dyy 210 -0.540269 7 Cl dxz
57 0.529727 2 C dyz 97 0.522198 4 O s
219 0.500214 7 Cl dzz 162 0.491053 6 Cl py
55 -0.476190 2 C dxz 159 -0.461049 6 Cl py
Vector 147 Occ=0.000000D+00 E= 2.521748D+00
MO Center= 2.0D+00, -7.3D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.113381 4 O s 122 -1.318691 5 C s
126 1.209599 5 C s 144 -1.153590 5 C dyz
198 -1.137199 7 Cl px 98 0.986407 4 O px
195 0.956443 7 Cl px 145 -0.946828 5 C dzz
143 -0.895352 5 C dyy 212 -0.888846 7 Cl dyz
Vector 148 Occ=0.000000D+00 E= 2.536238D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156344 8 H s 130 2.142857 5 C s
161 1.451658 6 Cl px 97 -1.382570 4 O s
158 -1.312637 6 Cl px 58 1.064655 2 C dzz
55 -1.030735 2 C dxz 163 0.994604 6 Cl pz
164 -0.983509 6 Cl px 160 -0.922644 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566493D+00
MO Center= 1.0D+00, -9.1D-01, -8.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.174445 4 O s 126 -3.970569 5 C s
101 1.700339 4 O s 99 1.648881 4 O py
221 -1.514734 8 H s 128 1.410585 5 C py
100 1.185541 4 O pz 115 1.132080 4 O dyz
124 1.118138 5 C py 112 1.081932 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593619D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.992441 7 Cl dxy 215 -0.791773 7 Cl dxy
212 -0.726229 7 Cl dyz 208 -0.689279 7 Cl dxx
218 0.581601 7 Cl dyz 214 0.571949 7 Cl dxx
210 -0.540773 7 Cl dxz 213 0.483968 7 Cl dzz
216 0.436880 7 Cl dxz 219 -0.361295 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606580D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.024784 6 Cl dxy 174 -0.658086 6 Cl dyy
178 -0.657230 6 Cl dxy 175 0.630900 6 Cl dyz
55 0.606701 2 C dxz 171 0.583515 6 Cl dxx
204 0.464804 7 Cl s 177 -0.442812 6 Cl dxx
222 -0.424227 8 H s 173 0.400771 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622738D+00
MO Center= -3.4D-01, 1.4D-01, 6.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.189689 4 O s 151 2.123867 6 Cl s
68 -1.958382 3 O s 58 -1.524712 2 C dzz
222 -1.349889 8 H s 128 1.223839 5 C py
99 1.191249 4 O py 126 -1.173853 5 C s
163 1.174508 6 Cl pz 101 1.144631 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633246D+00
MO Center= 5.9D-02, 2.4D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.567210 8 H s 39 1.455099 2 C s
58 -1.127230 2 C dzz 151 -1.052119 6 Cl s
97 -1.031841 4 O s 163 -0.815773 6 Cl pz
166 0.737366 6 Cl pz 129 -0.718012 5 C pz
160 0.711168 6 Cl pz 180 0.711054 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.652003D+00
MO Center= 8.3D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.644422 1 O s 42 1.244947 2 C pz
173 1.244368 6 Cl dxz 68 -1.203404 3 O s
172 -1.035027 6 Cl dxy 179 -0.839915 6 Cl dxz
13 0.820982 1 O pz 14 0.818517 1 O s
39 0.761389 2 C s 178 0.707318 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662686D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706007 2 C s 10 -2.705778 1 O s
58 -2.291553 2 C dzz 14 -1.608616 1 O s
13 -1.420872 1 O pz 6 1.253058 1 O s
55 1.242584 2 C dxz 42 -1.059422 2 C pz
97 -1.001677 4 O s 27 0.979424 1 O dyy
Vector 156 Occ=0.000000D+00 E= 2.680609D+00
MO Center= -1.1D-01, 4.0D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.733838 3 O s 42 -1.886878 2 C pz
10 -1.655565 1 O s 71 -1.391566 3 O pz
72 1.342677 3 O s 97 1.324389 4 O s
172 -0.900330 6 Cl dxy 14 -0.870891 1 O s
38 -0.864608 2 C pz 173 -0.784013 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.708895D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.939079 4 O s 188 -3.583225 7 Cl s
122 -2.398471 5 C s 127 2.009987 5 C px
128 1.996702 5 C py 99 1.934817 4 O py
98 1.779775 4 O px 222 -1.441393 8 H s
101 1.389206 4 O s 221 1.388676 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751874D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.372475 1 O s 68 -8.296364 3 O s
42 7.833980 2 C pz 72 -4.355054 3 O s
14 4.316055 1 O s 13 3.553907 1 O pz
71 3.358708 3 O pz 38 3.029228 2 C pz
40 -1.796008 2 C px 41 -1.620600 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813391D+00
MO Center= 1.4D+00, -6.7D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.648014 4 O s 188 3.122302 7 Cl s
126 -2.487925 5 C s 98 1.541199 4 O px
144 -1.460884 5 C dyz 129 1.341804 5 C pz
99 1.110685 4 O py 128 1.095821 5 C py
204 -1.089574 7 Cl s 219 -1.064439 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.828482D+00
MO Center= 9.4D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.248149 5 C py 68 -1.167866 3 O s
42 1.107471 2 C pz 125 -0.948929 5 C pz
10 0.942621 1 O s 120 -0.883722 5 C py
121 0.719391 5 C pz 129 0.686029 5 C pz
14 0.674852 1 O s 123 -0.650625 5 C px
Vector 161 Occ=0.000000D+00 E= 2.872465D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.705229 2 C py 33 -1.132715 2 C py
41 -0.816845 2 C py 36 0.768882 2 C px
188 0.678002 7 Cl s 32 -0.505639 2 C px
38 0.485129 2 C pz 97 0.444885 4 O s
28 -0.429957 1 O dyz 42 -0.414304 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886205D+00
MO Center= 4.9D-01, -7.1D-02, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.156252 4 O s 222 -2.679302 8 H s
151 2.206117 6 Cl s 188 2.101382 7 Cl s
129 1.792098 5 C pz 122 -1.731216 5 C s
128 1.599471 5 C py 98 1.291427 4 O px
144 -1.260730 5 C dyz 99 1.056562 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950260D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.718994 2 C px 32 -1.092831 2 C px
58 -1.088625 2 C dzz 188 -1.070233 7 Cl s
35 -1.043022 2 C s 40 -0.997419 2 C px
223 -0.977316 8 H s 68 0.917141 3 O s
10 0.877791 1 O s 97 -0.783860 4 O s
Vector 164 Occ=0.000000D+00 E= 3.062376D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.896830 4 O s 130 5.116865 5 C s
221 4.866101 8 H s 223 -3.711327 8 H s
101 -3.147697 4 O s 122 -3.044916 5 C s
140 -2.072139 5 C dxx 145 -1.626501 5 C dzz
188 1.569191 7 Cl s 229 -1.543759 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147619D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.859891 3 O s 10 4.464903 1 O s
72 -2.670686 3 O s 14 -2.629715 1 O s
43 2.137072 2 C s 87 -2.038399 3 O dzz
29 -1.911626 1 O dzz 82 -1.879744 3 O dxx
85 -1.846552 3 O dyy 39 1.814026 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176432D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.547495 4 O s 101 -2.750272 4 O s
114 -2.335005 4 O dyy 116 -2.263784 4 O dzz
111 -2.137404 4 O dxx 221 -1.906715 8 H s
93 -1.344932 4 O s 123 -1.240789 5 C px
141 1.237212 5 C dxy 122 1.226987 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221406D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.984408 1 O s 68 -4.645680 3 O s
38 -2.970396 2 C pz 29 -2.219637 1 O dzz
87 2.029834 3 O dzz 27 -1.642793 1 O dyy
24 -1.599640 1 O dxx 82 1.541214 3 O dxx
85 1.484456 3 O dyy 14 -1.459808 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271505D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327261 2 C dxy 50 -0.683549 2 C dyy
54 -0.657472 2 C dxy 47 0.619342 2 C dxx
49 0.555289 2 C dxz 97 -0.542262 4 O s
222 0.442431 8 H s 223 0.413073 8 H s
56 0.325381 2 C dyy 53 -0.319876 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332082D+00
MO Center= 7.7D-01, -1.1D+00, -9.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.872743 5 C dxy 139 0.838516 5 C dzz
138 -0.629381 5 C dyz 141 -0.576955 5 C dxy
145 -0.513929 5 C dzz 137 -0.482829 5 C dyy
144 0.459118 5 C dyz 68 0.381740 3 O s
151 0.358208 6 Cl s 134 -0.355587 5 C dxx
Vector 170 Occ=0.000000D+00 E= 3.345024D+00
MO Center= 6.0D-01, -9.4D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.769606 4 O s 221 1.712587 8 H s
144 -1.439163 5 C dyz 123 1.316465 5 C px
151 -1.161700 6 Cl s 101 -1.153283 4 O s
125 -1.113703 5 C pz 198 1.076634 7 Cl px
130 1.021167 5 C s 111 -0.971137 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355696D+00
MO Center= -1.7D+00, 8.9D-01, 7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.233854 4 O s 48 -1.157622 2 C dxy
10 0.968731 1 O s 130 0.954973 5 C s
221 0.868822 8 H s 223 -0.843149 8 H s
68 0.820010 3 O s 151 0.782449 6 Cl s
144 -0.730298 5 C dyz 54 0.669089 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.438932D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.991921 5 C dxz 137 -0.813897 5 C dyy
134 0.680697 5 C dxx 135 -0.585110 5 C dxy
138 0.522765 5 C dyz 142 -0.428556 5 C dxz
141 0.347051 5 C dxy 143 0.339832 5 C dyy
113 0.334695 4 O dxz 140 -0.332832 5 C dxx
Vector 173 Occ=0.000000D+00 E= 3.478477D+00
MO Center= 9.6D-01, -1.1D+00, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.674424 4 O s 126 3.340440 5 C s
142 -2.032392 5 C dxz 222 -1.661506 8 H s
128 1.625833 5 C py 122 -1.599057 5 C s
143 -1.478942 5 C dyy 221 -1.458248 8 H s
188 -1.326096 7 Cl s 141 -1.289221 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492327D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.581967 2 C dyz 28 0.723312 1 O dyz
86 0.715078 3 O dyz 49 0.530862 2 C dxz
48 -0.516853 2 C dxy 52 0.497443 2 C dzz
50 -0.352128 2 C dyy 12 0.318080 1 O py
70 -0.317964 3 O py 83 -0.282977 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519702D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.936066 1 O s 68 -2.938872 3 O s
42 2.123657 2 C pz 49 1.639901 2 C dxz
51 -0.767901 2 C dyz 26 0.755466 1 O dxz
87 0.697969 3 O dzz 14 0.682070 1 O s
72 -0.679408 3 O s 24 -0.646063 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562090D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.362961 5 C s 97 -1.725038 4 O s
188 -1.692531 7 Cl s 122 -1.593676 5 C s
221 1.422036 8 H s 145 -1.350247 5 C dzz
143 -1.225827 5 C dyy 135 -1.130066 5 C dxy
136 0.974529 5 C dxz 141 0.861916 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.675304D+00
MO Center= 8.1D-01, -1.0D+00, -7.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.353624 5 C s 221 2.991696 8 H s
122 -2.865637 5 C s 68 -2.186364 3 O s
125 -2.080705 5 C pz 145 -2.037611 5 C dzz
229 -1.896337 8 H pz 10 1.837779 1 O s
124 -1.442025 5 C py 228 -1.424157 8 H py
Vector 178 Occ=0.000000D+00 E= 3.691512D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.690251 1 O s 68 -12.631521 3 O s
42 8.905622 2 C pz 38 4.834274 2 C pz
13 3.754410 1 O pz 71 3.690321 3 O pz
14 2.902015 1 O s 72 -2.912672 3 O s
40 -2.046358 2 C px 41 -1.833047 2 C py
Vector 179 Occ=0.000000D+00 E= 3.922446D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.160382 8 H s 124 -1.900274 5 C py
126 -1.797749 5 C s 125 -1.646926 5 C pz
144 -1.416662 5 C dyz 135 1.094406 5 C dxy
229 -1.054146 8 H pz 228 -0.928235 8 H py
127 0.870469 5 C px 130 -0.857366 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000280D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.102543 2 C s 58 1.730920 2 C dzz
35 -1.441055 2 C s 52 -1.373451 2 C dzz
55 -1.335861 2 C dxz 57 -1.217768 2 C dyz
56 -1.078383 2 C dyy 53 -1.048668 2 C dxx
49 0.836785 2 C dxz 51 0.773058 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087655D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.035722 1 O s 68 -0.888510 3 O s
42 0.824235 2 C pz 225 0.824280 8 H py
226 -0.701678 8 H pz 229 0.677361 8 H pz
228 -0.659360 8 H py 224 -0.554172 8 H px
227 0.462136 8 H px 39 -0.417157 2 C s
Vector 182 Occ=0.000000D+00 E= 4.227333D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.797252 4 O s 126 -2.510535 5 C s
101 1.320984 4 O s 127 1.279090 5 C px
227 -1.229345 8 H px 221 -1.213037 8 H s
128 1.156544 5 C py 224 1.019648 8 H px
125 0.966530 5 C pz 124 0.933809 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653799D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.822569 7 Cl s 187 6.867817 7 Cl s
214 -4.225518 7 Cl dxx 217 -4.242292 7 Cl dyy
219 -4.233909 7 Cl dzz 186 -3.719170 7 Cl s
204 -3.260487 7 Cl s 208 -3.196680 7 Cl dxx
211 -3.197249 7 Cl dyy 213 -3.198231 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760807D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.840242 6 Cl s 150 6.448187 6 Cl s
182 -4.020970 6 Cl dzz 180 -3.953557 6 Cl dyy
177 -3.904046 6 Cl dxx 149 -3.465240 6 Cl s
171 -2.996784 6 Cl dxx 174 -2.973868 6 Cl dyy
176 -2.954112 6 Cl dzz 223 1.965836 8 H s
Vector 185 Occ=0.000000D+00 E= 4.851617D+00
MO Center= 6.9D-01, -7.4D-01, -2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.844360 6 Cl s 150 2.635212 6 Cl s
177 -1.582944 6 Cl dxx 180 -1.543953 6 Cl dyy
223 1.496083 8 H s 182 -1.447450 6 Cl dzz
130 -1.402066 5 C s 149 -1.407455 6 Cl s
222 1.348514 8 H s 167 -1.256405 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086703D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.003261 1 O py 66 0.975518 3 O py
4 -0.805428 1 O py 62 -0.782302 3 O py
12 -0.710038 1 O py 70 -0.705605 3 O py
130 0.439656 5 C s 7 0.435633 1 O px
65 0.434449 3 O px 16 0.390663 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120490D+00
MO Center= 9.5D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.047689 4 O py 96 -0.890176 4 O pz
91 -0.845465 4 O py 92 0.718466 4 O pz
99 -0.684159 4 O py 94 -0.635433 4 O px
100 0.596284 4 O pz 90 0.512597 4 O px
98 0.439927 4 O px 103 0.387959 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131166D+00
MO Center= -2.5D+00, 1.3D+00, 9.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.980552 1 O px 65 0.964223 3 O px
151 0.911649 6 Cl s 39 -0.780849 2 C s
3 -0.773945 1 O px 61 -0.758933 3 O px
11 -0.752587 1 O px 130 -0.750693 5 C s
69 -0.719918 3 O px 150 0.619311 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166304D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.961653 3 O py 8 0.886042 1 O py
62 0.773382 3 O py 4 -0.713568 1 O py
7 0.577152 1 O px 3 -0.462162 1 O px
65 -0.448811 3 O px 70 0.416445 3 O py
151 0.410942 6 Cl s 51 0.399104 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192108D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.542763 2 C pz 68 -1.533877 3 O s
10 1.465025 1 O s 14 1.036403 1 O s
7 -0.956412 1 O px 65 0.957414 3 O px
72 -0.851611 3 O s 61 -0.766482 3 O px
3 0.757662 1 O px 66 -0.575070 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244772D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.051212 7 Cl s 204 -1.487256 7 Cl s
94 -1.157603 4 O px 96 1.053953 4 O pz
131 0.991481 5 C px 90 0.906735 4 O px
98 0.885030 4 O px 133 -0.811855 5 C pz
92 -0.804801 4 O pz 129 0.624762 5 C pz
Vector 192 Occ=0.000000D+00 E= 6.201185D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.945508 2 C pz 9 1.613559 1 O pz
67 1.615782 3 O pz 29 1.011607 1 O dzz
87 -1.011671 3 O dzz 5 -0.881612 1 O pz
63 -0.885288 3 O pz 36 -0.668192 2 C px
37 -0.611290 2 C py 71 0.505111 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.290455D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.606130 5 C s 126 -2.216304 5 C s
124 -1.861287 5 C py 95 -1.717036 4 O py
97 -1.629835 4 O s 143 1.396470 5 C dyy
123 -1.389377 5 C px 94 -1.334174 4 O px
112 -1.284983 4 O dxy 125 -1.206427 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645192D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.178197 2 C dzz 35 6.152306 2 C s
68 -4.640810 3 O s 10 -4.599689 1 O s
39 -3.558795 2 C s 55 -2.480056 2 C dxz
13 -2.410347 1 O pz 71 2.356814 3 O pz
57 -2.265895 2 C dyz 53 1.995840 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765884D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.027219 1 O dxy 77 -0.940864 3 O dxy
79 0.489609 3 O dyy 25 -0.476015 1 O dxy
78 -0.437140 3 O dxz 83 0.437418 3 O dxy
18 0.415387 1 O dxx 21 -0.416684 1 O dyy
76 -0.395002 3 O dxx 20 0.343786 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767630D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.879227 3 O dxy 19 0.836558 1 O dxy
18 -0.535650 1 O dxx 21 0.491244 1 O dyy
76 0.468522 3 O dxx 79 -0.470232 3 O dyy
80 -0.470042 3 O dyz 83 0.410524 3 O dxy
25 -0.389323 1 O dxy 22 0.334048 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855360D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.070521 4 O dxy 110 0.808963 4 O dzz
109 -0.779587 4 O dyz 105 -0.570333 4 O dxx
112 -0.547458 4 O dxy 116 -0.412484 4 O dzz
115 0.397747 4 O dyz 111 0.291936 4 O dxx
108 -0.238662 4 O dyy 141 0.180008 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872468D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.966580 3 O dxy 19 0.956925 1 O dxy
83 -0.510363 3 O dxy 25 -0.504349 1 O dxy
21 -0.492497 1 O dyy 79 -0.474071 3 O dyy
18 0.436567 1 O dxx 76 0.436331 3 O dxx
20 0.408314 1 O dxz 78 0.385624 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877196D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.915871 1 O dxy 77 0.919474 3 O dxy
18 -0.504500 1 O dxx 76 -0.486646 3 O dxx
25 -0.483241 1 O dxy 83 -0.484661 3 O dxy
21 0.469494 1 O dyy 79 0.460819 3 O dyy
80 0.411958 3 O dyz 22 0.393077 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905495D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.537141 4 O dxz 113 -0.915684 4 O dxz
109 -0.883371 4 O dyz 221 0.734999 8 H s
130 0.726044 5 C s 142 0.615958 5 C dxz
108 0.483745 4 O dyy 126 -0.454332 5 C s
128 -0.447521 5 C py 101 -0.423774 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037763D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.149506 1 O dyz 80 -1.148353 3 O dyz
28 -0.757081 1 O dyz 86 0.756684 3 O dyz
19 -0.396656 1 O dxy 78 -0.390308 3 O dxz
20 0.369206 1 O dxz 23 0.358059 1 O dzz
81 -0.359796 3 O dzz 77 0.348853 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074950D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.036381 4 O dxz 108 -0.974649 4 O dyy
113 -0.727847 4 O dxz 114 0.684536 4 O dyy
105 0.517475 4 O dxx 110 0.457934 4 O dzz
111 -0.363146 4 O dxx 143 0.341111 5 C dyy
142 -0.336749 5 C dxz 116 -0.325342 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078707D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.187966 2 C dzz 35 1.501491 2 C s
10 -1.487844 1 O s 68 -1.490336 3 O s
78 -1.201824 3 O dxz 20 1.175329 1 O dxz
84 0.906734 3 O dxz 55 -0.806803 2 C dxz
26 -0.776134 1 O dxz 13 -0.753556 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.218688D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.499552 4 O dyz 97 1.369201 4 O s
115 1.238387 4 O dyz 140 -0.852679 5 C dxx
100 0.750748 4 O pz 144 0.751971 5 C dyz
111 -0.737382 4 O dxx 105 0.708653 4 O dxx
130 -0.611167 5 C s 99 0.573011 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295386D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.325184 1 O s 68 -4.343489 3 O s
42 3.783897 2 C pz 38 2.646530 2 C pz
14 2.126513 1 O s 72 -2.106727 3 O s
71 1.919675 3 O pz 13 1.901631 1 O pz
40 -0.856813 2 C px 87 -0.849066 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312854D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.859966 4 O s 145 -1.735128 5 C dzz
126 1.693725 5 C s 106 -1.634534 4 O dxy
143 -1.582620 5 C dyy 112 1.422996 4 O dxy
98 1.361080 4 O px 221 1.295468 8 H s
144 -1.287112 5 C dyz 99 1.200706 4 O py
Vector 207 Occ=0.000000D+00 E= 7.358821D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.577577 2 C dyz 80 -1.133984 3 O dyz
86 1.115482 3 O dyz 22 -1.109047 1 O dyz
28 1.087546 1 O dyz 55 0.703425 2 C dxz
70 -0.674790 3 O py 12 0.655378 1 O py
20 -0.553858 1 O dxz 54 -0.552652 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367497D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.642216 2 C dxz 78 -1.241031 3 O dxz
84 1.243578 3 O dxz 20 -1.128911 1 O dxz
26 1.109591 1 O dxz 57 -0.952220 2 C dyz
22 0.780882 1 O dyz 28 -0.778817 1 O dyz
69 -0.749022 3 O px 11 0.649829 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485120D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.073863 2 C s 35 1.878104 2 C s
68 1.566725 3 O s 10 1.513250 1 O s
50 -1.350714 2 C dyy 47 -1.342811 2 C dxx
53 -1.047125 2 C dxx 56 -1.049932 2 C dyy
9 -0.714250 1 O pz 67 0.694372 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.920100D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.825526 5 C s 122 6.368103 5 C s
134 -3.110325 5 C dxx 137 -3.120130 5 C dyy
139 -3.093901 5 C dzz 140 -2.591851 5 C dxx
143 -2.520351 5 C dyy 145 -2.493988 5 C dzz
118 -1.761724 5 C s 130 -1.422623 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076570D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.515427 2 C s 35 4.933636 2 C s
58 -3.844319 2 C dzz 52 -3.195286 2 C dzz
53 -2.999489 2 C dxx 56 -2.999260 2 C dyy
47 -2.950896 2 C dxx 50 -2.945242 2 C dyy
31 -1.693359 2 C s 14 -1.604873 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446123D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935218 7 Cl s 188 4.801920 7 Cl s
185 -3.136002 7 Cl s 208 -2.603892 7 Cl dxx
211 -2.601020 7 Cl dyy 213 -2.602006 7 Cl dzz
217 -1.968802 7 Cl dyy 219 -1.965341 7 Cl dzz
214 -1.954016 7 Cl dxx 204 -1.519112 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458455D+01
MO Center= 2.4D-01, 3.6D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961899 6 Cl s 151 4.615187 6 Cl s
148 -3.135791 6 Cl s 171 -2.597871 6 Cl dxx
174 -2.595939 6 Cl dyy 176 -2.596106 6 Cl dzz
177 -1.936366 6 Cl dxx 180 -1.940787 6 Cl dyy
182 -1.940719 6 Cl dzz 149 1.350531 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775777D+01
MO Center= 4.5D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.420629 4 O s 97 5.794321 4 O s
105 -3.155946 4 O dxx 108 -3.154140 4 O dyy
110 -3.158760 4 O dzz 111 -2.531974 4 O dxx
116 -2.531024 4 O dzz 114 -2.513100 4 O dyy
89 -1.897252 4 O s 101 -1.904513 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778540D+01
MO Center= -2.4D+00, 1.2D+00, 9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.513222 3 O s 6 5.228984 1 O s
68 3.830792 3 O s 10 3.419663 1 O s
93 -2.341867 4 O s 76 -2.310513 3 O dxx
79 -2.310646 3 O dyy 81 -2.280875 3 O dzz
18 -2.180235 1 O dxx 21 -2.179070 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789971D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.762894 1 O s 68 -6.584934 3 O s
6 5.234179 1 O s 64 -4.994737 3 O s
42 3.063076 2 C pz 23 -2.413729 1 O dzz
18 -2.389714 1 O dxx 21 -2.390169 1 O dyy
81 2.313336 3 O dzz 76 2.288685 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593772D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.368399 7 Cl py 190 2.345040 7 Cl py
194 -2.004125 7 Cl pz 191 -1.984361 7 Cl pz
196 -1.663804 7 Cl py 192 -1.483872 7 Cl px
189 -1.469234 7 Cl px 197 1.407941 7 Cl pz
195 1.042372 7 Cl px 199 0.864401 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605238D+01
MO Center= 9.5D-01, -4.3D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.499116 6 Cl py 153 2.474189 6 Cl py
159 -1.754125 6 Cl py 194 1.345757 7 Cl pz
191 1.333901 7 Cl pz 193 1.287581 7 Cl py
190 1.276216 7 Cl py 155 1.168742 6 Cl px
152 1.157132 6 Cl px 197 -0.953956 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.610996D+01
MO Center= 1.9D+00, -4.8D-01, -7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.011658 7 Cl pz 191 1.994923 7 Cl pz
193 1.978114 7 Cl py 190 1.961654 7 Cl py
156 -1.607560 6 Cl py 153 -1.592361 6 Cl py
197 -1.431286 7 Cl pz 196 -1.407241 7 Cl py
159 1.133131 6 Cl py 157 1.031633 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620690D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.793593 6 Cl px 152 2.769640 6 Cl px
158 -1.983686 6 Cl px 157 1.942749 6 Cl pz
154 1.926070 6 Cl pz 160 -1.378472 6 Cl pz
161 1.073998 6 Cl px 223 -0.873556 8 H s
163 0.734100 6 Cl pz 130 0.724608 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651477D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.519081 6 Cl pz 154 2.504292 6 Cl pz
160 -1.825398 6 Cl pz 156 1.717981 6 Cl py
153 1.707914 6 Cl py 155 -1.624570 6 Cl px
152 -1.615031 6 Cl px 159 -1.245369 6 Cl py
158 1.177894 6 Cl px 163 1.021725 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689425D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.116542 7 Cl px 192 3.119640 7 Cl px
195 -2.364333 7 Cl px 198 1.552005 7 Cl px
191 -1.402362 7 Cl pz 194 -1.403751 7 Cl pz
197 1.063898 7 Cl pz 190 0.765329 7 Cl py
193 0.766087 7 Cl py 200 -0.698726 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512224D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.830130 5 C s 122 5.444967 5 C s
118 -4.496533 5 C s 140 -3.123496 5 C dxx
145 -2.933550 5 C dzz 143 -2.881056 5 C dyy
134 -2.721519 5 C dxx 139 -2.731492 5 C dzz
137 -2.698769 5 C dyy 117 2.533847 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545976D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.032309 2 C s 35 5.337989 2 C s
31 -4.531084 2 C s 53 -3.336835 2 C dxx
56 -3.350549 2 C dyy 47 -2.805626 2 C dxx
50 -2.804934 2 C dyy 58 -2.599228 2 C dzz
52 -2.561172 2 C dzz 30 2.542284 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691358D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892242 4 O s 93 5.239732 4 O s
89 -4.250169 4 O s 88 2.666191 4 O s
111 -2.345708 4 O dxx 114 -2.331177 4 O dyy
116 -2.339912 4 O dzz 105 -2.289036 4 O dxx
108 -2.288267 4 O dyy 110 -2.291314 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709743D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.922097 3 O s 6 3.762767 1 O s
68 3.763586 3 O s 10 3.421388 1 O s
60 -3.089692 3 O s 2 -2.943716 1 O s
59 1.932960 3 O s 1 1.841611 1 O s
76 -1.678357 3 O dxx 79 -1.678187 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762602D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.922431 1 O s 68 -6.745471 3 O s
6 3.518292 1 O s 64 -3.350016 3 O s
42 3.312746 2 C pz 2 -3.159616 1 O s
60 3.025702 3 O s 24 -2.019542 1 O dxx
27 -2.020453 1 O dyy 1 1.964800 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212376D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976028 7 Cl s 185 -1.762880 7 Cl s
183 -1.553011 7 Cl s 187 1.105048 7 Cl s
188 1.079249 7 Cl s 186 0.782111 7 Cl s
208 -0.616604 7 Cl dxx 211 -0.616025 7 Cl dyy
213 -0.616229 7 Cl dzz 217 -0.438181 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213613D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.975971 6 Cl s 148 -1.762560 6 Cl s
146 -1.552999 6 Cl s 150 1.111362 6 Cl s
151 1.040045 6 Cl s 149 0.782644 6 Cl s
171 -0.615558 6 Cl dxx 174 -0.615160 6 Cl dyy
176 -0.615179 6 Cl dzz 177 -0.431678 6 Cl dxx
center of mass
--------------
x = 0.02697308 y = 0.00189666 z = -0.00164059
moments of inertia (a.u.)
------------------
2109.216202719369 1021.693474320004 1175.293443947043
1021.693474320004 3363.823578375620 -782.681381048545
1175.293443947043 -782.681381048545 2906.220727628937
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.815401 -0.407701 -0.407701 -0.000000
1 0 1 0 0.019622 0.009811 0.009811 -0.000000
1 0 0 1 -1.171592 -0.585796 -0.585796 -0.000000
2 2 0 0 -51.401347 -540.217739 -540.217739 1029.034131
2 1 1 0 2.647706 255.298099 255.298099 -507.948493
2 1 0 1 5.100188 292.519538 292.519538 -579.938888
2 0 2 0 -46.948956 -229.571323 -229.571323 412.193691
2 0 1 1 -5.491652 -196.669015 -196.669015 387.846379
2 0 0 2 -57.338940 -344.519959 -344.519959 631.700978
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.603325 3.378278 0.080631 0.000093 -0.000054 -0.000214
2 C -4.956001 2.893161 2.192934 0.000174 -0.000006 0.000589
3 O -5.554404 2.508724 4.270413 -0.000188 -0.000015 -0.000279
4 O 0.615890 -4.010478 -3.049595 0.000794 0.000932 0.000143
5 C 1.858554 -2.447887 -2.093832 -0.000683 -0.001226 0.000130
6 Cl 0.428707 0.681979 2.908433 -0.000132 0.000183 0.000170
7 Cl 5.064920 -1.649965 -3.533463 -0.000034 -0.000048 -0.000237
8 H 1.527754 -1.228084 -0.380674 -0.000023 0.000234 -0.000302
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.08 |
----------------------------------------
| WALL | 0.01 | 10.10 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1223.18769592 0.0D+00 0.00123 0.00043 0.00000 0.00000 80.2
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 81.4
Time prior to 1st pass: 81.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1846735450 -1.56D+03 5.83D-04 1.35D-02 86.9
d= 0,ls=0.0,diis 2 -1223.1869731315 -2.30D-03 7.41D-05 2.40D-04 92.4
d= 0,ls=0.0,diis 3 -1223.1869869774 -1.38D-05 4.13D-05 2.74D-04 98.1
d= 0,ls=0.0,diis 4 -1223.1870052938 -1.83D-05 1.76D-05 6.91D-05 103.6
d= 0,ls=0.0,diis 5 -1223.1870116267 -6.33D-06 6.75D-06 1.58D-06 109.1
d= 0,ls=0.0,diis 6 -1223.1870117860 -1.59D-07 1.98D-06 4.61D-07 114.6
Total DFT energy = -1223.187011785966
One electron energy = -2373.733160566358
Coulomb energy = 903.813607136158
Exchange-Corr. energy = -93.588555963071
Nuclear repulsion energy = 340.321097607305
Numeric. integr. density = 72.000003775738
Total iterative time = 33.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014150D+02
MO Center= 2.7D+00, -8.8D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012866D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907601D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552162 3 O s 60 0.462977 3 O s
68 0.040055 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907575D+01
MO Center= -2.4D+00, 1.8D+00, 4.7D-02, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552161 1 O s 2 0.462978 1 O s
10 0.039046 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905609D+01
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552627 4 O s 89 0.463497 4 O s
97 0.032980 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023301D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453204 2 C s
39 0.087928 2 C s 35 0.031637 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019068D+01
MO Center= 9.7D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565120 5 C s 118 0.453592 5 C s
126 0.069110 5 C s 122 0.029372 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329132D+00
MO Center= 2.7D+00, -8.8D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612364 7 Cl s 185 0.500773 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.200317D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612405 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091720D+00
MO Center= 2.7D+00, -8.8D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.120006 7 Cl px 191 -0.469784 7 Cl pz
192 0.302841 7 Cl px 190 0.215746 7 Cl py
194 -0.127026 7 Cl pz 193 0.058336 7 Cl py
195 0.048008 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085397D+00
MO Center= 2.7D+00, -8.8D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.836518 7 Cl py 191 -0.767648 7 Cl pz
189 -0.483127 7 Cl px 193 0.226135 7 Cl py
194 -0.207518 7 Cl pz 192 -0.130603 7 Cl px
196 0.035461 7 Cl py 197 -0.032540 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084128D+00
MO Center= 2.7D+00, -8.8D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.881027 7 Cl py 191 0.844063 7 Cl pz
193 0.238160 7 Cl py 194 0.228168 7 Cl pz
189 0.184325 7 Cl px 192 0.049827 7 Cl px
196 0.037238 7 Cl py 197 0.035677 7 Cl pz
Vector 13 Occ=2.000000D+00 E=-6.958939D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.759782 6 Cl py 154 0.761411 6 Cl pz
152 -0.604322 6 Cl px 156 0.205405 6 Cl py
157 0.205846 6 Cl pz 155 -0.163378 6 Cl px
159 0.032321 6 Cl py 160 0.032389 6 Cl pz
158 -0.025701 6 Cl px
Vector 14 Occ=2.000000D+00 E=-6.958297D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.917351 6 Cl px 154 0.819940 6 Cl pz
155 0.247997 6 Cl px 157 0.221663 6 Cl pz
153 -0.092055 6 Cl py 158 0.038975 6 Cl px
160 0.034839 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957972D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.967759 6 Cl py 152 0.561750 6 Cl px
154 -0.519836 6 Cl pz 156 0.261620 6 Cl py
155 0.151862 6 Cl px 157 -0.140531 6 Cl pz
159 0.041099 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032353D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.330088 1 O s 64 0.329073 3 O s
35 0.317920 2 C s 39 0.181363 2 C s
10 0.146324 1 O s 68 0.146481 3 O s
31 -0.126611 2 C s 2 -0.113686 1 O s
60 -0.113356 3 O s 30 -0.087275 2 C s
Vector 17 Occ=2.000000D+00 E=-9.919917D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367577 1 O s 64 -0.368595 3 O s
10 0.237945 1 O s 68 -0.238382 3 O s
34 -0.160506 2 C pz 38 -0.151755 2 C pz
2 -0.124909 1 O s 60 0.125239 3 O s
9 0.091663 1 O pz 67 0.090447 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.883284D-01
MO Center= 5.4D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494533 4 O s 97 0.280021 4 O s
122 0.223278 5 C s 89 -0.167181 4 O s
88 -0.108753 4 O s 126 0.101455 5 C s
118 -0.095854 5 C s 95 0.089499 4 O py
124 -0.083190 5 C py 120 -0.075482 5 C py
Vector 19 Occ=2.000000D+00 E=-6.950793D-01
MO Center= 2.4D+00, -9.4D-01, -1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.672095 7 Cl s 186 -0.376563 7 Cl s
188 0.267871 7 Cl s 185 -0.209147 7 Cl s
122 0.121226 5 C s 184 0.102321 7 Cl s
93 -0.095183 4 O s 214 0.077748 7 Cl dxx
123 0.074234 5 C px 204 0.069931 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.476949D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669524 6 Cl s 149 -0.389088 6 Cl s
151 0.345237 6 Cl s 148 -0.217399 6 Cl s
147 0.106268 6 Cl s 167 0.080774 6 Cl s
122 0.077378 5 C s 223 -0.066484 8 H s
130 0.059835 5 C s 182 0.057405 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.781221D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.436680 5 C s 97 -0.242988 4 O s
93 -0.227561 4 O s 187 -0.204382 7 Cl s
126 0.158799 5 C s 150 -0.150950 6 Cl s
221 0.143019 8 H s 188 -0.141745 7 Cl s
118 -0.134263 5 C s 220 0.120416 8 H s
Vector 22 Occ=2.000000D+00 E=-4.369570D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414423 2 C s 10 -0.318263 1 O s
68 -0.319065 3 O s 64 -0.259274 3 O s
6 -0.257887 1 O s 9 0.201292 1 O pz
67 -0.199520 3 O pz 5 0.151271 1 O pz
63 -0.149830 3 O pz 39 0.140158 2 C s
Vector 23 Occ=2.000000D+00 E=-3.953746D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253218 1 O pz 67 0.244177 3 O pz
10 -0.217021 1 O s 68 0.213494 3 O s
38 -0.202590 2 C pz 6 -0.189173 1 O s
64 0.187004 3 O s 5 0.180481 1 O pz
63 0.174074 3 O pz 13 0.163428 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.868072D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237661 2 C py 8 0.216378 1 O py
66 0.216445 3 O py 12 0.170443 1 O py
70 0.170930 3 O py 33 0.169138 2 C py
4 0.146713 1 O py 62 0.146778 3 O py
41 0.117422 2 C py 36 0.088202 2 C px
Vector 25 Occ=2.000000D+00 E=-3.835466D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237289 2 C px 7 0.221267 1 O px
65 0.212532 3 O px 11 0.176265 1 O px
32 0.169312 2 C px 69 0.163451 3 O px
3 0.149920 1 O px 61 0.144663 3 O px
40 0.111974 2 C px 37 -0.098330 2 C py
Vector 26 Occ=2.000000D+00 E=-3.765184D-01
MO Center= 4.9D-01, -1.7D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.239664 4 O px 97 -0.225529 4 O s
125 -0.202173 5 C pz 95 0.180365 4 O py
93 -0.173880 4 O s 90 0.168922 4 O px
98 0.165870 4 O px 124 -0.148591 5 C py
121 -0.142861 5 C pz 221 -0.135181 8 H s
Vector 27 Occ=2.000000D+00 E=-3.480914D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.244133 7 Cl px 123 -0.219799 5 C px
96 0.211399 4 O pz 95 0.179944 4 O py
100 0.162084 4 O pz 189 -0.158726 7 Cl px
119 -0.149581 5 C px 92 0.147646 4 O pz
187 0.145465 7 Cl s 188 0.144153 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.215652D-01
MO Center= 6.4D-01, -1.8D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211893 4 O py 96 -0.209016 4 O pz
99 0.171755 4 O py 124 0.172442 5 C py
100 -0.170953 4 O pz 94 -0.169286 4 O px
91 0.143116 4 O py 92 -0.141731 4 O pz
98 -0.138940 4 O px 125 -0.135263 5 C pz
Vector 29 Occ=2.000000D+00 E=-2.444436D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289752 1 O py 66 -0.290170 3 O py
12 0.237620 1 O py 70 -0.238212 3 O py
4 0.198153 1 O py 62 -0.198480 3 O py
7 0.104750 1 O px 65 -0.104964 3 O px
57 -0.092917 2 C dyz 11 0.085844 1 O px
Vector 30 Occ=2.000000D+00 E=-2.420659D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.299979 1 O px 65 -0.285296 3 O px
11 0.243882 1 O px 69 -0.235746 3 O px
3 0.205384 1 O px 61 -0.194695 3 O px
66 0.124713 3 O py 8 -0.110932 1 O py
70 0.101084 3 O py 55 -0.097318 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.957993D-01
MO Center= 2.5D+00, -9.8D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374176 7 Cl py 200 -0.297153 7 Cl pz
202 0.248814 7 Cl py 198 -0.245158 7 Cl px
190 -0.230878 7 Cl py 203 -0.196924 7 Cl pz
191 0.183181 7 Cl pz 196 0.172876 7 Cl py
201 -0.161230 7 Cl px 189 0.152151 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.919442D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.422037 7 Cl pz 203 0.276482 7 Cl pz
191 -0.263503 7 Cl pz 199 0.247266 7 Cl py
197 0.198829 7 Cl pz 202 0.170454 7 Cl py
190 -0.153194 7 Cl py 196 0.115503 7 Cl py
96 0.110269 4 O pz 130 -0.093419 5 C s
Vector 33 Occ=2.000000D+00 E=-1.837011D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.303416 7 Cl py 198 0.278999 7 Cl px
94 0.222913 4 O px 98 0.210610 4 O px
202 0.197600 7 Cl py 96 -0.191064 4 O pz
190 -0.188817 7 Cl py 189 -0.176618 7 Cl px
100 -0.173734 4 O pz 201 0.170151 7 Cl px
Vector 34 Occ=2.000000D+00 E=-8.928900D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.396163 6 Cl px 164 0.312641 6 Cl px
162 -0.301100 6 Cl py 152 -0.251539 6 Cl px
165 -0.233583 6 Cl py 130 -0.211976 5 C s
153 0.190749 6 Cl py 158 0.188160 6 Cl px
223 0.185099 8 H s 159 -0.142573 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.649416D-02
MO Center= 2.9D-01, 3.0D-01, 1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.399704 6 Cl pz 166 0.302380 6 Cl pz
161 0.279952 6 Cl px 154 -0.251984 6 Cl pz
164 0.214059 6 Cl px 160 0.188269 6 Cl pz
162 0.179336 6 Cl py 152 -0.177465 6 Cl px
165 0.133995 6 Cl py 158 0.132810 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.475094D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.387430 6 Cl py 163 -0.303401 6 Cl pz
165 0.289166 6 Cl py 153 -0.244554 6 Cl py
166 -0.226184 6 Cl pz 161 0.193401 6 Cl px
154 0.191159 6 Cl pz 159 0.182868 6 Cl py
164 0.146055 6 Cl px 160 -0.142906 6 Cl pz
Vector 37 Occ=0.000000D+00 E= 7.180454D-02
MO Center= 9.4D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.373340 5 C py 129 -0.341537 5 C pz
124 0.247001 5 C py 133 -0.233556 5 C pz
125 -0.226238 5 C pz 132 0.204316 5 C py
99 -0.201013 4 O py 127 -0.201597 5 C px
103 -0.197820 4 O py 100 0.193041 4 O pz
Vector 38 Occ=0.000000D+00 E= 1.023314D-01
MO Center= -3.4D+00, 1.8D+00, 9.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.985726 2 C s 39 1.919756 2 C s
223 1.517213 8 H s 72 -1.304025 3 O s
14 -1.128968 1 O s 130 -1.093040 5 C s
44 -0.575058 2 C px 35 -0.385608 2 C s
75 0.374896 3 O pz 133 -0.334601 5 C pz
Vector 39 Occ=0.000000D+00 E= 1.133438D-01
MO Center= 2.8D+00, -9.4D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.435026 7 Cl s 223 -2.177068 8 H s
205 -1.444897 7 Cl px 130 -1.342256 5 C s
131 -1.177596 5 C px 133 1.022450 5 C pz
207 0.682689 7 Cl pz 126 -0.587962 5 C s
167 0.568019 6 Cl s 101 0.368119 4 O s
Vector 40 Occ=0.000000D+00 E= 1.300911D-01
MO Center= 9.2D-01, -1.3D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.474279 8 H s 130 -3.055292 5 C s
133 -1.725622 5 C pz 167 -1.261096 6 Cl s
132 -1.082629 5 C py 101 -0.985332 4 O s
43 -0.675818 2 C s 222 0.669574 8 H s
204 -0.603608 7 Cl s 39 -0.554825 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553700D-01
MO Center= -1.7D+00, 7.7D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.118966 5 C s 101 1.019962 4 O s
223 0.891433 8 H s 204 -0.810330 7 Cl s
46 0.768581 2 C pz 131 0.710383 5 C px
72 -0.663573 3 O s 205 0.660525 7 Cl px
14 0.654001 1 O s 45 0.644122 2 C py
Vector 42 Occ=0.000000D+00 E= 1.570522D-01
MO Center= -2.3D+00, 1.3D+00, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.463460 1 O s 72 -2.108295 3 O s
46 1.885253 2 C pz 223 1.371260 8 H s
130 -1.214150 5 C s 42 1.078901 2 C pz
45 -0.795037 2 C py 167 -0.648439 6 Cl s
41 -0.562808 2 C py 101 0.492421 4 O s
Vector 43 Occ=0.000000D+00 E= 1.590739D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.469583 3 O s 14 -0.923224 1 O s
44 0.927502 2 C px 46 -0.896189 2 C pz
40 0.715303 2 C px 223 -0.559075 8 H s
42 -0.483013 2 C pz 15 -0.386256 1 O px
39 -0.382230 2 C s 36 0.353421 2 C px
Vector 44 Occ=0.000000D+00 E= 1.607555D-01
MO Center= -6.9D-01, -6.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.810446 5 C s 101 -1.540098 4 O s
204 1.413913 7 Cl s 131 -1.333156 5 C px
14 1.040990 1 O s 72 -0.919338 3 O s
205 -0.901334 7 Cl px 46 0.862873 2 C pz
132 -0.818959 5 C py 130 -0.672464 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674865D-01
MO Center= 3.8D-01, 1.5D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.824100 5 C s 223 -4.159634 8 H s
167 1.948319 6 Cl s 101 -1.380431 4 O s
204 -1.110988 7 Cl s 170 -1.031247 6 Cl pz
44 -1.017111 2 C px 205 0.629102 7 Cl px
131 0.617262 5 C px 43 -0.491518 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744112D-01
MO Center= -1.3D+00, 5.8D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.506862 4 O s 126 -1.420693 5 C s
45 -1.171256 2 C py 132 0.717879 5 C py
46 -0.517349 2 C pz 205 0.495275 7 Cl px
167 -0.479118 6 Cl s 130 -0.400987 5 C s
223 0.402717 8 H s 170 0.386219 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.787980D-01
MO Center= 1.3D+00, -4.9D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.877695 8 H s 130 -1.655892 5 C s
72 1.258702 3 O s 43 -1.087605 2 C s
46 -0.925259 2 C pz 39 -0.878627 2 C s
44 -0.711443 2 C px 206 -0.706493 7 Cl py
101 0.654784 4 O s 207 0.650128 7 Cl pz
Vector 48 Occ=0.000000D+00 E= 1.966196D-01
MO Center= 7.3D-01, 3.7D-01, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.599537 8 H s 130 2.547294 5 C s
43 1.934848 2 C s 44 1.625210 2 C px
206 -1.394516 7 Cl py 132 1.356684 5 C py
133 1.037556 5 C pz 167 -0.951852 6 Cl s
14 -0.871289 1 O s 207 -0.752030 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.057360D-01
MO Center= 1.8D+00, -7.4D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.029020 8 H s 130 -3.965793 5 C s
131 1.374554 5 C px 205 -1.317200 7 Cl px
43 -1.297544 2 C s 207 -1.281880 7 Cl pz
101 1.205999 4 O s 167 -1.005769 6 Cl s
170 0.925038 6 Cl pz 44 -0.854176 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132126D-01
MO Center= 1.2D+00, -8.1D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.858679 5 C pz 204 1.106905 7 Cl s
223 -1.096973 8 H s 207 -1.059499 7 Cl pz
39 -1.041797 2 C s 206 0.875899 7 Cl py
131 -0.849121 5 C px 132 -0.767493 5 C py
72 0.610962 3 O s 188 0.471396 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.254978D-01
MO Center= 1.8D-01, 1.6D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.600992 5 C px 130 1.369172 5 C s
170 -1.211047 6 Cl pz 44 1.036907 2 C px
204 -1.019104 7 Cl s 223 -0.869944 8 H s
43 0.796626 2 C s 222 -0.615128 8 H s
39 -0.577720 2 C s 126 -0.568384 5 C s
Vector 52 Occ=0.000000D+00 E= 2.315860D-01
MO Center= 1.8D-01, 4.3D-01, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.771601 5 C s 204 -2.481180 7 Cl s
39 2.284183 2 C s 132 1.380744 5 C py
169 -1.164644 6 Cl py 205 1.130048 7 Cl px
168 -0.896937 6 Cl px 72 -0.873290 3 O s
222 -0.875121 8 H s 126 -0.799434 5 C s
Vector 53 Occ=0.000000D+00 E= 2.474502D-01
MO Center= -4.8D-01, 1.5D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.840589 5 C s 204 -4.356215 7 Cl s
223 -3.222248 8 H s 39 -3.080286 2 C s
131 2.125339 5 C px 133 -2.016519 5 C pz
72 1.592321 3 O s 14 1.454629 1 O s
169 -1.362443 6 Cl py 167 1.332169 6 Cl s
Vector 54 Occ=0.000000D+00 E= 2.485262D-01
MO Center= -7.2D-01, 6.6D-02, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.337430 5 C s 204 -5.730500 7 Cl s
39 5.287830 2 C s 223 -2.916400 8 H s
131 2.875822 5 C px 14 -2.416440 1 O s
72 -2.259784 3 O s 43 2.023190 2 C s
205 1.607692 7 Cl px 75 1.394835 3 O pz
Vector 55 Occ=0.000000D+00 E= 2.524513D-01
MO Center= 1.5D-01, -3.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.190729 5 C s 223 -10.914583 8 H s
133 3.537350 5 C pz 39 -2.555889 2 C s
222 -2.016661 8 H s 132 1.842953 5 C py
167 1.708754 6 Cl s 14 1.523470 1 O s
126 -1.225491 5 C s 43 -1.150295 2 C s
Vector 56 Occ=0.000000D+00 E= 2.751783D-01
MO Center= 8.1D-01, -5.9D-02, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.920089 7 Cl s 130 -6.130370 5 C s
223 -3.512495 8 H s 188 -3.302547 7 Cl s
205 -3.278240 7 Cl px 131 -3.101529 5 C px
207 1.767711 7 Cl pz 43 1.679379 2 C s
133 1.589083 5 C pz 14 -1.250875 1 O s
Vector 57 Occ=0.000000D+00 E= 2.788873D-01
MO Center= -4.0D-01, 5.0D-01, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.698026 2 C s 223 -5.163028 8 H s
130 4.035793 5 C s 168 3.151284 6 Cl px
72 -2.313141 3 O s 14 -2.185968 1 O s
167 -2.145809 6 Cl s 151 1.882674 6 Cl s
44 1.814979 2 C px 39 1.721310 2 C s
Vector 58 Occ=0.000000D+00 E= 2.996147D-01
MO Center= -1.2D+00, 2.3D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.825846 8 H s 204 -4.775478 7 Cl s
39 -3.246892 2 C s 133 -2.426350 5 C pz
130 -2.324610 5 C s 167 -2.227702 6 Cl s
126 -2.200731 5 C s 131 2.196166 5 C px
101 1.776939 4 O s 43 1.607216 2 C s
Vector 59 Occ=0.000000D+00 E= 3.012810D-01
MO Center= -2.9D-01, 1.1D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 12.088603 8 H s 130 -8.849931 5 C s
167 -5.722201 6 Cl s 151 2.981434 6 Cl s
43 -2.029315 2 C s 170 1.903453 6 Cl pz
222 1.656868 8 H s 39 -1.641304 2 C s
72 1.571612 3 O s 168 -1.297828 6 Cl px
Vector 60 Occ=0.000000D+00 E= 3.186395D-01
MO Center= -4.1D-01, -5.8D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.433910 5 C s 223 -4.888065 8 H s
101 -3.861183 4 O s 126 3.806766 5 C s
204 -3.696581 7 Cl s 43 1.954337 2 C s
132 1.900065 5 C py 103 -1.866103 4 O py
102 -1.554193 4 O px 39 -1.474971 2 C s
Vector 61 Occ=0.000000D+00 E= 3.300133D-01
MO Center= -9.6D-01, 5.2D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.458369 5 C s 204 -5.001027 7 Cl s
223 -3.053219 8 H s 167 2.961881 6 Cl s
131 2.410126 5 C px 151 -2.193618 6 Cl s
170 -1.814489 6 Cl pz 43 1.533207 2 C s
205 1.470548 7 Cl px 133 -1.453702 5 C pz
Vector 62 Occ=0.000000D+00 E= 3.427592D-01
MO Center= -1.6D+00, 4.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.316607 1 O s 223 2.886507 8 H s
204 -2.572553 7 Cl s 17 2.298829 1 O pz
72 -2.246144 3 O s 42 2.164629 2 C pz
75 2.107765 3 O pz 131 1.403392 5 C px
68 -1.270214 3 O s 43 -1.189087 2 C s
Vector 63 Occ=0.000000D+00 E= 3.600826D-01
MO Center= -4.8D-01, -5.1D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.329203 5 C s 72 -2.819987 3 O s
222 -2.671431 8 H s 132 1.903809 5 C py
14 1.775395 1 O s 42 1.764242 2 C pz
103 -1.647622 4 O py 17 1.440272 1 O pz
75 1.327643 3 O pz 130 1.195858 5 C s
Vector 64 Occ=0.000000D+00 E= 3.692323D-01
MO Center= -8.7D-01, 3.2D-01, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.086672 8 H s 133 -2.431037 5 C pz
126 -2.351315 5 C s 130 -2.096948 5 C s
72 -1.986371 3 O s 17 1.966044 1 O pz
75 1.794734 3 O pz 42 1.766445 2 C pz
14 1.582151 1 O s 46 -1.444348 2 C pz
Vector 65 Occ=0.000000D+00 E= 3.756294D-01
MO Center= -1.9D+00, 6.4D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.611148 3 O py 45 1.510271 2 C py
133 -1.454185 5 C pz 101 -1.432276 4 O s
15 -1.187952 1 O px 104 1.073638 4 O pz
16 -1.052128 1 O py 131 -1.040480 5 C px
46 0.981690 2 C pz 44 0.944734 2 C px
Vector 66 Occ=0.000000D+00 E= 3.785495D-01
MO Center= -1.2D+00, 1.0D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.558802 5 C s 223 -1.965860 8 H s
73 -1.628893 3 O px 101 -1.624235 4 O s
133 1.321473 5 C pz 104 -1.307846 4 O pz
204 1.274138 7 Cl s 102 -1.146552 4 O px
16 -1.111406 1 O py 167 1.112862 6 Cl s
Vector 67 Occ=0.000000D+00 E= 3.882999D-01
MO Center= -2.2D+00, 1.3D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.376871 5 C s 223 -4.238142 8 H s
204 -3.912231 7 Cl s 39 -3.637653 2 C s
167 2.268308 6 Cl s 101 -2.083031 4 O s
126 1.787947 5 C s 44 1.741671 2 C px
131 1.718920 5 C px 45 -1.536673 2 C py
Vector 68 Occ=0.000000D+00 E= 3.933616D-01
MO Center= -1.0D+00, -9.2D-02, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.887187 5 C s 223 -5.681685 8 H s
101 -5.267454 4 O s 72 -4.670160 3 O s
14 3.389605 1 O s 167 3.002748 6 Cl s
126 2.905331 5 C s 46 2.223892 2 C pz
39 2.185997 2 C s 222 -1.738807 8 H s
Vector 69 Occ=0.000000D+00 E= 3.963826D-01
MO Center= -1.4D+00, 5.1D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.676699 1 O s 223 5.428721 8 H s
72 -4.378949 3 O s 130 -4.389541 5 C s
167 -3.771341 6 Cl s 101 3.057015 4 O s
42 2.703367 2 C pz 39 -2.650141 2 C s
126 -2.519538 5 C s 46 2.391951 2 C pz
Vector 70 Occ=0.000000D+00 E= 4.337142D-01
MO Center= 3.4D-02, -1.4D+00, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.492127 5 C px 204 -4.360117 7 Cl s
133 -3.363191 5 C pz 72 -2.337119 3 O s
102 -2.287510 4 O px 97 -2.233363 4 O s
223 1.968870 8 H s 222 1.681953 8 H s
104 1.667187 4 O pz 14 1.423431 1 O s
Vector 71 Occ=0.000000D+00 E= 4.631564D-01
MO Center= -1.8D+00, 8.8D-01, 1.0D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.345628 2 C s 14 -5.947177 1 O s
72 -5.910226 3 O s 43 4.672195 2 C s
204 -3.477206 7 Cl s 130 2.922312 5 C s
101 2.458967 4 O s 131 2.143563 5 C px
126 -2.042440 5 C s 223 -1.569658 8 H s
Vector 72 Occ=0.000000D+00 E= 4.717370D-01
MO Center= 7.7D-01, -1.1D+00, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.415430 5 C s 101 -7.668720 4 O s
130 3.838365 5 C s 39 2.850271 2 C s
223 -2.700748 8 H s 204 2.416462 7 Cl s
128 -2.342351 5 C py 131 -2.293864 5 C px
103 -2.257504 4 O py 133 2.229942 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.219190D-01
MO Center= 3.1D+00, -8.2D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 2.749026 7 Cl px 126 2.688698 5 C s
130 -2.677594 5 C s 188 -2.391231 7 Cl s
101 1.929856 4 O s 223 1.709849 8 H s
203 -1.464573 7 Cl pz 127 1.348486 5 C px
205 -1.339416 7 Cl px 131 1.186830 5 C px
Vector 74 Occ=0.000000D+00 E= 5.389567D-01
MO Center= 2.2D+00, -8.9D-01, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.820237 2 C s 101 0.651449 4 O s
215 -0.558852 7 Cl dxy 216 0.514724 7 Cl dxz
202 -0.504997 7 Cl py 206 0.417883 7 Cl py
130 0.404036 5 C s 207 -0.405504 7 Cl pz
204 -0.402222 7 Cl s 201 0.397544 7 Cl px
Vector 75 Occ=0.000000D+00 E= 5.654858D-01
MO Center= 1.5D+00, -7.8D-01, -9.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.273100 8 H s 126 -3.030921 5 C s
101 -1.620222 4 O s 151 -1.543985 6 Cl s
122 1.463393 5 C s 128 -1.409677 5 C py
130 -1.135461 5 C s 97 -1.036228 4 O s
127 -1.035958 5 C px 221 -0.980251 8 H s
Vector 76 Occ=0.000000D+00 E= 5.760753D-01
MO Center= 1.9D+00, -7.2D-01, -1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.642060 5 C s 39 -2.374177 2 C s
101 -2.136013 4 O s 130 -2.030507 5 C s
202 -1.267275 7 Cl py 122 -1.147257 5 C s
204 1.136690 7 Cl s 223 0.908082 8 H s
127 -0.887593 5 C px 14 0.855892 1 O s
Vector 77 Occ=0.000000D+00 E= 5.858214D-01
MO Center= 2.5D+00, -9.3D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.413236 7 Cl py 203 -1.201231 7 Cl pz
201 -0.936896 7 Cl px 206 -0.858651 7 Cl py
207 0.850891 7 Cl pz 222 0.768181 8 H s
199 -0.716033 7 Cl py 200 0.602687 7 Cl pz
205 0.572477 7 Cl px 14 -0.494741 1 O s
Vector 78 Occ=0.000000D+00 E= 5.895228D-01
MO Center= 2.3D+00, -8.8D-01, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.966749 5 C s 223 0.916894 8 H s
127 0.720119 5 C px 130 -0.696623 5 C s
101 0.646680 4 O s 217 -0.648845 7 Cl dyy
216 0.606227 7 Cl dxz 222 -0.602699 8 H s
122 -0.573026 5 C s 143 -0.522191 5 C dyy
Vector 79 Occ=0.000000D+00 E= 5.996544D-01
MO Center= -9.7D-02, 2.4D-01, 3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.496733 2 C s 126 -3.521484 5 C s
35 -2.550017 2 C s 72 -2.327604 3 O s
151 2.249331 6 Cl s 130 2.156352 5 C s
14 -2.003943 1 O s 58 -1.428793 2 C dzz
122 1.435731 5 C s 56 -1.380647 2 C dyy
Vector 80 Occ=0.000000D+00 E= 6.138634D-01
MO Center= 5.0D-01, -3.3D-01, 6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.759939 5 C s 223 -8.079322 8 H s
126 -6.698909 5 C s 39 -3.154937 2 C s
222 -2.784791 8 H s 122 2.728627 5 C s
133 2.585288 5 C pz 145 1.641105 5 C dzz
143 1.501835 5 C dyy 132 1.406537 5 C py
Vector 81 Occ=0.000000D+00 E= 6.248034D-01
MO Center= 4.2D-01, 2.0D-01, 5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.165585 5 C s 223 -2.480235 8 H s
126 -1.957847 5 C s 204 -1.515028 7 Cl s
39 -1.476612 2 C s 166 1.230443 6 Cl pz
101 -1.216729 4 O s 170 -0.945328 6 Cl pz
122 0.845953 5 C s 167 0.815213 6 Cl s
Vector 82 Occ=0.000000D+00 E= 6.340662D-01
MO Center= 1.3D+00, -7.2D-01, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.250908 5 C s 126 3.440282 5 C s
204 -3.246970 7 Cl s 101 -3.061723 4 O s
223 -3.067975 8 H s 188 1.873894 7 Cl s
43 1.850551 2 C s 39 1.612948 2 C s
131 1.477731 5 C px 14 -1.318434 1 O s
Vector 83 Occ=0.000000D+00 E= 6.378951D-01
MO Center= 6.4D-01, -3.0D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.803442 5 C s 223 3.555295 8 H s
204 -2.943598 7 Cl s 122 -2.416220 5 C s
188 2.407413 7 Cl s 101 -1.758443 4 O s
133 -1.678876 5 C pz 43 -1.481273 2 C s
151 -1.472778 6 Cl s 140 -1.311403 5 C dxx
Vector 84 Occ=0.000000D+00 E= 6.619856D-01
MO Center= -7.0D-01, 7.1D-01, 1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.051886 5 C s 188 1.608975 7 Cl s
166 -1.550930 6 Cl pz 72 1.495157 3 O s
41 1.483061 2 C py 222 -1.427408 8 H s
223 -1.328724 8 H s 14 -1.248155 1 O s
129 0.838235 5 C pz 167 0.802764 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.724373D-01
MO Center= 9.1D-01, -3.1D-02, 4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.942891 7 Cl s 204 -5.633570 7 Cl s
130 4.568132 5 C s 187 -2.175640 7 Cl s
131 1.804479 5 C px 126 -1.729534 5 C s
39 -1.657958 2 C s 43 1.629136 2 C s
164 -1.514420 6 Cl px 168 1.484779 6 Cl px
Vector 86 Occ=0.000000D+00 E= 6.865258D-01
MO Center= -9.4D-01, 6.9D-01, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.320196 2 C s 126 -2.962985 5 C s
188 2.594083 7 Cl s 14 -2.481036 1 O s
204 -1.956375 7 Cl s 35 -1.603269 2 C s
42 -1.501382 2 C pz 165 1.284661 6 Cl py
130 1.252091 5 C s 122 1.075429 5 C s
Vector 87 Occ=0.000000D+00 E= 6.966611D-01
MO Center= -1.3D-01, 2.6D-01, 6.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.472504 2 C s 223 3.087103 8 H s
35 -2.557155 2 C s 188 2.150740 7 Cl s
126 2.095040 5 C s 130 -2.072484 5 C s
14 -1.463634 1 O s 53 -1.453047 2 C dxx
204 -1.346772 7 Cl s 56 -1.285129 2 C dyy
Vector 88 Occ=0.000000D+00 E= 7.032396D-01
MO Center= -1.2D+00, 1.1D+00, 8.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.573299 2 C s 14 -3.936758 1 O s
35 -3.598206 2 C s 72 -2.361151 3 O s
126 -2.330251 5 C s 188 2.197957 7 Cl s
53 -2.011262 2 C dxx 58 -1.872795 2 C dzz
204 -1.845644 7 Cl s 56 -1.647062 2 C dyy
Vector 89 Occ=0.000000D+00 E= 7.049042D-01
MO Center= -8.4D-01, 3.5D-01, 8.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.197332 2 C s 126 -7.081233 5 C s
72 -3.617485 3 O s 35 -2.738890 2 C s
188 2.448775 7 Cl s 122 2.074114 5 C s
222 1.904883 8 H s 223 -1.859136 8 H s
130 1.802875 5 C s 56 -1.661864 2 C dyy
Vector 90 Occ=0.000000D+00 E= 7.133872D-01
MO Center= -4.7D-01, 5.3D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.436899 2 C s 42 5.286689 2 C pz
72 -5.277697 3 O s 68 -3.465733 3 O s
10 3.044255 1 O s 14 2.773822 1 O s
130 2.406500 5 C s 151 -2.253567 6 Cl s
223 -2.085184 8 H s 75 2.000632 3 O pz
Vector 91 Occ=0.000000D+00 E= 7.237319D-01
MO Center= 1.6D-01, -3.4D-02, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.093508 5 C s 39 8.866885 2 C s
188 -7.750192 7 Cl s 204 6.925577 7 Cl s
223 -3.384203 8 H s 122 -2.819076 5 C s
35 -2.723439 2 C s 187 2.733880 7 Cl s
72 -2.569985 3 O s 130 -2.441644 5 C s
Vector 92 Occ=0.000000D+00 E= 7.364791D-01
MO Center= -1.7D+00, 1.1D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.911880 2 C s 35 -2.643642 2 C s
223 -1.674149 8 H s 58 -1.663716 2 C dzz
130 1.609277 5 C s 53 -1.556979 2 C dxx
14 -1.436663 1 O s 126 -1.264500 5 C s
68 1.160349 3 O s 40 1.128005 2 C px
Vector 93 Occ=0.000000D+00 E= 7.535997D-01
MO Center= -1.0D+00, 7.5D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.815577 8 H s 151 3.481453 6 Cl s
130 -2.683943 5 C s 167 -2.547123 6 Cl s
126 2.415491 5 C s 39 -2.284937 2 C s
14 1.307665 1 O s 150 -1.248816 6 Cl s
188 1.182452 7 Cl s 180 -0.908347 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.680383D-01
MO Center= -6.5D-02, 1.2D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.829814 6 Cl s 223 7.490707 8 H s
130 -6.918940 5 C s 167 -5.065573 6 Cl s
42 -4.215832 2 C pz 126 -3.822170 5 C s
72 3.622181 3 O s 150 -2.898078 6 Cl s
68 2.606861 3 O s 101 2.478850 4 O s
Vector 95 Occ=0.000000D+00 E= 7.810598D-01
MO Center= 7.0D-01, -6.7D-01, -6.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.923000 8 H s 42 -4.035218 2 C pz
14 -3.422203 1 O s 204 -2.819104 7 Cl s
72 2.511664 3 O s 68 2.496331 3 O s
188 2.403541 7 Cl s 10 -2.190261 1 O s
129 -1.724162 5 C pz 151 -1.534711 6 Cl s
Vector 96 Occ=0.000000D+00 E= 7.845444D-01
MO Center= -1.2D+00, 6.9D-01, 7.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.208603 2 C pz 14 7.534392 1 O s
72 -5.474149 3 O s 223 5.444169 8 H s
10 4.641110 1 O s 151 4.328152 6 Cl s
68 -4.258937 3 O s 39 -3.415768 2 C s
167 -3.385062 6 Cl s 130 -3.064178 5 C s
Vector 97 Occ=0.000000D+00 E= 8.168631D-01
MO Center= 2.5D-01, -6.7D-01, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.538252 5 C s 101 -4.586626 4 O s
130 4.599979 5 C s 222 -3.639642 8 H s
223 -3.607773 8 H s 42 -3.090448 2 C pz
127 -3.059874 5 C px 14 -2.564697 1 O s
72 2.313709 3 O s 97 -2.241515 4 O s
Vector 98 Occ=0.000000D+00 E= 8.549005D-01
MO Center= 1.3D+00, -9.9D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.749975 7 Cl s 130 3.624575 5 C s
204 -2.572710 7 Cl s 129 -1.860706 5 C pz
151 -1.838438 6 Cl s 101 -1.546558 4 O s
187 -1.483544 7 Cl s 222 1.384360 8 H s
223 -1.297961 8 H s 126 -1.278684 5 C s
Vector 99 Occ=0.000000D+00 E= 8.554504D-01
MO Center= 1.2D+00, -6.5D-01, -8.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.616668 7 Cl s 222 -2.151547 8 H s
97 2.113098 4 O s 129 2.074207 5 C pz
130 2.055589 5 C s 151 -1.622896 6 Cl s
187 -1.476302 7 Cl s 204 -1.433708 7 Cl s
128 1.301157 5 C py 201 -1.140432 7 Cl px
Vector 100 Occ=0.000000D+00 E= 8.804770D-01
MO Center= 1.2D+00, -8.0D-01, -4.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.081511 6 Cl s 126 3.054689 5 C s
101 -2.461434 4 O s 128 -2.385577 5 C py
188 2.349029 7 Cl s 129 -1.876506 5 C pz
130 1.856518 5 C s 204 -1.770645 7 Cl s
221 1.614154 8 H s 150 -1.345215 6 Cl s
Vector 101 Occ=0.000000D+00 E= 9.646831D-01
MO Center= -6.5D-01, 5.6D-01, 8.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.024572 8 H s 68 -3.074895 3 O s
188 -2.652538 7 Cl s 129 -2.393233 5 C pz
72 -1.994524 3 O s 58 1.829213 2 C dzz
71 1.835011 3 O pz 10 -1.773937 1 O s
35 1.764379 2 C s 128 -1.655872 5 C py
Vector 102 Occ=0.000000D+00 E= 9.662727D-01
MO Center= -2.3D+00, 1.4D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.564749 2 C pz 14 4.072503 1 O s
72 -3.602859 3 O s 10 3.502844 1 O s
13 2.304074 1 O pz 38 1.266642 2 C pz
46 1.250577 2 C pz 41 -1.109960 2 C py
68 -1.107547 3 O s 71 1.017479 3 O pz
Vector 103 Occ=0.000000D+00 E= 9.770447D-01
MO Center= 4.5D-01, -1.9D-01, -5.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.096540 6 Cl s 222 -6.124016 8 H s
129 3.460277 5 C pz 188 3.196308 7 Cl s
68 -2.919863 3 O s 128 2.657993 5 C py
101 2.614101 4 O s 150 -2.387505 6 Cl s
126 1.959807 5 C s 58 1.896884 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.939431D-01
MO Center= 1.2D+00, -1.1D+00, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.922942 5 C dxz 140 0.808395 5 C dxx
141 -0.704583 5 C dxy 144 0.637544 5 C dyz
101 -0.630101 4 O s 128 -0.632536 5 C py
215 -0.569299 7 Cl dxy 130 0.554304 5 C s
99 -0.529295 4 O py 97 -0.435067 4 O s
Vector 105 Occ=0.000000D+00 E= 1.030049D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.389400 2 C s 10 -5.612117 1 O s
68 -5.623410 3 O s 58 4.498638 2 C dzz
13 -3.972613 1 O pz 71 3.872227 3 O pz
72 -2.941633 3 O s 35 2.901137 2 C s
14 -2.655711 1 O s 151 -2.144067 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065800D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.151523 2 C dyz 12 1.431564 1 O py
70 -1.389321 3 O py 55 0.969395 2 C dxz
126 0.840005 5 C s 54 -0.776890 2 C dxy
11 0.755271 1 O px 58 0.746581 2 C dzz
69 -0.718073 3 O px 204 -0.683556 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.100297D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.677829 2 C pz 72 -2.381809 3 O s
55 -2.197036 2 C dxz 14 2.141890 1 O s
11 -1.583371 1 O px 97 -1.384744 4 O s
57 1.341124 2 C dyz 10 1.170845 1 O s
69 1.162155 3 O px 222 1.157466 8 H s
Vector 108 Occ=0.000000D+00 E= 1.127623D+00
MO Center= -1.3D-01, -1.7D+00, -1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.545413 4 O s 126 -5.113712 5 C s
128 3.711687 5 C py 99 3.087235 4 O py
97 2.992158 4 O s 127 2.588078 5 C px
130 -2.419619 5 C s 129 2.220205 5 C pz
98 1.902040 4 O px 222 -1.905270 8 H s
Vector 109 Occ=0.000000D+00 E= 1.135028D+00
MO Center= -2.1D+00, 9.9D-01, 5.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.691708 3 O s 10 4.419951 1 O s
97 -3.542345 4 O s 14 -3.356893 1 O s
222 2.579524 8 H s 43 2.391526 2 C s
72 -2.202250 3 O s 126 -1.725445 5 C s
6 -1.473846 1 O s 129 -1.444504 5 C pz
Vector 110 Occ=0.000000D+00 E= 1.141419D+00
MO Center= -2.2D+00, 9.6D-01, 8.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.787323 3 O s 10 3.660549 1 O s
72 -2.657421 3 O s 97 2.632770 4 O s
222 -2.379387 8 H s 128 1.891275 5 C py
151 1.772477 6 Cl s 43 1.763474 2 C s
126 1.676698 5 C s 188 -1.592758 7 Cl s
Vector 111 Occ=0.000000D+00 E= 1.144929D+00
MO Center= -5.2D-01, -3.2D-01, -5.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.801753 5 C s 97 5.484234 4 O s
130 4.732216 5 C s 222 -4.445287 8 H s
223 -4.007669 8 H s 101 -3.600790 4 O s
151 2.504769 6 Cl s 10 2.029127 1 O s
129 1.991469 5 C pz 122 -1.841398 5 C s
Vector 112 Occ=0.000000D+00 E= 1.167253D+00
MO Center= -1.9D+00, 8.1D-01, 4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.225646 1 O s 14 -1.951802 1 O s
72 1.683083 3 O s 68 -1.662052 3 O s
222 -1.622211 8 H s 97 1.265410 4 O s
46 -1.131497 2 C pz 101 1.121472 4 O s
129 1.022909 5 C pz 98 0.980823 4 O px
Vector 113 Occ=0.000000D+00 E= 1.175284D+00
MO Center= 1.0D+00, -9.7D-01, -9.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.835219 5 C s 188 -6.778323 7 Cl s
130 -4.941995 5 C s 127 2.664595 5 C px
223 2.438976 8 H s 204 2.331116 7 Cl s
187 2.309128 7 Cl s 128 2.166293 5 C py
122 -1.948802 5 C s 222 -1.926975 8 H s
Vector 114 Occ=0.000000D+00 E= 1.179622D+00
MO Center= -2.9D-01, -9.2D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.416346 5 C s 10 2.372579 1 O s
97 1.926535 4 O s 188 -1.811496 7 Cl s
99 1.324637 4 O py 223 -1.300311 8 H s
145 -1.182248 5 C dzz 222 -1.116695 8 H s
100 -1.035903 4 O pz 14 -1.017269 1 O s
Vector 115 Occ=0.000000D+00 E= 1.227611D+00
MO Center= -1.2D+00, -2.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.392585 7 Cl s 131 -1.820452 5 C px
14 1.742734 1 O s 68 1.739708 3 O s
151 1.572502 6 Cl s 72 -1.474071 3 O s
98 -1.476680 4 O px 221 -1.463079 8 H s
144 1.389510 5 C dyz 133 1.323174 5 C pz
Vector 116 Occ=0.000000D+00 E= 1.232939D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.494314 5 C s 12 -1.248182 1 O py
70 -1.249029 3 O py 16 1.014280 1 O py
74 1.016660 3 O py 45 -0.968704 2 C py
204 -0.891247 7 Cl s 223 -0.754028 8 H s
69 -0.643457 3 O px 97 0.603225 4 O s
Vector 117 Occ=0.000000D+00 E= 1.240410D+00
MO Center= -1.3D+00, -2.5D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.321637 1 O s 204 2.173253 7 Cl s
68 -2.090448 3 O s 131 -1.993219 5 C px
72 1.907034 3 O s 14 -1.812151 1 O s
126 -1.636960 5 C s 98 -1.557891 4 O px
133 1.467114 5 C pz 101 -1.284078 4 O s
Vector 118 Occ=0.000000D+00 E= 1.250211D+00
MO Center= 6.8D-01, -1.4D+00, -8.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.001108 4 O s 126 -2.810133 5 C s
130 2.399131 5 C s 223 -2.052054 8 H s
100 0.972006 4 O pz 128 0.956622 5 C py
98 0.780400 4 O px 228 -0.764462 8 H py
143 0.723893 5 C dyy 188 0.726545 7 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286830D+00
MO Center= -1.9D+00, 1.0D+00, 8.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.075660 5 C s 97 -3.688674 4 O s
39 -2.586861 2 C s 130 -2.590372 5 C s
72 2.398252 3 O s 10 -2.267630 1 O s
14 2.268992 1 O s 43 -2.215722 2 C s
68 -1.902032 3 O s 204 1.570602 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.298055D+00
MO Center= 3.0D-01, -1.0D+00, -9.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.927474 4 O s 126 -8.263346 5 C s
128 3.602034 5 C py 127 2.517472 5 C px
129 2.191427 5 C pz 93 -2.131141 4 O s
151 -1.762431 6 Cl s 99 1.750260 4 O py
98 1.365998 4 O px 130 1.327736 5 C s
Vector 121 Occ=0.000000D+00 E= 1.418266D+00
MO Center= 8.6D-01, -1.2D+00, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.153019 5 C s 129 -3.526376 5 C pz
151 -3.204326 6 Cl s 222 3.180263 8 H s
221 2.804052 8 H s 188 -2.573501 7 Cl s
145 -2.220316 5 C dzz 101 -2.118243 4 O s
128 -2.081427 5 C py 144 -1.591633 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511265D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.201414 2 C pz 10 14.839362 1 O s
68 -14.701737 3 O s 72 -7.258073 3 O s
14 7.006046 1 O s 13 4.133561 1 O pz
71 3.933984 3 O pz 40 -3.437728 2 C px
41 -3.155154 2 C py 6 -2.952201 1 O s
Vector 123 Occ=0.000000D+00 E= 1.528878D+00
MO Center= 4.8D-01, -9.9D-01, -8.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.080039 5 C s 122 -4.296196 5 C s
10 -3.515476 1 O s 145 -3.482408 5 C dzz
42 -3.288498 2 C pz 140 -2.899426 5 C dxx
68 2.817169 3 O s 143 -2.520365 5 C dyy
101 -2.398362 4 O s 39 -2.329607 2 C s
Vector 124 Occ=0.000000D+00 E= 1.543005D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.413209 2 C s 25 1.100522 1 O dxy
83 -1.014052 3 O dxy 10 0.851436 1 O s
126 0.829102 5 C s 42 0.667518 2 C pz
72 -0.541087 3 O s 68 -0.515843 3 O s
35 -0.509898 2 C s 151 -0.477035 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548292D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.866150 5 C s 10 1.210399 1 O s
42 1.210390 2 C pz 222 -1.201788 8 H s
68 -1.173158 3 O s 122 -0.984810 5 C s
140 -0.798210 5 C dxx 151 0.723237 6 Cl s
24 -0.669302 1 O dxx 145 -0.670026 5 C dzz
Vector 126 Occ=0.000000D+00 E= 1.558856D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.235093 2 C s 35 -8.176164 2 C s
58 -6.720885 2 C dzz 53 -5.938417 2 C dxx
56 -5.926631 2 C dyy 14 -5.529973 1 O s
72 -4.408981 3 O s 68 3.056689 3 O s
17 -1.978617 1 O pz 75 1.658774 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.611938D+00
MO Center= 1.0D+00, -8.8D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.584577 5 C s 122 -5.000915 5 C s
143 -4.838854 5 C dyy 140 -4.373701 5 C dxx
145 -4.023646 5 C dzz 97 2.671914 4 O s
130 -2.681628 5 C s 39 2.433359 2 C s
188 2.219041 7 Cl s 222 -2.156327 8 H s
Vector 128 Occ=0.000000D+00 E= 1.674147D+00
MO Center= 7.1D-01, -7.7D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.271462 6 Cl s 221 3.529486 8 H s
144 -3.311952 5 C dyz 223 3.182718 8 H s
130 -2.533102 5 C s 229 -2.376617 8 H pz
122 -2.048330 5 C s 39 -1.971726 2 C s
222 1.796064 8 H s 126 -1.757719 5 C s
Vector 129 Occ=0.000000D+00 E= 1.761802D+00
MO Center= 5.0D-01, -1.9D+00, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.911689 7 Cl s 221 0.910236 8 H s
145 -0.854153 5 C dzz 112 0.842230 4 O dxy
151 0.840254 6 Cl s 129 -0.834431 5 C pz
116 0.798692 4 O dzz 115 -0.655490 4 O dyz
228 -0.630688 8 H py 222 0.612377 8 H s
Vector 130 Occ=0.000000D+00 E= 1.787701D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.873916 3 O dxy 25 0.848791 1 O dxy
54 -0.607240 2 C dxy 188 -0.608083 7 Cl s
27 -0.490366 1 O dyy 85 -0.477982 3 O dyy
24 0.441561 1 O dxx 82 0.430538 3 O dxx
26 0.391147 1 O dxz 84 0.363202 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793140D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.881671 6 Cl s 188 1.403737 7 Cl s
39 -1.087235 2 C s 83 -0.904085 3 O dxy
25 -0.898883 1 O dxy 54 0.691727 2 C dxy
167 -0.603633 6 Cl s 56 0.569736 2 C dyy
180 -0.515422 6 Cl dyy 182 -0.514791 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.820708D+00
MO Center= 1.3D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.117041 7 Cl s 204 -4.637377 7 Cl s
219 -3.149514 7 Cl dzz 217 -3.079289 7 Cl dyy
126 -2.940093 5 C s 214 -2.894204 7 Cl dxx
130 2.498434 5 C s 221 1.816717 8 H s
222 1.742231 8 H s 131 1.578188 5 C px
Vector 133 Occ=0.000000D+00 E= 1.915925D+00
MO Center= 1.9D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.163017 7 Cl s 204 -4.359612 7 Cl s
214 -3.947338 7 Cl dxx 217 -3.624099 7 Cl dyy
219 -3.620049 7 Cl dzz 126 -3.062095 5 C s
151 -2.013642 6 Cl s 130 1.736609 5 C s
122 1.725209 5 C s 97 -1.653834 4 O s
Vector 134 Occ=0.000000D+00 E= 1.988200D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.186648 6 Cl s 182 -3.321946 6 Cl dzz
180 -3.302014 6 Cl dyy 177 -3.278907 6 Cl dxx
167 -2.240464 6 Cl s 58 2.126257 2 C dzz
222 -1.978823 8 H s 223 1.979897 8 H s
188 1.557782 7 Cl s 68 -1.520092 3 O s
Vector 135 Occ=0.000000D+00 E= 2.031958D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.169374 1 O dyz 86 -1.164075 3 O dyz
41 -0.579878 2 C py 70 0.516321 3 O py
12 0.508302 1 O py 84 -0.422047 3 O dxz
25 -0.419583 1 O dxy 26 0.391961 1 O dxz
37 -0.380161 2 C py 87 -0.373144 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037983D+00
MO Center= -1.1D+00, 8.9D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.381224 6 Cl s 177 -3.087733 6 Cl dxx
182 -3.095186 6 Cl dzz 180 -3.078808 6 Cl dyy
223 2.618920 8 H s 58 -2.330930 2 C dzz
167 -2.239667 6 Cl s 10 2.015855 1 O s
130 -1.829058 5 C s 68 1.642522 3 O s
Vector 137 Occ=0.000000D+00 E= 2.061673D+00
MO Center= 6.1D-01, -1.8D+00, -1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.157861 5 C dxz 114 -1.119775 4 O dyy
113 1.055953 4 O dxz 39 1.042076 2 C s
151 -1.013560 6 Cl s 143 -0.974139 5 C dyy
188 -0.914439 7 Cl s 99 -0.770321 4 O py
100 0.703406 4 O pz 98 0.646763 4 O px
Vector 138 Occ=0.000000D+00 E= 2.278954D+00
MO Center= 8.7D-01, -1.5D+00, -1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.109676 5 C dyz 221 -3.048734 8 H s
145 1.858382 5 C dzz 151 1.851024 6 Cl s
130 -1.680769 5 C s 188 1.566000 7 Cl s
115 1.377987 4 O dyz 223 1.384702 8 H s
122 1.209279 5 C s 143 1.195672 5 C dyy
Vector 139 Occ=0.000000D+00 E= 2.365833D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.907651 2 C dzz 68 -9.572194 3 O s
10 -9.519107 1 O s 35 7.649344 2 C s
13 -4.487196 1 O pz 55 -4.466432 2 C dxz
71 4.313365 3 O pz 57 -4.028633 2 C dyz
39 2.107927 2 C s 69 -1.710108 3 O px
Vector 140 Occ=0.000000D+00 E= 2.384287D+00
MO Center= 2.6D+00, -9.0D-01, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.371759 7 Cl py 196 1.282407 7 Cl py
200 1.275431 7 Cl pz 197 -1.198391 7 Cl pz
198 0.939350 7 Cl px 195 -0.845359 7 Cl px
202 0.805026 7 Cl py 203 -0.758591 7 Cl pz
68 0.555320 3 O s 58 -0.544223 2 C dzz
Vector 141 Occ=0.000000D+00 E= 2.450467D+00
MO Center= 2.3D+00, -8.6D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.621371 7 Cl pz 221 -1.615427 8 H s
197 -1.401152 7 Cl pz 199 1.139303 7 Cl py
196 -1.048188 7 Cl py 203 -0.918384 7 Cl pz
144 0.816251 5 C dyz 202 -0.778840 7 Cl py
141 -0.764510 5 C dxy 145 0.651566 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482407D+00
MO Center= -1.2D+00, 7.5D-01, 6.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.324799 2 C dyz 55 -1.448480 2 C dxz
42 1.436007 2 C pz 70 -1.397372 3 O py
86 1.365919 3 O dyz 28 1.326818 1 O dyz
12 1.221088 1 O py 10 1.058951 1 O s
97 -1.046893 4 O s 68 -0.987070 3 O s
Vector 143 Occ=0.000000D+00 E= 2.483958D+00
MO Center= -2.1D+00, 1.3D+00, 1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.307890 2 C dxz 57 1.725349 2 C dyz
42 -1.530611 2 C pz 11 1.453919 1 O px
26 1.440029 1 O dxz 58 1.354118 2 C dzz
69 -1.320472 3 O px 84 1.254757 3 O dxz
54 -1.201768 2 C dxy 10 -1.107642 1 O s
Vector 144 Occ=0.000000D+00 E= 2.491349D+00
MO Center= 1.4D+00, -5.9D-01, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.458209 4 O s 57 1.653442 2 C dyz
122 -1.072697 5 C s 212 -1.036254 7 Cl dyz
130 0.864056 5 C s 99 0.782694 4 O py
112 0.751085 4 O dxy 98 0.709651 4 O px
128 0.690813 5 C py 218 0.690722 7 Cl dyz
Vector 145 Occ=0.000000D+00 E= 2.501214D+00
MO Center= -3.0D-02, 3.7D-01, 6.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.009221 2 C dxz 57 -1.701023 2 C dyz
42 -1.598756 2 C pz 10 -1.428637 1 O s
68 1.323015 3 O s 162 1.166292 6 Cl py
159 -1.085802 6 Cl py 11 0.871841 1 O px
26 0.856904 1 O dxz 72 0.813746 3 O s
Vector 146 Occ=0.000000D+00 E= 2.504659D+00
MO Center= 1.9D+00, -5.1D-01, -8.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.854553 6 Cl py 159 0.799302 6 Cl py
211 -0.752898 7 Cl dyy 213 0.588448 7 Cl dzz
198 -0.571148 7 Cl px 163 0.550743 6 Cl pz
217 0.551668 7 Cl dyy 165 0.543196 6 Cl py
160 -0.516003 6 Cl pz 39 0.512459 2 C s
Vector 147 Occ=0.000000D+00 E= 2.522175D+00
MO Center= 2.0D+00, -7.0D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.028963 4 O s 122 -1.285941 5 C s
144 -1.210959 5 C dyz 126 1.153862 5 C s
198 -1.029184 7 Cl px 145 -0.999618 5 C dzz
212 -0.888232 7 Cl dyz 98 0.869794 4 O px
195 0.872206 7 Cl px 188 -0.849456 7 Cl s
Vector 148 Occ=0.000000D+00 E= 2.537101D+00
MO Center= 4.3D-01, 2.0D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.129865 5 C s 223 -2.137496 8 H s
161 1.444699 6 Cl px 158 -1.305185 6 Cl px
97 -1.201841 4 O s 55 -1.094446 2 C dxz
58 1.073685 2 C dzz 163 1.004076 6 Cl pz
164 -0.986302 6 Cl px 160 -0.930455 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566467D+00
MO Center= 1.1D+00, -9.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.322282 4 O s 126 -4.009621 5 C s
99 1.763247 4 O py 101 1.720034 4 O s
128 1.488336 5 C py 221 -1.457486 8 H s
124 1.198656 5 C py 100 1.154690 4 O pz
115 1.149598 4 O dyz 112 1.108995 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593660D+00
MO Center= 2.4D+00, -8.0D-01, -1.6D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.072563 7 Cl dxy 215 -0.857582 7 Cl dxy
212 -0.697397 7 Cl dyz 208 -0.666932 7 Cl dxx
214 0.574247 7 Cl dxx 210 -0.555264 7 Cl dxz
218 0.555854 7 Cl dyz 213 0.466869 7 Cl dzz
216 0.441145 7 Cl dxz 219 -0.330854 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.607087D+00
MO Center= 2.8D-01, 3.3D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.033620 6 Cl dxy 174 -0.674456 6 Cl dyy
178 -0.663647 6 Cl dxy 175 0.651480 6 Cl dyz
55 0.637205 2 C dxz 171 0.589697 6 Cl dxx
204 0.561642 7 Cl s 126 0.487646 5 C s
177 -0.453722 6 Cl dxx 222 -0.455714 8 H s
Vector 152 Occ=0.000000D+00 E= 2.621287D+00
MO Center= -3.1D-01, 1.4D-01, 7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.064720 4 O s 151 2.199705 6 Cl s
68 -1.944650 3 O s 58 -1.459462 2 C dzz
222 -1.424258 8 H s 163 1.223506 6 Cl pz
99 1.202150 4 O py 128 1.198139 5 C py
129 1.146050 5 C pz 101 1.086078 4 O s
Vector 153 Occ=0.000000D+00 E= 2.629524D+00
MO Center= 1.2D-01, 1.8D-01, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.554506 4 O s 222 -1.471267 8 H s
39 -1.308558 2 C s 58 1.150048 2 C dzz
151 0.789414 6 Cl s 128 0.728615 5 C py
129 0.713967 5 C pz 176 -0.696532 6 Cl dzz
163 0.684973 6 Cl pz 130 0.672920 5 C s
Vector 154 Occ=0.000000D+00 E= 2.651322D+00
MO Center= 1.2D-01, 3.6D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.487023 1 O s 173 1.223366 6 Cl dxz
68 -1.177929 3 O s 42 1.166846 2 C pz
172 -1.076326 6 Cl dxy 39 1.004696 2 C s
179 -0.826099 6 Cl dxz 13 0.744095 1 O pz
14 0.740382 1 O s 178 0.735785 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662621D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.707169 2 C s 10 -2.811407 1 O s
58 -2.278571 2 C dzz 14 -1.657907 1 O s
13 -1.471981 1 O pz 6 1.268281 1 O s
55 1.260720 2 C dxz 42 -1.140167 2 C pz
27 0.993590 1 O dyy 64 0.952403 3 O s
Vector 156 Occ=0.000000D+00 E= 2.679772D+00
MO Center= -1.1D-01, 3.6D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.707924 3 O s 97 1.865596 4 O s
42 -1.823870 2 C pz 10 -1.552873 1 O s
71 -1.384865 3 O pz 72 1.324240 3 O s
172 -0.872139 6 Cl dxy 144 -0.848943 5 C dyz
38 -0.844057 2 C pz 173 -0.808917 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.706356D+00
MO Center= 1.8D+00, -1.0D+00, -1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.666051 4 O s 188 -3.427143 7 Cl s
122 -2.294320 5 C s 128 2.002713 5 C py
99 1.909351 4 O py 127 1.819863 5 C px
98 1.658499 4 O px 221 1.452127 8 H s
101 1.291431 4 O s 210 -1.272837 7 Cl dxz
Vector 158 Occ=0.000000D+00 E= 2.751308D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.411872 1 O s 68 -8.331536 3 O s
42 7.870226 2 C pz 72 -4.378300 3 O s
14 4.330299 1 O s 13 3.572973 1 O pz
71 3.374794 3 O pz 38 3.043464 2 C pz
40 -1.802263 2 C px 41 -1.627703 2 C py
Vector 159 Occ=0.000000D+00 E= 2.801954D+00
MO Center= 1.5D+00, -9.2D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.513293 7 Cl s 97 3.057657 4 O s
126 -2.408173 5 C s 144 -1.360380 5 C dyz
98 1.187184 4 O px 219 -1.087255 7 Cl dzz
128 1.066091 5 C py 204 -1.039826 7 Cl s
99 1.020370 4 O py 129 0.969528 5 C pz
Vector 160 Occ=0.000000D+00 E= 2.835102D+00
MO Center= 7.6D-01, -7.4D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.568297 3 O s 42 1.466286 2 C pz
97 1.288250 4 O s 124 1.226730 5 C py
10 1.172883 1 O s 14 1.025397 1 O s
126 -0.916715 5 C s 72 -0.764723 3 O s
129 0.737693 5 C pz 151 -0.737537 6 Cl s
Vector 161 Occ=0.000000D+00 E= 2.872522D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.726036 2 C py 33 -1.149219 2 C py
41 -0.842837 2 C py 36 0.748997 2 C px
188 0.542026 7 Cl s 38 0.504910 2 C pz
32 -0.495884 2 C px 28 -0.440988 1 O dyz
86 0.409719 3 O dyz 16 0.378907 1 O py
Vector 162 Occ=0.000000D+00 E= 2.889835D+00
MO Center= 5.5D-01, -2.4D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.988700 4 O s 222 -2.542077 8 H s
151 2.153045 6 Cl s 129 2.010160 5 C pz
188 1.836281 7 Cl s 122 -1.619865 5 C s
128 1.442855 5 C py 98 1.327341 4 O px
144 -1.160584 5 C dyz 143 -1.024661 5 C dyy
Vector 163 Occ=0.000000D+00 E= 2.950095D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.697844 2 C px 188 -1.107287 7 Cl s
32 -1.080527 2 C px 58 -1.069660 2 C dzz
35 -1.026219 2 C s 40 -0.991424 2 C px
223 -0.909007 8 H s 68 0.888288 3 O s
10 0.870980 1 O s 97 -0.841141 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063473D+00
MO Center= 1.1D+00, -9.8D-01, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.836416 4 O s 130 5.078664 5 C s
221 4.857991 8 H s 223 -3.667668 8 H s
122 -3.051952 5 C s 101 -3.018585 4 O s
140 -2.034706 5 C dxx 145 -1.657513 5 C dzz
188 1.614541 7 Cl s 229 -1.570133 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147101D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.821407 3 O s 10 4.468128 1 O s
72 -2.662474 3 O s 14 -2.614625 1 O s
43 2.134456 2 C s 87 -2.025240 3 O dzz
29 -1.905541 1 O dzz 82 -1.866981 3 O dxx
85 -1.834336 3 O dyy 39 1.796926 2 C s
Vector 166 Occ=0.000000D+00 E= 3.172266D+00
MO Center= 4.4D-01, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.487252 4 O s 101 -2.852333 4 O s
114 -2.387466 4 O dyy 116 -2.216757 4 O dzz
111 -2.106961 4 O dxx 221 -1.751955 8 H s
93 -1.315398 4 O s 123 -1.208770 5 C px
141 1.209507 5 C dxy 122 1.139885 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221264D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.990998 1 O s 68 -4.648749 3 O s
38 -2.973742 2 C pz 29 -2.222549 1 O dzz
87 2.031400 3 O dzz 27 -1.645977 1 O dyy
24 -1.602867 1 O dxx 82 1.539840 3 O dxx
85 1.483415 3 O dyy 14 -1.459965 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271527D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.328806 2 C dxy 50 -0.683078 2 C dyy
54 -0.658880 2 C dxy 47 0.619127 2 C dxx
49 0.555313 2 C dxz 97 -0.504011 4 O s
223 0.470652 8 H s 222 0.465025 8 H s
204 -0.356457 7 Cl s 130 -0.338280 5 C s
Vector 169 Occ=0.000000D+00 E= 3.336897D+00
MO Center= 7.6D-01, -1.1D+00, -9.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.029592 4 O s 221 1.019134 8 H s
135 0.857910 5 C dxy 145 -0.849017 5 C dzz
139 0.785090 5 C dzz 125 -0.695239 5 C pz
101 -0.605973 4 O s 198 0.527868 7 Cl px
141 -0.520272 5 C dxy 123 0.482043 5 C px
Vector 170 Occ=0.000000D+00 E= 3.345539D+00
MO Center= -2.9D-01, -2.5D-01, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.059053 4 O s 221 1.347703 8 H s
151 -1.309330 6 Cl s 144 -1.258585 5 C dyz
123 1.084068 5 C px 101 -0.896694 4 O s
198 0.883735 7 Cl px 125 -0.868056 5 C pz
111 -0.804722 4 O dxx 48 0.777978 2 C dxy
Vector 171 Occ=0.000000D+00 E= 3.358431D+00
MO Center= -8.5D-01, 1.8D-01, 9.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.982854 4 O s 130 1.132395 5 C s
144 -1.013970 5 C dyz 221 0.974364 8 H s
223 -0.973692 8 H s 48 -0.963794 2 C dxy
10 0.825663 1 O s 123 0.805646 5 C px
101 -0.719583 4 O s 111 -0.666743 4 O dxx
Vector 172 Occ=0.000000D+00 E= 3.438372D+00
MO Center= 9.0D-01, -1.3D+00, -1.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.131109 5 C dxz 137 -0.778040 5 C dyy
134 0.669950 5 C dxx 142 -0.588731 5 C dxz
138 0.482492 5 C dyz 135 -0.468218 5 C dxy
140 -0.437385 5 C dxx 97 -0.388543 4 O s
113 0.340014 4 O dxz 144 -0.328709 5 C dyz
Vector 173 Occ=0.000000D+00 E= 3.474794D+00
MO Center= 9.4D-01, -1.1D+00, -9.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.685934 4 O s 126 3.273975 5 C s
142 -1.904215 5 C dxz 222 -1.616980 8 H s
128 1.570014 5 C py 143 -1.561017 5 C dyy
122 -1.543682 5 C s 221 -1.494022 8 H s
188 -1.297848 7 Cl s 129 1.248811 5 C pz
Vector 174 Occ=0.000000D+00 E= 3.492149D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.569616 2 C dyz 28 0.718251 1 O dyz
86 0.710416 3 O dyz 49 0.555633 2 C dxz
48 -0.518727 2 C dxy 52 0.500779 2 C dzz
50 -0.350645 2 C dyy 12 0.317552 1 O py
70 -0.316681 3 O py 83 -0.281974 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.518844D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.895484 1 O s 68 -2.906541 3 O s
42 2.103689 2 C pz 49 1.634333 2 C dxz
51 -0.791341 2 C dyz 26 0.754487 1 O dxz
14 0.691381 1 O s 87 0.690344 3 O dzz
72 -0.669192 3 O s 84 0.642969 3 O dxz
Vector 176 Occ=0.000000D+00 E= 3.561392D+00
MO Center= 9.7D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.350997 5 C s 97 -1.761159 4 O s
188 -1.707888 7 Cl s 122 -1.567514 5 C s
221 1.390497 8 H s 145 -1.379641 5 C dzz
143 -1.167573 5 C dyy 135 -1.128590 5 C dxy
136 0.938317 5 C dxz 141 0.835961 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.674790D+00
MO Center= 6.9D-01, -9.1D-01, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.310749 5 C s 68 -3.097183 3 O s
221 2.909053 8 H s 122 -2.794986 5 C s
10 2.761616 1 O s 125 -2.126676 5 C pz
145 -2.061200 5 C dzz 42 2.050328 2 C pz
229 -1.923230 8 H pz 228 -1.316972 8 H py
Vector 178 Occ=0.000000D+00 E= 3.692158D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.556065 1 O s 68 -12.459227 3 O s
42 8.806522 2 C pz 38 4.760631 2 C pz
13 3.709184 1 O pz 71 3.638275 3 O pz
14 2.878738 1 O s 72 -2.883158 3 O s
40 -2.031376 2 C px 41 -1.810359 2 C py
Vector 179 Occ=0.000000D+00 E= 3.919604D+00
MO Center= 8.3D-01, -1.3D+00, -9.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.142073 8 H s 124 -1.911402 5 C py
126 -1.680530 5 C s 125 -1.655560 5 C pz
144 -1.354421 5 C dyz 135 1.108244 5 C dxy
229 -1.098643 8 H pz 228 -0.896854 8 H py
130 -0.865624 5 C s 123 -0.822144 5 C px
Vector 180 Occ=0.000000D+00 E= 4.000269D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.104761 2 C s 58 1.733601 2 C dzz
35 -1.439755 2 C s 52 -1.373572 2 C dzz
55 -1.337575 2 C dxz 57 -1.218914 2 C dyz
56 -1.078578 2 C dyy 53 -1.048232 2 C dxx
49 0.836611 2 C dxz 51 0.773216 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087269D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.995166 1 O s 225 0.874080 8 H py
68 -0.864444 3 O s 42 0.798874 2 C pz
228 -0.737309 8 H py 226 -0.647448 8 H pz
229 0.580541 8 H pz 224 -0.543804 8 H px
128 0.488512 5 C py 227 0.465285 8 H px
Vector 182 Occ=0.000000D+00 E= 4.220972D+00
MO Center= 7.9D-01, -8.1D-01, -3.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775598 4 O s 126 -2.478700 5 C s
101 1.326723 4 O s 127 1.263789 5 C px
227 -1.223450 8 H px 128 1.202072 5 C py
221 -1.167710 8 H s 224 1.037618 8 H px
125 0.933190 5 C pz 124 0.909878 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653086D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.809716 7 Cl s 187 6.871618 7 Cl s
214 -4.220141 7 Cl dxx 217 -4.237856 7 Cl dyy
219 -4.232408 7 Cl dzz 186 -3.718659 7 Cl s
204 -3.231738 7 Cl s 208 -3.196746 7 Cl dxx
211 -3.198052 7 Cl dyy 213 -3.197175 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.759529D+00
MO Center= 3.4D-01, 1.5D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.776099 6 Cl s 150 6.406265 6 Cl s
182 -3.994164 6 Cl dzz 180 -3.930039 6 Cl dyy
177 -3.879792 6 Cl dxx 149 -3.442481 6 Cl s
171 -2.976474 6 Cl dxx 174 -2.953517 6 Cl dyy
176 -2.935819 6 Cl dzz 223 1.899121 8 H s
Vector 185 Occ=0.000000D+00 E= 4.848540D+00
MO Center= 6.8D-01, -7.3D-01, -1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.992529 6 Cl s 150 2.742703 6 Cl s
177 -1.642517 6 Cl dxx 180 -1.603702 6 Cl dyy
223 1.525221 8 H s 182 -1.511676 6 Cl dzz
149 -1.463170 6 Cl s 130 -1.430123 5 C s
222 1.323746 8 H s 176 -1.288293 6 Cl dzz
Vector 186 Occ=0.000000D+00 E= 5.086362D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.000449 1 O py 66 0.977539 3 O py
4 -0.803072 1 O py 62 -0.784001 3 O py
12 -0.708230 1 O py 70 -0.706206 3 O py
7 0.436101 1 O px 65 0.434472 3 O px
130 0.421010 5 C s 16 0.390642 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120694D+00
MO Center= -6.8D-02, -1.6D+00, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.970193 4 O py 96 -0.844352 4 O pz
91 -0.783668 4 O py 94 -0.704002 4 O px
92 0.681648 4 O pz 99 -0.636839 4 O py
90 0.566900 4 O px 100 0.556444 4 O pz
98 0.490616 4 O px 65 0.439027 3 O px
Vector 188 Occ=0.000000D+00 E= 5.131119D+00
MO Center= -2.3D+00, 1.1D+00, 7.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.952709 1 O px 65 0.922714 3 O px
151 0.883532 6 Cl s 130 -0.843412 5 C s
39 -0.789134 2 C s 3 -0.752053 1 O px
11 -0.727995 1 O px 61 -0.725919 3 O px
69 -0.692278 3 O px 150 0.610112 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166344D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.950331 3 O py 8 0.878870 1 O py
62 0.764247 3 O py 4 -0.707612 1 O py
7 0.592070 1 O px 3 -0.474133 1 O px
65 -0.466157 3 O px 151 0.429895 6 Cl s
70 0.411862 3 O py 51 0.394585 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.191940D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.524966 2 C pz 68 -1.518072 3 O s
10 1.447645 1 O s 14 1.034758 1 O s
65 0.951048 3 O px 7 -0.944771 1 O px
72 -0.834600 3 O s 61 -0.761290 3 O px
3 0.748430 1 O px 66 -0.591549 3 O py
Vector 191 Occ=0.000000D+00 E= 5.242223D+00
MO Center= 4.2D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.033150 7 Cl s 204 -1.518794 7 Cl s
94 -1.139088 4 O px 96 1.086654 4 O pz
131 1.018272 5 C px 90 0.891710 4 O px
98 0.884159 4 O px 92 -0.832237 4 O pz
133 -0.831343 5 C pz 100 -0.623067 4 O pz
Vector 192 Occ=0.000000D+00 E= 6.200236D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.943426 2 C pz 9 1.611043 1 O pz
67 1.617414 3 O pz 29 1.010069 1 O dzz
87 -1.012542 3 O dzz 63 -0.886382 3 O pz
5 -0.880459 1 O pz 36 -0.668007 2 C px
37 -0.610816 2 C py 71 0.505093 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.281587D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.565724 5 C s 126 -2.190350 5 C s
124 -1.932301 5 C py 95 -1.790143 4 O py
97 -1.583343 4 O s 143 1.434716 5 C dyy
123 -1.304098 5 C px 112 -1.271931 4 O dxy
94 -1.261487 4 O px 125 -1.126890 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645710D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.189299 2 C dzz 35 6.158717 2 C s
68 -4.640188 3 O s 10 -4.613982 1 O s
39 -3.560848 2 C s 55 -2.484924 2 C dxz
13 -2.416211 1 O pz 71 2.358254 3 O pz
57 -2.269843 2 C dyz 53 1.998074 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765642D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.995341 1 O dxy 77 -0.909574 3 O dxy
79 0.505983 3 O dyy 25 -0.461289 1 O dxy
78 -0.441328 3 O dxz 18 0.434148 1 O dxx
21 -0.434417 1 O dyy 83 0.422910 3 O dxy
76 -0.412734 3 O dxx 20 0.343135 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767298D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.913536 3 O dxy 19 0.873240 1 O dxy
18 -0.520794 1 O dxx 21 0.475305 1 O dyy
80 -0.472214 3 O dyz 76 0.454094 3 O dxx
79 -0.452430 3 O dyy 83 0.426407 3 O dxy
25 -0.406356 1 O dxy 22 0.332918 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.857125D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.991711 4 O dxy 110 0.834921 4 O dzz
109 -0.763469 4 O dyz 105 -0.635069 4 O dxx
112 -0.493305 4 O dxy 116 -0.427262 4 O dzz
115 0.405910 4 O dyz 111 0.323902 4 O dxx
145 0.204769 5 C dzz 108 -0.199450 4 O dyy
Vector 198 Occ=0.000000D+00 E= 6.872191D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.962062 3 O dxy 19 0.953316 1 O dxy
83 -0.507805 3 O dxy 25 -0.502425 1 O dxy
21 -0.494097 1 O dyy 79 -0.476196 3 O dyy
18 0.438695 1 O dxx 76 0.438832 3 O dxx
20 0.409051 1 O dxz 78 0.386004 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.876862D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.919989 1 O dxy 77 0.923537 3 O dxy
18 -0.502050 1 O dxx 25 -0.485478 1 O dxy
76 -0.485253 3 O dxx 83 -0.486868 3 O dxy
21 0.467067 1 O dyy 79 0.458679 3 O dyy
80 0.412649 3 O dyz 22 0.392300 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.903753D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.594819 4 O dxz 113 -0.934657 4 O dxz
109 -0.823938 4 O dyz 221 0.720176 8 H s
130 0.715522 5 C s 142 0.592347 5 C dxz
108 0.444688 4 O dyy 126 -0.432788 5 C s
128 -0.429928 5 C py 101 -0.406432 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037390D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.142550 1 O dyz 80 -1.140509 3 O dyz
28 -0.752770 1 O dyz 86 0.751311 3 O dyz
78 -0.405860 3 O dxz 19 -0.397607 1 O dxy
20 0.385321 1 O dxz 81 -0.362191 3 O dzz
23 0.360184 1 O dzz 77 0.351287 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.076317D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.987549 4 O dxz 108 -0.984854 4 O dyy
114 0.711685 4 O dyy 113 -0.694650 4 O dxz
105 0.566953 4 O dxx 110 0.414324 4 O dzz
142 -0.381187 5 C dxz 111 -0.376823 4 O dxx
109 0.357622 4 O dyz 99 0.294648 4 O py
Vector 203 Occ=0.000000D+00 E= 7.077491D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.162992 2 C dzz 35 1.487724 2 C s
10 -1.472022 1 O s 68 -1.472206 3 O s
78 -1.193160 3 O dxz 20 1.166737 1 O dxz
84 0.898242 3 O dxz 55 -0.796826 2 C dxz
26 -0.768940 1 O dxz 13 -0.744740 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.215130D+00
MO Center= 3.5D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.541828 4 O dyz 97 -1.327030 4 O s
115 -1.269633 4 O dyz 140 0.800313 5 C dxx
144 -0.766139 5 C dyz 100 -0.738207 4 O pz
111 0.700861 4 O dxx 105 -0.675588 4 O dxx
130 0.604469 5 C s 99 -0.563370 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295555D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.363339 3 O s 10 4.330126 1 O s
42 3.796239 2 C pz 38 2.650733 2 C pz
14 2.136600 1 O s 72 -2.112606 3 O s
71 1.928208 3 O pz 13 1.901863 1 O pz
40 -0.860149 2 C px 87 -0.850709 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.307458D+00
MO Center= 3.2D-01, -2.0D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.800602 4 O s 106 -1.689085 4 O dxy
145 -1.692897 5 C dzz 126 1.638965 5 C s
143 -1.575570 5 C dyy 112 1.471280 4 O dxy
98 1.289951 4 O px 99 1.268453 4 O py
144 -1.262615 5 C dyz 221 1.261465 8 H s
Vector 207 Occ=0.000000D+00 E= 7.358872D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.572171 2 C dyz 80 -1.130693 3 O dyz
86 1.112206 3 O dyz 22 -1.104060 1 O dyz
28 1.083332 1 O dyz 55 0.715855 2 C dxz
70 -0.672628 3 O py 12 0.654421 1 O py
20 -0.561975 1 O dxz 54 -0.554835 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367529D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.640850 2 C dxz 78 -1.238206 3 O dxz
84 1.240081 3 O dxz 20 -1.126714 1 O dxz
26 1.108401 1 O dxz 57 -0.964538 2 C dyz
22 0.786085 1 O dyz 28 -0.783981 1 O dyz
69 -0.746088 3 O px 11 0.650343 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485153D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.073398 2 C s 35 1.880899 2 C s
68 1.561975 3 O s 10 1.515714 1 O s
50 -1.351052 2 C dyy 47 -1.343219 2 C dxx
53 -1.046671 2 C dxx 56 -1.049611 2 C dyy
9 -0.715329 1 O pz 67 0.694812 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.916817D+00
MO Center= 9.3D-01, -1.3D+00, -1.2D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.812248 5 C s 122 6.368408 5 C s
137 -3.124816 5 C dyy 134 -3.107833 5 C dxx
139 -3.092263 5 C dzz 140 -2.594891 5 C dxx
143 -2.520526 5 C dyy 145 -2.490963 5 C dzz
118 -1.762206 5 C s 130 -1.419305 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076365D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.511961 2 C s 35 4.931702 2 C s
58 -3.846684 2 C dzz 52 -3.195335 2 C dzz
53 -2.999779 2 C dxx 56 -2.999149 2 C dyy
47 -2.950612 2 C dxx 50 -2.945041 2 C dyy
31 -1.693246 2 C s 14 -1.604198 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446062D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935817 7 Cl s 188 4.792817 7 Cl s
185 -3.136146 7 Cl s 208 -2.603295 7 Cl dxx
211 -2.600482 7 Cl dyy 213 -2.601105 7 Cl dzz
217 -1.966126 7 Cl dyy 219 -1.963533 7 Cl dzz
214 -1.951023 7 Cl dxx 204 -1.507290 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458407D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.962984 6 Cl s 151 4.611302 6 Cl s
148 -3.135950 6 Cl s 171 -2.597743 6 Cl dxx
174 -2.595956 6 Cl dyy 176 -2.596050 6 Cl dzz
177 -1.935652 6 Cl dxx 180 -1.939725 6 Cl dyy
182 -1.939882 6 Cl dzz 149 1.350817 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775571D+01
MO Center= 1.0D-01, -1.9D+00, -1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.483640 4 O s 97 5.818701 4 O s
105 -3.182048 4 O dxx 108 -3.177742 4 O dyy
110 -3.184215 4 O dzz 111 -2.549380 4 O dxx
116 -2.549870 4 O dzz 114 -2.530934 4 O dyy
101 -1.937684 4 O s 89 -1.912367 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778492D+01
MO Center= -2.5D+00, 1.3D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.560263 3 O s 6 5.267075 1 O s
68 3.859811 3 O s 10 3.451412 1 O s
76 -2.330094 3 O dxx 79 -2.330137 3 O dyy
81 -2.300151 3 O dzz 18 -2.196390 1 O dxx
21 -2.195248 1 O dyy 23 -2.162693 1 O dzz
Vector 216 Occ=0.000000D+00 E= 1.789970D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.774767 1 O s 68 -6.581240 3 O s
6 5.242513 1 O s 64 -4.984926 3 O s
42 3.067530 2 C pz 23 -2.417590 1 O dzz
18 -2.393614 1 O dxx 21 -2.394043 1 O dyy
81 2.309537 3 O dzz 76 2.284804 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593822D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.377908 7 Cl py 190 2.354451 7 Cl py
194 -2.033866 7 Cl pz 191 -2.013800 7 Cl pz
196 -1.670357 7 Cl py 192 -1.425469 7 Cl px
197 1.428628 7 Cl pz 189 -1.411458 7 Cl px
195 1.002051 7 Cl px 199 0.867131 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605051D+01
MO Center= 9.8D-01, -2.1D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.469054 6 Cl py 153 2.444393 6 Cl py
159 -1.732826 6 Cl py 193 1.344118 7 Cl py
194 1.348200 7 Cl pz 190 1.332230 7 Cl py
191 1.336301 7 Cl pz 155 1.162928 6 Cl px
152 1.151360 6 Cl px 196 -0.952223 7 Cl py
Vector 219 Occ=0.000000D+00 E= 2.610967D+01
MO Center= 1.9D+00, -4.7D-01, -7.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.008664 7 Cl pz 191 1.991942 7 Cl pz
193 1.950966 7 Cl py 190 1.934725 7 Cl py
156 -1.631548 6 Cl py 153 -1.616127 6 Cl py
197 -1.429028 7 Cl pz 196 -1.387897 7 Cl py
159 1.150104 6 Cl py 157 1.031148 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620685D+01
MO Center= 2.8D-01, 3.3D-01, 1.5D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.782493 6 Cl px 152 2.758644 6 Cl px
157 1.966610 6 Cl pz 158 -1.975871 6 Cl px
154 1.949725 6 Cl pz 160 -1.395366 6 Cl pz
161 1.070034 6 Cl px 223 -0.893697 8 H s
130 0.755378 5 C s 163 0.742901 6 Cl pz
Vector 221 Occ=0.000000D+00 E= 2.651534D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.498021 6 Cl pz 154 2.483383 6 Cl pz
160 -1.810351 6 Cl pz 156 1.738921 6 Cl py
153 1.728745 6 Cl py 155 -1.635782 6 Cl px
152 -1.626189 6 Cl px 159 -1.260598 6 Cl py
158 1.186071 6 Cl px 163 1.013762 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689061D+01
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.144177 7 Cl px 192 3.147402 7 Cl px
195 -2.384697 7 Cl px 198 1.563854 7 Cl px
191 -1.361546 7 Cl pz 194 -1.362948 7 Cl pz
197 1.032585 7 Cl pz 190 0.722853 7 Cl py
193 0.723597 7 Cl py 200 -0.677176 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.511489D+01
MO Center= 9.4D-01, -1.3D+00, -1.1D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.803646 5 C s 122 5.436575 5 C s
118 -4.492655 5 C s 140 -3.127183 5 C dxx
145 -2.930552 5 C dzz 143 -2.871164 5 C dyy
134 -2.723222 5 C dxx 139 -2.731579 5 C dzz
137 -2.690014 5 C dyy 117 2.531934 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545948D+01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.020698 2 C s 35 5.334124 2 C s
31 -4.528009 2 C s 53 -3.334689 2 C dxx
56 -3.348048 2 C dyy 47 -2.803707 2 C dxx
50 -2.803066 2 C dyy 58 -2.597824 2 C dzz
52 -2.559477 2 C dzz 30 2.540556 2 C s
Vector 225 Occ=0.000000D+00 E= 6.689837D+01
MO Center= 2.6D-01, -2.1D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.881546 4 O s 93 5.257549 4 O s
89 -4.261925 4 O s 88 2.674075 4 O s
111 -2.347862 4 O dxx 114 -2.336888 4 O dyy
116 -2.343638 4 O dzz 105 -2.295534 4 O dxx
108 -2.292832 4 O dyy 110 -2.297322 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709689D+01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.943347 3 O s 68 3.788423 3 O s
6 3.764012 1 O s 10 3.420870 1 O s
60 -3.106989 3 O s 2 -2.944342 1 O s
59 1.943784 3 O s 1 1.842006 1 O s
76 -1.687760 3 O dxx 79 -1.687528 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762739D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.939700 1 O s 68 -6.736259 3 O s
6 3.529728 1 O s 64 -3.337066 3 O s
42 3.317204 2 C pz 2 -3.169164 1 O s
60 3.015983 3 O s 24 -2.025301 1 O dxx
27 -2.026279 1 O dyy 1 1.970694 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212371D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976087 7 Cl s 185 -1.762907 7 Cl s
183 -1.553061 7 Cl s 187 1.105218 7 Cl s
188 1.077244 7 Cl s 186 0.782297 7 Cl s
208 -0.616474 7 Cl dxx 211 -0.615907 7 Cl dyy
213 -0.616041 7 Cl dzz 217 -0.437597 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213608D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976034 6 Cl s 148 -1.762609 6 Cl s
146 -1.553050 6 Cl s 150 1.111580 6 Cl s
151 1.039182 6 Cl s 149 0.782708 6 Cl s
171 -0.615522 6 Cl dxx 174 -0.615154 6 Cl dyy
176 -0.615154 6 Cl dzz 177 -0.431516 6 Cl dxx
center of mass
--------------
x = 0.02843335 y = 0.00153877 z = -0.00065956
moments of inertia (a.u.)
------------------
2110.312728106135 1022.621633758135 1175.274297452573
1022.621633758135 3362.901049972165 -783.184897732564
1175.274297452573 -783.184897732564 2908.087764689020
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.834062 -0.468448 -0.468448 0.102834
1 0 1 0 0.049873 0.041118 0.041118 -0.032363
1 0 0 1 -1.181239 -0.627220 -0.627220 0.073201
2 2 0 0 -51.382918 -540.181268 -540.181268 1028.979619
2 1 1 0 2.693887 255.554134 255.554134 -508.414380
2 1 0 1 5.137277 292.532676 292.532676 -579.928074
2 0 2 0 -47.137373 -230.161490 -230.161490 413.185608
2 0 1 1 -5.490208 -196.791931 -196.791931 388.093654
2 0 0 2 -57.279669 -344.286293 -344.286293 631.292917
Line search:
step= 1.00 grad=-7.2D-05 hess= 7.6D-04 energy= -1223.187012 mode=bracket
new step= 0.05 predicted energy= -1223.187698
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43590747 1.78776309 0.04268106
2 C 6.0000 -2.62259957 1.53102145 1.16043318
3 O 8.0000 -2.93920935 1.32761707 2.25982021
4 O 8.0000 0.32648805 -2.12307361 -1.61336330
5 C 6.0000 0.98262789 -1.29398359 -1.10914998
6 Cl 17.0000 0.22686410 0.36082090 1.53914364
7 Cl 17.0000 2.68036878 -0.87323875 -1.86961089
8 H 1.0000 0.80849914 -0.65039365 -0.20101056
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4168507771
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0049089922 -0.0015449373 0.0034943863
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 118.4
Time prior to 1st pass: 118.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1855781021 -1.56D+03 5.55D-04 1.22D-02 123.7
d= 0,ls=0.0,diis 2 -1223.1876642446 -2.09D-03 6.72D-05 1.93D-04 128.8
d= 0,ls=0.0,diis 3 -1223.1876885892 -2.43D-05 3.45D-05 8.03D-05 134.2
d= 0,ls=0.0,diis 4 -1223.1876943423 -5.75D-06 1.14D-05 3.33D-05 139.6
d= 0,ls=0.0,diis 5 -1223.1876973930 -3.05D-06 5.83D-06 2.67D-06 145.0
d= 0,ls=0.0,diis 6 -1223.1876976109 -2.18D-07 2.35D-06 4.94D-07 150.4
Total DFT energy = -1223.187697610923
One electron energy = -2373.925106603551
Coulomb energy = 903.913135886586
Exchange-Corr. energy = -93.592577671027
Nuclear repulsion energy = 340.416850777070
Numeric. integr. density = 72.000003899296
Total iterative time = 31.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014150D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012863D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907569D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552217 3 O s 60 0.463023 3 O s
68 0.040032 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907543D+01
MO Center= -2.4D+00, 1.8D+00, 4.6D-02, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552216 1 O s 2 0.463025 1 O s
10 0.039039 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905632D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463490 4 O s
97 0.033160 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023272D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453204 2 C s
39 0.087976 2 C s 35 0.031629 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019032D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565114 5 C s 118 0.453581 5 C s
126 0.069266 5 C s 122 0.029493 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329146D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.200010D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612405 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091719D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095134 7 Cl px 191 -0.505656 7 Cl pz
192 0.296116 7 Cl px 190 0.258162 7 Cl py
194 -0.136726 7 Cl pz 193 0.069805 7 Cl py
195 0.046942 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085415D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855700 7 Cl py 191 -0.712986 7 Cl pz
189 -0.530926 7 Cl px 193 0.231320 7 Cl py
194 -0.192740 7 Cl pz 192 -0.143524 7 Cl px
196 0.036276 7 Cl py 197 -0.030226 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084146D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.870845 7 Cl pz 190 0.850663 7 Cl py
194 0.235407 7 Cl pz 193 0.229952 7 Cl py
189 0.201559 7 Cl px 192 0.054486 7 Cl px
197 0.036811 7 Cl pz 196 0.035957 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958586D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.821529 6 Cl pz 153 0.716778 6 Cl py
152 -0.577534 6 Cl px 157 0.222098 6 Cl pz
156 0.193779 6 Cl py 155 -0.156136 6 Cl px
160 0.034943 6 Cl pz 159 0.030489 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.958019D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.921393 6 Cl px 154 0.801439 6 Cl pz
155 0.249090 6 Cl px 157 0.216661 6 Cl pz
153 -0.176170 6 Cl py 156 -0.047626 6 Cl py
158 0.039148 6 Cl px 160 0.034055 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957682D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988685 6 Cl py 152 0.582916 6 Cl px
154 -0.452833 6 Cl pz 156 0.267277 6 Cl py
155 0.157584 6 Cl px 157 -0.122417 6 Cl pz
159 0.041988 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032043D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.330720 3 O s 6 0.328466 1 O s
35 0.317852 2 C s 39 0.181429 2 C s
68 0.147572 3 O s 10 0.145280 1 O s
31 -0.126605 2 C s 60 -0.113921 3 O s
2 -0.113121 1 O s 30 -0.087271 2 C s
Vector 17 Occ=2.000000D+00 E=-9.916557D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.369109 1 O s 64 -0.367076 3 O s
10 0.238582 1 O s 68 -0.237637 3 O s
34 -0.160503 2 C pz 38 -0.151777 2 C pz
2 -0.125428 1 O s 60 0.124721 3 O s
9 0.092028 1 O pz 67 0.090058 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.903696D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494058 4 O s 97 0.280092 4 O s
122 0.222992 5 C s 89 -0.167150 4 O s
88 -0.108743 4 O s 126 0.102884 5 C s
118 -0.096149 5 C s 95 0.085450 4 O py
124 -0.079594 5 C py 120 -0.072186 5 C py
Vector 19 Occ=2.000000D+00 E=-6.953822D-01
MO Center= 2.4D+00, -9.4D-01, -1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671811 7 Cl s 186 -0.376416 7 Cl s
188 0.267645 7 Cl s 185 -0.209062 7 Cl s
122 0.121391 5 C s 184 0.102280 7 Cl s
93 -0.094621 4 O s 214 0.077117 7 Cl dxx
123 0.074394 5 C px 204 0.070383 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474329D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669216 6 Cl s 149 -0.388927 6 Cl s
151 0.345123 6 Cl s 148 -0.217309 6 Cl s
147 0.106224 6 Cl s 167 0.080922 6 Cl s
122 0.078089 5 C s 223 -0.066988 8 H s
130 0.060303 5 C s 182 0.057443 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.783851D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435964 5 C s 97 -0.242571 4 O s
93 -0.227069 4 O s 187 -0.204484 7 Cl s
126 0.159209 5 C s 150 -0.152102 6 Cl s
221 0.143130 8 H s 188 -0.141906 7 Cl s
118 -0.134068 5 C s 220 0.120872 8 H s
Vector 22 Occ=2.000000D+00 E=-4.366559D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414380 2 C s 68 -0.319481 3 O s
10 -0.317750 1 O s 64 -0.259587 3 O s
6 -0.257516 1 O s 9 0.200922 1 O pz
67 -0.199869 3 O pz 5 0.150993 1 O pz
63 -0.150080 3 O pz 39 0.140124 2 C s
Vector 23 Occ=2.000000D+00 E=-3.950709D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253620 1 O pz 67 0.243654 3 O pz
10 -0.217633 1 O s 68 0.212913 3 O s
38 -0.202631 2 C pz 6 -0.189610 1 O s
64 0.186520 3 O s 5 0.180769 1 O pz
63 0.173705 3 O pz 13 0.163643 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.864965D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237800 2 C py 8 0.216286 1 O py
66 0.216765 3 O py 12 0.170422 1 O py
70 0.171155 3 O py 33 0.169241 2 C py
4 0.146648 1 O py 62 0.146996 3 O py
41 0.117490 2 C py 36 0.087844 2 C px
Vector 25 Occ=2.000000D+00 E=-3.832462D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236425 2 C px 7 0.220242 1 O px
65 0.211957 3 O px 11 0.175436 1 O px
32 0.168715 2 C px 69 0.162966 3 O px
3 0.149231 1 O px 61 0.144281 3 O px
40 0.111577 2 C px 37 -0.097814 2 C py
Vector 26 Occ=2.000000D+00 E=-3.774223D-01
MO Center= 4.6D-01, -1.6D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.251658 4 O px 97 -0.225209 4 O s
125 -0.198103 5 C pz 90 0.177348 4 O px
93 -0.174223 4 O s 98 0.174191 4 O px
95 0.162264 4 O py 124 -0.151418 5 C py
121 -0.140313 5 C pz 221 -0.134041 8 H s
Vector 27 Occ=2.000000D+00 E=-3.489875D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.240780 7 Cl px 96 0.223543 4 O pz
123 -0.219074 5 C px 100 0.171295 4 O pz
95 0.167561 4 O py 92 0.156130 4 O pz
189 -0.156611 7 Cl px 119 -0.149715 5 C px
187 0.146252 7 Cl s 188 0.144081 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.229293D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.237091 4 O py 96 -0.198295 4 O pz
99 0.192798 4 O py 124 0.168593 5 C py
100 -0.161727 4 O pz 91 0.160534 4 O py
94 -0.148574 4 O px 125 -0.139770 5 C pz
92 -0.134293 4 O pz 98 -0.121366 4 O px
Vector 29 Occ=2.000000D+00 E=-2.441323D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290402 1 O py 66 -0.290242 3 O py
12 0.238128 1 O py 70 -0.238307 3 O py
4 0.198599 1 O py 62 -0.198524 3 O py
7 0.104001 1 O px 65 -0.103908 3 O px
57 -0.092997 2 C dyz 11 0.085228 1 O px
Vector 30 Occ=2.000000D+00 E=-2.417440D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300556 1 O px 65 -0.285282 3 O px
11 0.244367 1 O px 69 -0.235800 3 O px
3 0.205781 1 O px 61 -0.194677 3 O px
66 0.123826 3 O py 8 -0.110064 1 O py
70 0.100321 3 O py 55 -0.097443 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.959402D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374895 7 Cl py 200 -0.309997 7 Cl pz
202 0.248599 7 Cl py 198 -0.233238 7 Cl px
190 -0.231492 7 Cl py 203 -0.205622 7 Cl pz
191 0.191388 7 Cl pz 196 0.173346 7 Cl py
201 -0.154318 7 Cl px 189 0.144056 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.920020D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403427 7 Cl pz 199 0.267559 7 Cl py
203 0.263798 7 Cl pz 191 -0.252170 7 Cl pz
197 0.190371 7 Cl pz 202 0.184538 7 Cl py
190 -0.165597 7 Cl py 196 0.124767 7 Cl py
96 0.117704 4 O pz 198 -0.103782 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.841992D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294292 7 Cl px 199 0.280739 7 Cl py
94 0.219277 4 O px 98 0.207132 4 O px
96 -0.194978 4 O pz 189 -0.186078 7 Cl px
202 0.181940 7 Cl py 201 0.180487 7 Cl px
100 -0.177045 4 O pz 190 -0.174992 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.879564D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.406368 6 Cl px 164 0.320529 6 Cl px
162 -0.289310 6 Cl py 152 -0.257986 6 Cl px
165 -0.225188 6 Cl py 130 -0.207741 5 C s
158 0.192989 6 Cl px 153 0.183327 6 Cl py
223 0.178677 8 H s 159 -0.137055 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.635950D-02
MO Center= 2.9D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425039 6 Cl pz 166 0.320881 6 Cl pz
154 -0.267943 6 Cl pz 161 0.255612 6 Cl px
160 0.200170 6 Cl pz 164 0.195434 6 Cl px
152 -0.162065 6 Cl px 162 0.153184 6 Cl py
158 0.121275 6 Cl px 126 0.120641 5 C s
Vector 36 Occ=2.000000D+00 E=-8.459486D-02
MO Center= 2.3D-01, 3.5D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407702 6 Cl py 165 0.304947 6 Cl py
163 -0.266589 6 Cl pz 153 -0.257350 6 Cl py
161 0.205817 6 Cl px 166 -0.197710 6 Cl pz
159 0.192424 6 Cl py 154 0.167962 6 Cl pz
164 0.155330 6 Cl px 152 -0.129917 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.426584D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390181 5 C py 129 -0.317557 5 C pz
124 0.250821 5 C py 127 -0.236310 5 C px
99 -0.212069 4 O py 125 -0.208888 5 C pz
103 -0.207577 4 O py 132 0.206628 5 C py
95 -0.188776 4 O py 133 -0.188581 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025329D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988240 2 C s 39 1.917892 2 C s
223 1.511043 8 H s 72 -1.309113 3 O s
14 -1.124650 1 O s 130 -1.079726 5 C s
44 -0.574346 2 C px 35 -0.384653 2 C s
75 0.374246 3 O pz 17 -0.330459 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.127175D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.436795 7 Cl s 223 -2.172501 8 H s
205 -1.435097 7 Cl px 130 -1.362938 5 C s
131 -1.145034 5 C px 133 1.049526 5 C pz
207 0.690536 7 Cl pz 126 -0.625513 5 C s
167 0.555639 6 Cl s 101 0.380411 4 O s
Vector 40 Occ=0.000000D+00 E= 1.300532D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.497333 8 H s 130 -3.081409 5 C s
133 -1.662426 5 C pz 167 -1.272198 6 Cl s
132 -1.177506 5 C py 101 -1.003533 4 O s
222 0.683137 8 H s 43 -0.668966 2 C s
204 -0.592867 7 Cl s 39 -0.571879 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553777D-01
MO Center= -1.4D+00, 5.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.262927 5 C s 101 1.151118 4 O s
223 1.039920 8 H s 204 -0.916923 7 Cl s
46 0.911306 2 C pz 14 0.864119 1 O s
72 -0.809641 3 O s 131 0.808522 5 C px
205 0.742723 7 Cl px 45 0.567472 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571682D-01
MO Center= -2.3D+00, 1.4D+00, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.348477 1 O s 72 -2.017681 3 O s
46 1.771324 2 C pz 223 1.221503 8 H s
130 -1.115712 5 C s 42 1.007705 2 C pz
45 -0.853263 2 C py 41 -0.599550 2 C py
167 -0.574775 6 Cl s 101 0.431870 4 O s
Vector 43 Occ=0.000000D+00 E= 1.592729D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.489694 3 O s 44 0.926882 2 C px
14 -0.920853 1 O s 46 -0.909212 2 C pz
40 0.710122 2 C px 223 -0.571327 8 H s
42 -0.491353 2 C pz 39 -0.400272 2 C s
15 -0.384821 1 O px 36 0.350196 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608402D-01
MO Center= -8.2D-01, 3.3D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.727121 5 C s 101 -1.479431 4 O s
204 1.401466 7 Cl s 131 -1.325560 5 C px
14 1.133434 1 O s 72 -1.004400 3 O s
46 0.948988 2 C pz 205 -0.854768 7 Cl px
132 -0.783605 5 C py 130 -0.705191 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674853D-01
MO Center= 3.9D-01, 1.6D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.858495 5 C s 223 -4.180307 8 H s
167 1.962442 6 Cl s 101 -1.415712 4 O s
204 -1.130666 7 Cl s 170 -1.034487 6 Cl pz
44 -1.013580 2 C px 205 0.611658 7 Cl px
131 0.593585 5 C px 43 -0.498788 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744765D-01
MO Center= -1.3D+00, 6.0D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423848 4 O s 126 -1.328031 5 C s
45 -1.176559 2 C py 132 0.721993 5 C py
46 -0.508050 2 C pz 205 0.470947 7 Cl px
167 -0.448747 6 Cl s 133 0.413103 5 C pz
207 -0.395160 7 Cl pz 170 0.373741 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788506D-01
MO Center= 1.3D+00, -4.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.897478 8 H s 130 1.777206 5 C s
72 -1.259831 3 O s 43 1.064829 2 C s
46 0.930807 2 C pz 39 0.869479 2 C s
101 -0.739773 4 O s 44 0.702196 2 C px
207 -0.687121 7 Cl pz 206 0.667379 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967131D-01
MO Center= 7.8D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.502744 8 H s 130 2.465072 5 C s
43 1.896012 2 C s 44 1.597699 2 C px
206 -1.433102 7 Cl py 132 1.419777 5 C py
133 0.996658 5 C pz 167 -0.970876 6 Cl s
14 -0.856253 1 O s 207 -0.725098 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059674D-01
MO Center= 1.8D+00, -7.5D-01, -7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.142223 8 H s 130 -4.124351 5 C s
131 1.415552 5 C px 43 -1.332017 2 C s
205 -1.335442 7 Cl px 101 1.265274 4 O s
207 -1.269636 7 Cl pz 167 -1.001609 6 Cl s
170 0.919979 6 Cl pz 44 -0.870884 2 C px
Vector 50 Occ=0.000000D+00 E= 2.131903D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.734458 5 C pz 204 1.180636 7 Cl s
207 -1.036611 7 Cl pz 39 -1.026617 2 C s
131 -0.889468 5 C px 223 -0.823833 8 H s
206 0.814479 7 Cl py 132 -0.797440 5 C py
72 0.613596 3 O s 188 0.513475 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252528D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.598949 5 C px 170 -1.211427 6 Cl pz
130 1.175671 5 C s 44 1.059559 2 C px
204 -0.984394 7 Cl s 43 0.823925 2 C s
223 -0.790616 8 H s 126 -0.712854 5 C s
45 -0.572846 2 C py 101 0.571080 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316351D-01
MO Center= 1.9D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.086201 5 C s 204 -2.350382 7 Cl s
39 2.197359 2 C s 132 1.513787 5 C py
169 -1.115990 6 Cl py 205 1.083647 7 Cl px
222 -1.037370 8 H s 223 -1.005322 8 H s
168 -0.912531 6 Cl px 72 -0.827726 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473430D-01
MO Center= -8.7D-03, -4.9D-01, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.253319 5 C s 204 -6.638433 7 Cl s
223 -3.434033 8 H s 131 3.254567 5 C px
133 -2.370325 5 C pz 205 1.884000 7 Cl px
206 1.645474 7 Cl py 167 1.206465 6 Cl s
188 1.166387 7 Cl s 169 -0.987576 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.484179D-01
MO Center= -1.3D+00, 7.6D-01, 1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.253821 2 C s 130 3.436996 5 C s
204 -2.982854 7 Cl s 14 -2.893190 1 O s
72 -2.814498 3 O s 43 1.948573 2 C s
35 -1.623941 2 C s 131 1.545446 5 C px
75 1.471036 3 O pz 17 -1.293638 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.523867D-01
MO Center= 2.5D-01, -4.0D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.787854 5 C s 223 -10.950401 8 H s
133 3.222782 5 C pz 39 -2.296192 2 C s
132 1.953399 5 C py 222 -1.922318 8 H s
167 1.763542 6 Cl s 14 1.367885 1 O s
126 -1.306963 5 C s 43 -1.047151 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752092D-01
MO Center= 8.7D-01, -1.4D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.679349 7 Cl s 130 -6.258996 5 C s
188 -3.253126 7 Cl s 205 -3.171868 7 Cl px
223 -3.060800 8 H s 131 -2.955813 5 C px
207 1.825879 7 Cl pz 133 1.495477 5 C pz
167 1.079608 6 Cl s 43 0.984686 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789556D-01
MO Center= -4.6D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.872584 2 C s 223 -5.818185 8 H s
130 3.599937 5 C s 168 3.091078 6 Cl px
72 -2.419063 3 O s 14 -2.334604 1 O s
167 -2.059743 6 Cl s 151 1.872083 6 Cl s
44 1.845718 2 C px 204 1.796482 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007294D-01
MO Center= -1.4D+00, 3.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.431830 7 Cl s 223 -3.899061 8 H s
39 2.822376 2 C s 126 2.271114 5 C s
43 -2.165236 2 C s 133 2.110489 5 C pz
131 -1.979643 5 C px 101 -1.872224 4 O s
103 -1.315290 4 O py 205 -1.314127 7 Cl px
Vector 59 Occ=0.000000D+00 E= 3.013696D-01
MO Center= -1.1D-01, 4.5D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.390709 8 H s 130 -9.232257 5 C s
167 -6.020902 6 Cl s 151 2.987151 6 Cl s
39 -2.427465 2 C s 170 1.990435 6 Cl pz
222 1.748935 8 H s 43 -1.653334 2 C s
133 -1.513598 5 C pz 168 -1.490943 6 Cl px
Vector 60 Occ=0.000000D+00 E= 3.180297D-01
MO Center= -3.1D-01, -6.7D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.645070 5 C s 223 -4.708479 8 H s
204 -4.099850 7 Cl s 126 3.935133 5 C s
101 -3.895135 4 O s 132 1.939383 5 C py
103 -1.742173 4 O py 102 -1.675969 4 O px
43 1.637287 2 C s 131 1.441785 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297129D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.955680 5 C s 204 -4.712380 7 Cl s
167 3.130573 6 Cl s 223 -3.041020 8 H s
131 2.325966 5 C px 151 -2.297364 6 Cl s
170 -1.861408 6 Cl pz 133 -1.562657 5 C pz
43 1.521699 2 C s 205 1.354331 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428057D-01
MO Center= -1.7D+00, 5.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.392260 1 O s 223 3.281995 8 H s
72 -2.354634 3 O s 17 2.301287 1 O pz
42 2.238390 2 C pz 75 2.164062 3 O pz
204 -2.150799 7 Cl s 43 -1.295429 2 C s
68 -1.296469 3 O s 131 1.300764 5 C px
Vector 63 Occ=0.000000D+00 E= 3.641699D-01
MO Center= -6.0D-01, -5.3D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.577985 5 C s 72 -2.966497 3 O s
132 1.934820 5 C py 222 -1.902786 8 H s
42 1.854306 2 C pz 14 1.804541 1 O s
103 -1.756495 4 O py 17 1.646003 1 O pz
75 1.479014 3 O pz 130 1.084326 5 C s
Vector 64 Occ=0.000000D+00 E= 3.666793D-01
MO Center= -5.8D-01, 1.6D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.638135 8 H s 126 -3.252650 5 C s
133 -2.458661 5 C pz 130 -2.255558 5 C s
17 1.788982 1 O pz 132 -1.581153 5 C py
42 1.564955 2 C pz 75 1.562181 3 O pz
72 -1.531380 3 O s 14 1.523218 1 O s
Vector 65 Occ=0.000000D+00 E= 3.759016D-01
MO Center= -1.7D+00, 4.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.627650 3 O py 133 1.564753 5 C pz
45 -1.359130 2 C py 126 1.263156 5 C s
104 -1.211345 4 O pz 46 -1.181213 2 C pz
15 1.111905 1 O px 131 1.092785 5 C px
223 -1.081648 8 H s 14 -0.912542 1 O s
Vector 66 Occ=0.000000D+00 E= 3.776717D-01
MO Center= -1.6D+00, 5.1D-01, 7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.930316 5 C s 223 -2.523567 8 H s
101 -1.954069 4 O s 73 -1.714790 3 O px
167 1.539121 6 Cl s 204 1.477713 7 Cl s
16 -1.321318 1 O py 44 1.224722 2 C px
130 1.204504 5 C s 45 1.123343 2 C py
Vector 67 Occ=0.000000D+00 E= 3.891081D-01
MO Center= -2.1D+00, 1.2D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.407622 5 C s 204 -4.102029 7 Cl s
223 -3.953728 8 H s 39 -3.695403 2 C s
101 -2.225760 4 O s 167 2.158280 6 Cl s
126 1.776291 5 C s 44 1.697621 2 C px
133 -1.673367 5 C pz 131 1.622827 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930427D-01
MO Center= -7.7D-01, -3.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.131753 5 C s 223 -6.136989 8 H s
101 -5.535483 4 O s 72 -4.323625 3 O s
167 3.339364 6 Cl s 126 3.087272 5 C s
14 2.720512 1 O s 39 2.524946 2 C s
46 1.949553 2 C pz 222 -1.825918 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964044D-01
MO Center= -1.6D+00, 7.2D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.951552 1 O s 72 -4.824275 3 O s
223 4.651057 8 H s 130 -3.503801 5 C s
167 -3.396552 6 Cl s 42 2.864776 2 C pz
46 2.564877 2 C pz 39 -2.410233 2 C s
101 2.384404 4 O s 126 -2.063583 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325492D-01
MO Center= -6.5D-02, -1.4D+00, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.551305 5 C px 204 -4.351771 7 Cl s
133 -3.362847 5 C pz 102 -2.254957 4 O px
72 -2.127382 3 O s 223 2.091683 8 H s
97 -2.080604 4 O s 104 1.750436 4 O pz
222 1.659203 8 H s 14 1.595485 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638502D-01
MO Center= -1.8D+00, 9.3D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.430556 2 C s 14 -5.993513 1 O s
72 -5.954800 3 O s 43 4.672127 2 C s
204 -3.382022 7 Cl s 130 3.014078 5 C s
101 2.015242 4 O s 131 2.016180 5 C px
223 -1.540094 8 H s 75 1.451869 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.704396D-01
MO Center= 9.4D-01, -1.2D+00, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.459706 5 C s 101 -7.791768 4 O s
130 3.747732 5 C s 223 -2.543121 8 H s
128 -2.339921 5 C py 204 2.256823 7 Cl s
39 2.213010 2 C s 103 -2.219033 4 O py
131 -2.126670 5 C px 133 1.944069 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216785D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.848595 5 C s 201 2.707062 7 Cl px
130 -2.674614 5 C s 188 -2.410785 7 Cl s
101 1.785910 4 O s 223 1.725845 8 H s
203 -1.522292 7 Cl pz 205 -1.337305 7 Cl px
127 1.330157 5 C px 131 1.058902 5 C px
Vector 74 Occ=0.000000D+00 E= 5.402041D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.838486 2 C s 101 0.782674 4 O s
131 0.703440 5 C px 126 -0.627146 5 C s
204 -0.531243 7 Cl s 215 -0.531787 7 Cl dxy
202 -0.511337 7 Cl py 201 0.497557 7 Cl px
206 0.478745 7 Cl py 214 0.445707 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.674628D-01
MO Center= 1.5D+00, -7.8D-01, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.269303 8 H s 126 -3.109592 5 C s
101 -1.669852 4 O s 151 -1.661166 6 Cl s
122 1.480952 5 C s 128 -1.355869 5 C py
127 -1.130403 5 C px 97 -1.020435 4 O s
221 -1.009809 8 H s 166 0.856728 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 5.765749D-01
MO Center= 1.6D+00, -7.1D-01, -9.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.426286 5 C s 39 -2.670254 2 C s
101 -2.387301 4 O s 130 -2.020766 5 C s
204 1.256326 7 Cl s 202 -1.199020 7 Cl py
127 -1.087862 5 C px 122 -1.015072 5 C s
14 0.914226 1 O s 132 -0.907430 5 C py
Vector 77 Occ=0.000000D+00 E= 5.850468D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302397 7 Cl py 203 -1.243587 7 Cl pz
201 -0.958397 7 Cl px 207 0.813802 7 Cl pz
206 -0.745410 7 Cl py 199 -0.670426 7 Cl py
200 0.621306 7 Cl pz 205 0.579854 7 Cl px
14 -0.462303 1 O s 198 0.438687 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.882452D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.705884 5 C py 222 -0.662179 8 H s
219 0.650776 7 Cl dzz 130 0.561927 5 C s
217 -0.551543 7 Cl dyy 206 -0.546056 7 Cl py
216 0.545836 7 Cl dxz 202 0.512101 7 Cl py
126 -0.474804 5 C s 39 0.436781 2 C s
Vector 79 Occ=0.000000D+00 E= 5.988496D-01
MO Center= 2.3D-01, 1.8D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.400237 2 C s 126 -4.331086 5 C s
130 3.482919 5 C s 151 2.257285 6 Cl s
35 -2.167927 2 C s 223 -2.027765 8 H s
72 -1.995493 3 O s 122 1.817228 5 C s
14 -1.752809 1 O s 132 1.290164 5 C py
Vector 80 Occ=0.000000D+00 E= 6.152985D-01
MO Center= 1.6D-01, -1.0D-01, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.041240 5 C s 223 -7.610981 8 H s
126 -6.224684 5 C s 39 -4.884443 2 C s
222 -2.598797 8 H s 122 2.530568 5 C s
133 2.223928 5 C pz 72 1.892648 3 O s
35 1.830010 2 C s 167 1.634176 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.254648D-01
MO Center= 4.2D-01, 2.4D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.402551 5 C s 223 -1.813850 8 H s
204 -1.594644 7 Cl s 101 -1.418117 4 O s
166 1.244764 6 Cl pz 126 -1.056452 5 C s
170 -0.937164 6 Cl pz 165 0.842410 6 Cl py
203 -0.786345 7 Cl pz 169 -0.736743 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.339749D-01
MO Center= 1.4D+00, -7.4D-01, -9.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.852316 5 C s 204 -3.627053 7 Cl s
126 3.214228 5 C s 223 -3.164576 8 H s
101 -3.099473 4 O s 188 2.199454 7 Cl s
39 1.718134 2 C s 43 1.618468 2 C s
131 1.447220 5 C px 14 -1.372651 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380933D-01
MO Center= 7.0D-01, -4.3D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.472458 5 C s 223 4.522762 8 H s
130 -2.891746 5 C s 122 -2.742145 5 C s
204 -2.357789 7 Cl s 188 1.997400 7 Cl s
133 -1.820168 5 C pz 43 -1.729133 2 C s
140 -1.506575 5 C dxx 143 -1.499733 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.611589D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.068864 5 C s 166 -1.600855 6 Cl pz
222 -1.598567 8 H s 72 1.532329 3 O s
188 1.496950 7 Cl s 41 1.458075 2 C py
223 -1.436564 8 H s 14 -1.137219 1 O s
126 0.857782 5 C s 129 0.861231 5 C pz
Vector 85 Occ=0.000000D+00 E= 6.724362D-01
MO Center= 8.9D-01, -9.2D-03, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.811665 7 Cl s 204 -5.540355 7 Cl s
130 4.201379 5 C s 187 -2.135612 7 Cl s
39 -1.782719 2 C s 131 1.757442 5 C px
43 1.510969 2 C s 164 -1.498486 6 Cl px
168 1.434754 6 Cl px 205 1.422181 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.881078D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.759395 2 C s 188 2.671763 7 Cl s
14 -2.412642 1 O s 204 -2.108802 7 Cl s
126 -1.896771 5 C s 35 -1.737077 2 C s
42 -1.398272 2 C pz 165 1.194799 6 Cl py
56 -1.049025 2 C dyy 130 0.947468 5 C s
Vector 87 Occ=0.000000D+00 E= 6.957451D-01
MO Center= -1.2D-01, 2.7D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.017944 2 C s 188 3.090282 7 Cl s
223 3.042919 8 H s 35 -3.011350 2 C s
204 -2.006740 7 Cl s 14 -1.860520 1 O s
53 -1.700390 2 C dxx 72 -1.641522 3 O s
56 -1.512355 2 C dyy 130 -1.497787 5 C s
Vector 88 Occ=0.000000D+00 E= 7.033961D-01
MO Center= -1.0D+00, 9.1D-01, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.687797 2 C s 14 -3.065648 1 O s
35 -2.421015 2 C s 223 1.583601 8 H s
53 -1.472989 2 C dxx 41 1.290695 2 C py
58 -1.268808 2 C dzz 17 -1.201223 1 O pz
204 -1.188322 7 Cl s 130 -1.129186 5 C s
Vector 89 Occ=0.000000D+00 E= 7.050639D-01
MO Center= -9.6D-01, 5.3D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.421779 2 C s 126 -8.240541 5 C s
72 -4.163071 3 O s 35 -3.440372 2 C s
188 2.840295 7 Cl s 14 -2.599061 1 O s
122 2.464581 5 C s 222 2.360252 8 H s
43 2.230336 2 C s 130 2.115008 5 C s
Vector 90 Occ=0.000000D+00 E= 7.133476D-01
MO Center= -3.4D-01, 4.6D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.176671 2 C pz 72 -4.550199 3 O s
14 3.369505 1 O s 68 -3.378464 3 O s
39 3.036528 2 C s 10 2.986362 1 O s
130 2.480719 5 C s 151 -2.409703 6 Cl s
75 1.701915 3 O pz 223 -1.700499 8 H s
Vector 91 Occ=0.000000D+00 E= 7.254067D-01
MO Center= 1.7D-01, -3.1D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.149235 2 C s 126 8.791426 5 C s
188 -7.706593 7 Cl s 204 6.969550 7 Cl s
223 -3.863184 8 H s 72 -3.375490 3 O s
35 -3.197544 2 C s 187 2.721766 7 Cl s
122 -2.686086 5 C s 131 -2.282908 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361520D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.154322 2 C s 35 -2.400500 2 C s
126 -2.043131 5 C s 130 2.051274 5 C s
58 -1.545251 2 C dzz 53 -1.442769 2 C dxx
223 -1.246540 8 H s 40 1.214161 2 C px
14 -1.189804 1 O s 151 -1.194034 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.541196D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.756153 8 H s 151 3.315501 6 Cl s
130 -2.521716 5 C s 167 -2.431865 6 Cl s
126 2.414996 5 C s 39 -2.326784 2 C s
14 1.365421 1 O s 188 1.347742 7 Cl s
150 -1.187627 6 Cl s 180 -0.891512 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.675757D-01
MO Center= -2.3D-01, 2.9D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.813896 6 Cl s 223 7.624044 8 H s
130 -6.942941 5 C s 167 -5.197820 6 Cl s
42 -4.657181 2 C pz 72 3.969708 3 O s
126 -3.685726 5 C s 68 2.933424 3 O s
150 -2.890338 6 Cl s 222 2.591480 8 H s
Vector 95 Occ=0.000000D+00 E= 7.839926D-01
MO Center= 2.1D-01, -1.8D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.380054 2 C pz 14 5.803562 1 O s
222 -4.068478 8 H s 72 -3.964604 3 O s
151 3.743515 6 Cl s 68 -3.715213 3 O s
10 3.481560 1 O s 130 -2.575232 5 C s
39 -2.544779 2 C s 204 2.071824 7 Cl s
Vector 96 Occ=0.000000D+00 E= 7.853446D-01
MO Center= -5.4D-01, 9.8D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.397536 2 C pz 14 5.841032 1 O s
223 5.047677 8 H s 72 -4.396521 3 O s
10 3.681389 1 O s 188 3.408282 7 Cl s
167 -3.185391 6 Cl s 68 -3.141748 3 O s
151 3.098437 6 Cl s 222 2.719858 8 H s
Vector 97 Occ=0.000000D+00 E= 8.183831D-01
MO Center= 2.4D-01, -6.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.785944 5 C s 101 -4.533282 4 O s
130 4.404464 5 C s 222 -3.738968 8 H s
223 -3.571268 8 H s 127 -3.159255 5 C px
42 -3.034094 2 C pz 14 -2.533217 1 O s
72 2.261222 3 O s 97 -2.192834 4 O s
Vector 98 Occ=0.000000D+00 E= 8.560520D-01
MO Center= 1.7D+00, -7.8D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.954791 7 Cl s 130 3.543010 5 C s
204 -2.491450 7 Cl s 151 -2.338855 6 Cl s
187 -2.000617 7 Cl s 97 1.844835 4 O s
223 -1.521288 8 H s 217 -1.380212 7 Cl dyy
201 -1.297059 7 Cl px 205 1.233319 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.584802D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.041323 5 C s 10 0.829669 1 O s
42 0.774625 2 C pz 129 -0.757870 5 C pz
223 -0.742461 8 H s 128 0.722718 5 C py
72 -0.695176 3 O s 143 -0.613990 5 C dyy
127 -0.531864 5 C px 142 0.501270 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.763431D-01
MO Center= 1.2D+00, -7.3D-01, -5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.965051 4 O s 129 2.839007 5 C pz
128 2.727614 5 C py 188 -2.643523 7 Cl s
151 -2.479983 6 Cl s 130 -2.456227 5 C s
126 -2.417156 5 C s 204 2.213219 7 Cl s
221 -1.894062 8 H s 97 1.164128 4 O s
Vector 101 Occ=0.000000D+00 E= 9.656472D-01
MO Center= -2.2D+00, 1.3D+00, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.334263 2 C pz 72 -3.981596 3 O s
14 3.625094 1 O s 68 -2.502450 3 O s
222 2.239228 8 H s 10 1.792152 1 O s
71 1.789158 3 O pz 13 1.488859 1 O pz
129 -1.346995 5 C pz 38 1.294932 2 C pz
Vector 102 Occ=0.000000D+00 E= 9.677016D-01
MO Center= -7.0D-01, 6.6D-01, 8.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -3.586166 8 H s 10 3.558547 1 O s
188 2.328228 7 Cl s 129 2.135189 5 C pz
35 -1.933066 2 C s 13 1.923253 1 O pz
58 -1.921814 2 C dzz 14 1.857026 1 O s
68 1.753958 3 O s 42 1.704829 2 C pz
Vector 103 Occ=0.000000D+00 E= 9.736567D-01
MO Center= 3.4D-01, -8.9D-02, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.246823 6 Cl s 222 -6.234385 8 H s
129 3.513208 5 C pz 68 -3.217787 3 O s
188 3.203452 7 Cl s 128 2.677237 5 C py
101 2.637767 4 O s 150 -2.443698 6 Cl s
126 2.230945 5 C s 58 2.004787 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.972699D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.871291 5 C dxy 142 -0.835575 5 C dxz
140 -0.723047 5 C dxx 144 -0.693997 5 C dyz
215 0.556068 7 Cl dxy 143 0.542240 5 C dyy
99 0.437275 4 O py 218 -0.427024 7 Cl dyz
202 -0.407416 7 Cl py 214 -0.399484 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030822D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.365050 2 C s 10 -5.583210 1 O s
68 -5.582377 3 O s 58 4.475238 2 C dzz
13 -3.953266 1 O pz 71 3.846036 3 O pz
72 -2.939213 3 O s 35 2.880771 2 C s
14 -2.648093 1 O s 151 -2.149643 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065884D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.167058 2 C dyz 12 1.440764 1 O py
70 -1.397875 3 O py 55 0.944949 2 C dxz
54 -0.771556 2 C dxy 126 0.774932 5 C s
11 0.740341 1 O px 58 0.740494 2 C dzz
69 -0.699158 3 O px 204 -0.640352 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099881D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.646864 2 C pz 72 -2.349095 3 O s
55 -2.209365 2 C dxz 14 2.097476 1 O s
11 -1.592807 1 O px 97 -1.550498 4 O s
57 1.300241 2 C dyz 222 1.244839 8 H s
69 1.165418 3 O px 68 -1.138545 3 O s
Vector 108 Occ=0.000000D+00 E= 1.128834D+00
MO Center= -1.4D-01, -1.7D+00, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.000553 4 O s 126 -5.292416 5 C s
128 3.320556 5 C py 130 -3.313831 5 C s
127 2.733826 5 C px 99 2.660553 4 O py
129 1.943691 5 C pz 223 1.920743 8 H s
98 1.757589 4 O px 97 1.745989 4 O s
Vector 109 Occ=0.000000D+00 E= 1.136618D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.338865 3 O s 10 5.117088 1 O s
14 -3.685650 1 O s 43 2.701754 2 C s
97 -2.654794 4 O s 72 -2.444718 3 O s
222 1.954381 8 H s 6 -1.655821 1 O s
64 -1.508535 3 O s 35 -1.416097 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141695D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.548157 3 O s 10 2.278830 1 O s
101 2.190886 4 O s 72 -2.059358 3 O s
43 1.208189 2 C s 128 1.187290 5 C py
127 0.935732 5 C px 64 -0.832755 3 O s
222 -0.825843 8 H s 97 0.811701 4 O s
Vector 111 Occ=0.000000D+00 E= 1.146022D+00
MO Center= -2.8D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.566679 4 O s 126 5.231661 5 C s
222 -5.214529 8 H s 130 4.509384 5 C s
223 -3.897062 8 H s 151 2.925778 6 Cl s
129 2.567378 5 C pz 128 2.425884 5 C py
10 2.279332 1 O s 101 -2.230074 4 O s
Vector 112 Occ=0.000000D+00 E= 1.166070D+00
MO Center= -7.2D-01, -2.8D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.046605 5 C s 188 -2.339746 7 Cl s
130 -2.323650 5 C s 97 -1.772933 4 O s
223 1.694540 8 H s 10 -1.674912 1 O s
14 1.660144 1 O s 98 -1.438948 4 O px
72 -1.151097 3 O s 144 1.011978 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171044D+00
MO Center= 2.4D-01, -3.3D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.133078 5 C s 188 -6.616439 7 Cl s
222 -3.249201 8 H s 130 -3.213249 5 C s
127 2.721129 5 C px 128 2.725951 5 C py
122 -2.454545 5 C s 97 2.292512 4 O s
187 2.254390 7 Cl s 151 2.210291 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182411D+00
MO Center= -4.0D-01, -7.7D-01, -7.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.487626 5 C s 223 -2.683037 8 H s
10 2.619284 1 O s 99 1.553730 4 O py
97 1.516966 4 O s 188 1.512175 7 Cl s
14 -1.322162 1 O s 43 1.285234 2 C s
103 -1.004648 4 O py 222 -1.008400 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227525D+00
MO Center= -6.9D-01, -8.4D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.775592 7 Cl s 131 -2.035653 5 C px
133 1.789470 5 C pz 151 1.747499 6 Cl s
221 -1.646846 8 H s 144 1.575991 5 C dyz
98 -1.550157 4 O px 104 -1.333663 4 O pz
68 1.317107 3 O s 100 1.269822 4 O pz
Vector 116 Occ=0.000000D+00 E= 1.232837D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.496695 5 C s 12 -1.288570 1 O py
70 -1.278304 3 O py 74 1.031081 3 O py
16 1.020755 1 O py 45 -1.015058 2 C py
97 1.001493 4 O s 204 -0.823119 7 Cl s
223 -0.781710 8 H s 69 -0.670011 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238071D+00
MO Center= -1.8D+00, 4.2D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.487647 1 O s 68 -2.308141 3 O s
14 -2.216336 1 O s 72 2.095373 3 O s
126 -1.733677 5 C s 204 1.453307 7 Cl s
46 -1.440630 2 C pz 131 -1.333423 5 C px
133 1.194426 5 C pz 98 -1.085790 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250516D+00
MO Center= 5.3D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.920108 8 H s 131 0.902819 5 C px
98 0.889579 4 O px 145 -0.877710 5 C dzz
130 0.848639 5 C s 228 -0.754540 8 H py
68 0.739625 3 O s 102 -0.703313 4 O px
142 -0.656923 5 C dxz 167 0.639836 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.287005D+00
MO Center= -1.7D+00, 8.2D-01, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.209616 5 C s 97 4.901942 4 O s
130 2.770923 5 C s 39 2.577637 2 C s
72 -2.338446 3 O s 14 -2.221759 1 O s
43 2.157680 2 C s 10 2.104416 1 O s
68 1.896362 3 O s 204 -1.739174 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297803D+00
MO Center= 1.1D-01, -9.2D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.932876 4 O s 126 -8.027491 5 C s
128 3.475132 5 C py 127 2.514671 5 C px
129 2.260846 5 C pz 93 -2.150287 4 O s
151 -1.836964 6 Cl s 99 1.659683 4 O py
223 -1.605904 8 H s 130 1.449176 5 C s
Vector 121 Occ=0.000000D+00 E= 1.421755D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.339125 5 C s 129 -3.619806 5 C pz
222 3.244848 8 H s 151 -3.214235 6 Cl s
221 2.839938 8 H s 188 -2.558085 7 Cl s
101 -2.229942 4 O s 145 -2.236132 5 C dzz
128 -2.174380 5 C py 144 -1.619959 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511194D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.242836 2 C pz 10 14.879030 1 O s
68 -14.749192 3 O s 72 -7.274169 3 O s
14 7.024907 1 O s 13 4.147267 1 O pz
71 3.942548 3 O pz 40 -3.445956 2 C px
41 -3.164570 2 C py 6 -2.959930 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531088D+00
MO Center= 4.3D-01, -9.7D-01, -7.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.411228 5 C s 122 -4.494009 5 C s
145 -3.554325 5 C dzz 10 -3.254176 1 O s
42 -2.977386 2 C pz 140 -2.977054 5 C dxx
143 -2.812949 5 C dyy 39 -2.600372 2 C s
68 2.500591 3 O s 101 -2.416079 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543073D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.839864 2 C s 25 1.107743 1 O dxy
10 1.036671 1 O s 83 -1.022734 3 O dxy
42 0.821325 2 C pz 72 -0.714596 3 O s
35 -0.659011 2 C s 68 -0.607847 3 O s
58 -0.574415 2 C dzz 151 -0.557155 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548857D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.195517 5 C s 222 -1.260015 8 H s
10 1.209290 1 O s 42 1.204930 2 C pz
122 -1.165527 5 C s 68 -1.140390 3 O s
140 -0.890321 5 C dxx 151 0.820388 6 Cl s
145 -0.785537 5 C dzz 24 -0.665240 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559464D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.282783 2 C s 35 -8.186427 2 C s
58 -6.724274 2 C dzz 53 -5.947131 2 C dxx
56 -5.934684 2 C dyy 14 -5.577280 1 O s
72 -4.379478 3 O s 68 3.131776 3 O s
17 -1.991335 1 O pz 75 1.652315 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614381D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.478237 5 C s 122 -4.910137 5 C s
143 -4.713066 5 C dyy 140 -4.395800 5 C dxx
145 -3.963942 5 C dzz 97 2.718676 4 O s
130 -2.589173 5 C s 222 -2.333903 8 H s
188 2.289248 7 Cl s 223 2.003608 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682309D+00
MO Center= 7.4D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.324516 6 Cl s 221 3.696438 8 H s
144 -3.405094 5 C dyz 223 3.133599 8 H s
130 -2.450183 5 C s 229 -2.272912 8 H pz
122 -2.151274 5 C s 39 -2.139059 2 C s
222 1.827575 8 H s 167 -1.704047 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757093D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942577 4 O dxy 116 0.748723 4 O dzz
115 -0.687416 4 O dyz 141 -0.626623 5 C dxy
111 -0.493386 4 O dxx 145 -0.490368 5 C dzz
144 0.440854 5 C dyz 140 0.392866 5 C dxx
228 -0.390809 8 H py 130 0.338203 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787926D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.868751 3 O dxy 25 0.842814 1 O dxy
188 -0.663783 7 Cl s 54 -0.602145 2 C dxy
27 -0.493543 1 O dyy 85 -0.481645 3 O dyy
24 0.443404 1 O dxx 82 0.432496 3 O dxx
26 0.392540 1 O dxz 84 0.362010 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793520D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.878395 6 Cl s 188 1.416978 7 Cl s
39 -1.135874 2 C s 83 -0.909627 3 O dxy
25 -0.903637 1 O dxy 54 0.696336 2 C dxy
167 -0.601661 6 Cl s 56 0.578106 2 C dyy
180 -0.512648 6 Cl dyy 182 -0.510173 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822392D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.358126 7 Cl s 204 -4.752814 7 Cl s
219 -3.219625 7 Cl dzz 217 -3.139693 7 Cl dyy
126 -3.013611 5 C s 214 -2.978035 7 Cl dxx
130 2.573751 5 C s 221 1.768647 8 H s
222 1.736653 8 H s 131 1.597131 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919069D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.035363 7 Cl s 204 -4.330284 7 Cl s
214 -3.901617 7 Cl dxx 217 -3.590236 7 Cl dyy
219 -3.579247 7 Cl dzz 126 -3.016188 5 C s
151 -2.045260 6 Cl s 122 1.733837 5 C s
97 -1.702639 4 O s 130 1.656121 5 C s
Vector 134 Occ=0.000000D+00 E= 1.988606D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.143994 6 Cl s 182 -3.303625 6 Cl dzz
180 -3.284071 6 Cl dyy 177 -3.261208 6 Cl dxx
167 -2.229603 6 Cl s 58 2.179895 2 C dzz
222 -2.022400 8 H s 223 2.014012 8 H s
68 -1.575002 3 O s 188 1.582204 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032306D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.161931 1 O dyz 86 -1.152789 3 O dyz
151 -0.587867 6 Cl s 41 -0.571067 2 C py
12 0.514884 1 O py 70 0.505507 3 O py
84 -0.434302 3 O dxz 25 -0.422777 1 O dxy
26 0.412237 1 O dxz 87 -0.385371 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037642D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.340173 6 Cl s 177 -3.073696 6 Cl dxx
182 -3.080988 6 Cl dzz 180 -3.064404 6 Cl dyy
223 2.694942 8 H s 58 -2.329315 2 C dzz
167 -2.246445 6 Cl s 10 2.016979 1 O s
130 -1.880831 5 C s 68 1.638330 3 O s
Vector 137 Occ=0.000000D+00 E= 2.060235D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.617091 6 Cl s 113 -1.137677 4 O dxz
114 1.066473 4 O dyy 142 -1.061962 5 C dxz
143 1.032174 5 C dyy 39 -0.971985 2 C s
99 0.846823 4 O py 100 -0.707568 4 O pz
145 -0.609285 5 C dzz 111 -0.582571 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.282885D+00
MO Center= 8.8D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.110774 5 C dyz 221 -3.096460 8 H s
151 1.890685 6 Cl s 145 1.822788 5 C dzz
130 -1.775358 5 C s 188 1.590961 7 Cl s
223 1.471201 8 H s 143 1.304098 5 C dyy
115 1.280064 4 O dyz 122 1.222175 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366649D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.886218 2 C dzz 68 -9.561299 3 O s
10 -9.505548 1 O s 35 7.634451 2 C s
13 -4.485480 1 O pz 55 -4.454937 2 C dxz
71 4.303352 3 O pz 57 -4.022272 2 C dyz
39 2.123778 2 C s 69 -1.720730 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383206D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450603 7 Cl py 196 1.350088 7 Cl py
200 1.223922 7 Cl pz 197 -1.138754 7 Cl pz
198 0.897497 7 Cl px 202 0.843997 7 Cl py
195 -0.836084 7 Cl px 203 -0.715931 7 Cl pz
58 -0.695335 2 C dzz 68 0.640985 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450679D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.648757 7 Cl pz 221 -1.640687 8 H s
197 -1.422046 7 Cl pz 199 1.094367 7 Cl py
196 -1.011595 7 Cl py 203 -0.928551 7 Cl pz
144 0.814263 5 C dyz 141 -0.777743 5 C dxy
202 -0.765023 7 Cl py 145 0.668665 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482380D+00
MO Center= -1.3D+00, 8.1D-01, 6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.520058 2 C dyz 70 -1.474344 3 O py
86 1.442949 3 O dyz 28 1.404060 1 O dyz
42 1.321783 2 C pz 12 1.306349 1 O py
55 -1.191890 2 C dxz 97 -1.099894 4 O s
10 1.005383 1 O s 68 -0.897687 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484204D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.501508 2 C dxz 42 -1.725150 2 C pz
11 1.531980 1 O px 26 1.525718 1 O dxz
57 1.472634 2 C dyz 69 -1.370044 3 O px
58 1.336068 2 C dzz 84 1.313597 3 O dxz
10 -1.263336 1 O s 68 1.192396 3 O s
Vector 144 Occ=0.000000D+00 E= 2.493297D+00
MO Center= 1.3D+00, -5.4D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.235788 4 O s 57 1.733741 2 C dyz
122 -1.024597 5 C s 212 -1.001027 7 Cl dyz
130 0.972499 5 C s 198 0.898916 7 Cl px
127 0.722093 5 C px 223 -0.719571 8 H s
195 -0.714522 7 Cl px 112 0.708325 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501596D+00
MO Center= -5.3D-02, 4.2D-01, 9.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.881045 2 C dxz 42 -1.445652 2 C pz
162 1.393804 6 Cl py 57 -1.374185 2 C dyz
68 1.341212 3 O s 10 -1.311187 1 O s
159 -1.298061 6 Cl py 165 -0.866466 6 Cl py
26 0.814350 1 O dxz 11 0.804252 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503996D+00
MO Center= 2.2D+00, -6.6D-01, -1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.843470 7 Cl dyy 213 -0.739346 7 Cl dzz
217 -0.548553 7 Cl dyy 210 -0.535891 7 Cl dxz
57 0.528824 2 C dyz 162 0.505720 6 Cl py
97 0.494480 4 O s 219 0.493424 7 Cl dzz
159 -0.474700 6 Cl py 55 -0.450406 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521729D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.117371 4 O s 122 -1.319722 5 C s
126 1.204525 5 C s 144 -1.157727 5 C dyz
198 -1.135894 7 Cl px 98 0.983602 4 O px
195 0.955589 7 Cl px 145 -0.950536 5 C dzz
143 -0.891017 5 C dyy 212 -0.887469 7 Cl dyz
Vector 148 Occ=0.000000D+00 E= 2.536277D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156762 8 H s 130 2.143546 5 C s
161 1.451079 6 Cl px 97 -1.375455 4 O s
158 -1.312055 6 Cl px 58 1.064872 2 C dzz
55 -1.033330 2 C dxz 163 0.995049 6 Cl pz
164 -0.983463 6 Cl px 160 -0.923028 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566505D+00
MO Center= 1.0D+00, -9.2D-01, -8.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.178867 4 O s 126 -3.975760 5 C s
101 1.701578 4 O s 99 1.653305 4 O py
221 -1.513117 8 H s 128 1.414072 5 C py
100 1.184118 4 O pz 115 1.133037 4 O dyz
124 1.121632 5 C py 112 1.082348 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593624D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.996596 7 Cl dxy 215 -0.795132 7 Cl dxy
212 -0.725141 7 Cl dyz 208 -0.688641 7 Cl dxx
218 0.580570 7 Cl dyz 214 0.572382 7 Cl dxx
210 -0.541916 7 Cl dxz 213 0.483429 7 Cl dzz
216 0.437401 7 Cl dxz 219 -0.360056 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606606D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.025592 6 Cl dxy 174 -0.658608 6 Cl dyy
178 -0.657791 6 Cl dxy 175 0.632771 6 Cl dyz
55 0.608451 2 C dxz 171 0.584084 6 Cl dxx
204 0.469969 7 Cl s 177 -0.443379 6 Cl dxx
222 -0.425974 8 H s 173 0.401851 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622713D+00
MO Center= -3.4D-01, 1.4D-01, 6.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.180272 4 O s 151 2.126265 6 Cl s
68 -1.958978 3 O s 58 -1.525315 2 C dzz
222 -1.350377 8 H s 128 1.221602 5 C py
99 1.190615 4 O py 163 1.174677 6 Cl pz
126 -1.166912 5 C s 129 1.148625 5 C pz
Vector 153 Occ=0.000000D+00 E= 2.633128D+00
MO Center= 6.1D-02, 2.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.568757 8 H s 39 1.449859 2 C s
58 -1.126603 2 C dzz 97 -1.068219 4 O s
151 -1.047874 6 Cl s 163 -0.813389 6 Cl pz
166 0.735534 6 Cl pz 129 -0.723486 5 C pz
160 0.709182 6 Cl pz 180 0.709135 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651974D+00
MO Center= 8.4D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.638892 1 O s 42 1.242161 2 C pz
173 1.243680 6 Cl dxz 68 -1.202341 3 O s
172 -1.036718 6 Cl dxy 179 -0.839462 6 Cl dxz
13 0.818288 1 O pz 14 0.815941 1 O s
39 0.769477 2 C s 178 0.708481 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662721D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706314 2 C s 10 -2.710696 1 O s
58 -2.289946 2 C dzz 14 -1.611010 1 O s
13 -1.423401 1 O pz 6 1.253470 1 O s
55 1.242404 2 C dxz 42 -1.062829 2 C pz
27 0.979876 1 O dyy 64 0.967465 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680574D+00
MO Center= -1.1D-01, 4.0D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.733502 3 O s 42 -1.886167 2 C pz
10 -1.654994 1 O s 71 -1.391414 3 O pz
97 1.351568 4 O s 72 1.342040 3 O s
172 -0.899675 6 Cl dxy 14 -0.870047 1 O s
38 -0.864689 2 C pz 173 -0.785554 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.708928D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.934878 4 O s 188 -3.588559 7 Cl s
122 -2.397950 5 C s 127 2.005718 5 C px
128 2.001766 5 C py 99 1.937622 4 O py
98 1.776280 4 O px 222 -1.436454 8 H s
101 1.388476 4 O s 221 1.390889 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751851D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.376723 1 O s 68 -8.300398 3 O s
42 7.837919 2 C pz 72 -4.357522 3 O s
14 4.317868 1 O s 13 3.555841 1 O pz
71 3.360435 3 O pz 38 3.030783 2 C pz
40 -1.796815 2 C px 41 -1.621404 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813244D+00
MO Center= 1.4D+00, -6.8D-01, -7.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.629859 4 O s 188 3.107336 7 Cl s
126 -2.489011 5 C s 98 1.524820 4 O px
144 -1.457154 5 C dyz 129 1.310261 5 C pz
99 1.117466 4 O py 128 1.111795 5 C py
204 -1.084765 7 Cl s 219 -1.056335 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.828849D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.274326 5 C py 68 -1.221738 3 O s
42 1.157195 2 C pz 10 0.981358 1 O s
125 -0.929372 5 C pz 120 -0.883353 5 C py
121 0.723515 5 C pz 129 0.725110 5 C pz
14 0.713172 1 O s 72 -0.647650 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872468D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.704382 2 C py 33 -1.132154 2 C py
41 -0.816547 2 C py 36 0.770050 2 C px
188 0.684025 7 Cl s 32 -0.506429 2 C px
38 0.485266 2 C pz 97 0.449750 4 O s
28 -0.429673 1 O dyz 42 -0.413983 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.885988D+00
MO Center= 4.8D-01, -6.2D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.156524 4 O s 222 -2.683514 8 H s
151 2.208962 6 Cl s 188 2.109968 7 Cl s
129 1.803174 5 C pz 122 -1.732636 5 C s
128 1.586745 5 C py 98 1.292910 4 O px
144 -1.260292 5 C dyz 99 1.053259 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950246D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.718330 2 C px 32 -1.092466 2 C px
58 -1.087922 2 C dzz 188 -1.073176 7 Cl s
35 -1.042374 2 C s 40 -0.997242 2 C px
223 -0.972647 8 H s 68 0.916028 3 O s
10 0.877362 1 O s 97 -0.786903 4 O s
Vector 164 Occ=0.000000D+00 E= 3.062435D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.894424 4 O s 130 5.116609 5 C s
221 4.865801 8 H s 223 -3.711452 8 H s
101 -3.148105 4 O s 122 -3.043434 5 C s
140 -2.070422 5 C dxx 145 -1.626994 5 C dzz
188 1.568842 7 Cl s 229 -1.545026 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147601D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.858058 3 O s 10 4.465834 1 O s
72 -2.670550 3 O s 14 -2.629210 1 O s
43 2.137161 2 C s 87 -2.037810 3 O dzz
29 -1.911613 1 O dzz 82 -1.879179 3 O dxx
85 -1.846014 3 O dyy 39 1.813289 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176412D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.546135 4 O s 101 -2.749710 4 O s
114 -2.337559 4 O dyy 116 -2.261506 4 O dzz
111 -2.135566 4 O dxx 221 -1.906919 8 H s
93 -1.344379 4 O s 123 -1.240049 5 C px
141 1.236537 5 C dxy 122 1.226097 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221403D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.984401 1 O s 68 -4.646250 3 O s
38 -2.970528 2 C pz 29 -2.219612 1 O dzz
87 2.030081 3 O dzz 27 -1.642803 1 O dyy
24 -1.599655 1 O dxx 82 1.541313 3 O dxx
85 1.484569 3 O dyy 14 -1.459573 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271519D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327310 2 C dxy 50 -0.683542 2 C dyy
54 -0.657518 2 C dxy 47 0.619357 2 C dxx
49 0.555267 2 C dxz 97 -0.542599 4 O s
222 0.444750 8 H s 223 0.416287 8 H s
56 0.325435 2 C dyy 53 -0.319780 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332058D+00
MO Center= 7.6D-01, -1.1D+00, -9.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.875991 5 C dxy 139 0.839078 5 C dzz
138 -0.622343 5 C dyz 141 -0.575364 5 C dxy
145 -0.529716 5 C dzz 137 -0.481479 5 C dyy
144 0.431403 5 C dyz 68 0.387697 3 O s
134 -0.357871 5 C dxx 48 -0.340557 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.344991D+00
MO Center= 5.8D-01, -9.2D-01, -9.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.752404 4 O s 221 1.708899 8 H s
144 -1.439719 5 C dyz 123 1.314237 5 C px
151 -1.173868 6 Cl s 101 -1.149673 4 O s
125 -1.109068 5 C pz 198 1.074993 7 Cl px
130 1.015540 5 C s 111 -0.967538 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355762D+00
MO Center= -1.7D+00, 8.7D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.263643 4 O s 48 -1.152968 2 C dxy
10 0.964986 1 O s 130 0.963049 5 C s
221 0.875223 8 H s 223 -0.849600 8 H s
68 0.815208 3 O s 151 0.776714 6 Cl s
144 -0.740957 5 C dyz 54 0.666445 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.438908D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.998942 5 C dxz 137 -0.812163 5 C dyy
134 0.680602 5 C dxx 135 -0.580324 5 C dxy
138 0.521369 5 C dyz 142 -0.436094 5 C dxz
141 0.340403 5 C dxy 140 -0.338154 5 C dxx
113 0.335508 4 O dxz 143 0.331842 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478531D+00
MO Center= 9.5D-01, -1.1D+00, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.672701 4 O s 126 3.338938 5 C s
142 -2.027809 5 C dxz 222 -1.661552 8 H s
128 1.624247 5 C py 122 -1.597182 5 C s
143 -1.483734 5 C dyy 221 -1.460609 8 H s
188 -1.325210 7 Cl s 141 -1.287758 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492328D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.581410 2 C dyz 28 0.723090 1 O dyz
86 0.714874 3 O dyz 49 0.531823 2 C dxz
48 -0.516924 2 C dxy 52 0.497566 2 C dzz
50 -0.352094 2 C dyy 12 0.318075 1 O py
70 -0.317892 3 O py 83 -0.282915 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519672D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.933961 1 O s 68 -2.937046 3 O s
42 2.122590 2 C pz 49 1.639642 2 C dxz
51 -0.768948 2 C dyz 26 0.755410 1 O dxz
87 0.697560 3 O dzz 14 0.682443 1 O s
72 -0.678998 3 O s 24 -0.645679 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562093D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.363461 5 C s 97 -1.724685 4 O s
188 -1.692624 7 Cl s 122 -1.594039 5 C s
221 1.421825 8 H s 145 -1.352730 5 C dzz
143 -1.224266 5 C dyy 135 -1.129693 5 C dxy
136 0.973022 5 C dxz 141 0.860282 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.675463D+00
MO Center= 8.1D-01, -1.0D+00, -7.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.351506 5 C s 221 2.987045 8 H s
122 -2.863746 5 C s 68 -2.256439 3 O s
125 -2.082407 5 C pz 145 -2.039336 5 C dzz
10 1.908537 1 O s 229 -1.897606 8 H pz
42 1.462819 2 C pz 124 -1.433864 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691550D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.681275 1 O s 68 -12.620017 3 O s
42 8.898754 2 C pz 38 4.829617 2 C pz
13 3.751438 1 O pz 71 3.686869 3 O pz
14 2.900248 1 O s 72 -2.910456 3 O s
40 -2.045302 2 C px 41 -1.831497 2 C py
Vector 179 Occ=0.000000D+00 E= 3.922407D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.161426 8 H s 124 -1.901143 5 C py
126 -1.792781 5 C s 125 -1.647770 5 C pz
144 -1.415284 5 C dyz 135 1.095442 5 C dxy
229 -1.056595 8 H pz 228 -0.927544 8 H py
127 0.868951 5 C px 130 -0.858162 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000288D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.102548 2 C s 58 1.731059 2 C dzz
35 -1.440953 2 C s 52 -1.373452 2 C dzz
55 -1.335941 2 C dxz 57 -1.217812 2 C dyz
56 -1.078368 2 C dyy 53 -1.048627 2 C dxx
49 0.836772 2 C dxz 51 0.773059 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087530D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.034848 1 O s 68 -0.888246 3 O s
42 0.823962 2 C pz 225 0.826595 8 H py
226 -0.699087 8 H pz 229 0.673017 8 H pz
228 -0.662796 8 H py 224 -0.553897 8 H px
227 0.462398 8 H px 39 -0.419328 2 C s
Vector 182 Occ=0.000000D+00 E= 4.227220D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.797420 4 O s 126 -2.509610 5 C s
101 1.321796 4 O s 127 1.278415 5 C px
227 -1.229181 8 H px 221 -1.212234 8 H s
128 1.158836 5 C py 224 1.020228 8 H px
125 0.965856 5 C pz 124 0.933689 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653799D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.822003 7 Cl s 187 6.867988 7 Cl s
214 -4.225350 7 Cl dxx 217 -4.242090 7 Cl dyy
219 -4.233828 7 Cl dzz 186 -3.719148 7 Cl s
204 -3.259875 7 Cl s 208 -3.196661 7 Cl dxx
211 -3.197288 7 Cl dyy 213 -3.198191 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760813D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.840374 6 Cl s 150 6.447558 6 Cl s
182 -4.020824 6 Cl dzz 180 -3.953607 6 Cl dyy
177 -3.904067 6 Cl dxx 149 -3.465048 6 Cl s
171 -2.996560 6 Cl dxx 174 -2.973644 6 Cl dyy
176 -2.954001 6 Cl dzz 223 1.963084 8 H s
Vector 185 Occ=0.000000D+00 E= 4.851583D+00
MO Center= 6.9D-01, -7.4D-01, -2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.845566 6 Cl s 150 2.636651 6 Cl s
177 -1.583483 6 Cl dxx 180 -1.544469 6 Cl dyy
223 1.496577 8 H s 182 -1.448144 6 Cl dzz
130 -1.402736 5 C s 149 -1.408100 6 Cl s
222 1.348520 8 H s 167 -1.256478 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086691D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.003229 1 O py 66 0.975513 3 O py
4 -0.805398 1 O py 62 -0.782302 3 O py
12 -0.709990 1 O py 70 -0.705597 3 O py
130 0.438841 5 C s 7 0.435666 1 O px
65 0.434375 3 O px 16 0.390681 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120475D+00
MO Center= 9.0D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.044552 4 O py 96 -0.888362 4 O pz
91 -0.842971 4 O py 92 0.717011 4 O pz
99 -0.682277 4 O py 94 -0.639335 4 O px
100 0.594590 4 O pz 90 0.515691 4 O px
98 0.442791 4 O px 103 0.386377 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131161D+00
MO Center= -2.5D+00, 1.3D+00, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.979790 1 O px 65 0.962663 3 O px
151 0.910738 6 Cl s 39 -0.781093 2 C s
3 -0.773348 1 O px 61 -0.757691 3 O px
11 -0.751802 1 O px 130 -0.754249 5 C s
69 -0.718906 3 O px 150 0.619109 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166312D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.961269 3 O py 8 0.885624 1 O py
62 0.773071 3 O py 4 -0.713223 1 O py
7 0.577818 1 O px 3 -0.462695 1 O px
65 -0.449590 3 O px 70 0.416324 3 O py
151 0.412133 6 Cl s 51 0.398907 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192102D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.542020 2 C pz 68 -1.533231 3 O s
10 1.464258 1 O s 14 1.036449 1 O s
7 -0.955751 1 O px 65 0.957290 3 O px
72 -0.850792 3 O s 61 -0.766378 3 O px
3 0.757139 1 O px 66 -0.575895 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244787D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.051121 7 Cl s 204 -1.489176 7 Cl s
94 -1.156707 4 O px 96 1.055559 4 O pz
131 0.992923 5 C px 90 0.905983 4 O px
98 0.884818 4 O px 133 -0.812942 5 C pz
92 -0.806097 4 O pz 129 0.624728 5 C pz
Vector 192 Occ=0.000000D+00 E= 6.201146D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.945410 2 C pz 9 1.613464 1 O pz
67 1.615835 3 O pz 29 1.011553 1 O dzz
87 -1.011695 3 O dzz 5 -0.881568 1 O pz
63 -0.885330 3 O pz 36 -0.668181 2 C px
37 -0.611269 2 C py 71 0.505081 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.290262D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.605112 5 C s 126 -2.215656 5 C s
124 -1.865321 5 C py 95 -1.721005 4 O py
97 -1.628303 4 O s 143 1.399078 5 C dyy
123 -1.385777 5 C px 94 -1.331003 4 O px
112 -1.285023 4 O dxy 125 -1.202855 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645222D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.178732 2 C dzz 35 6.152605 2 C s
68 -4.640745 3 O s 10 -4.600413 1 O s
39 -3.558870 2 C s 55 -2.480288 2 C dxz
13 -2.410642 1 O pz 71 2.356875 3 O pz
57 -2.266087 2 C dyz 53 1.995945 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765878D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.025861 1 O dxy 77 -0.939384 3 O dxy
79 0.490340 3 O dyy 25 -0.475394 1 O dxy
78 -0.437311 3 O dxz 83 0.436727 3 O dxy
18 0.416290 1 O dxx 21 -0.417545 1 O dyy
76 -0.395800 3 O dxx 20 0.343796 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767619D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.880760 3 O dxy 19 0.838335 1 O dxy
18 -0.535022 1 O dxx 21 0.490561 1 O dyy
76 0.467839 3 O dxx 79 -0.469394 3 O dyy
80 -0.470119 3 O dyz 83 0.411229 3 O dxy
25 -0.390153 1 O dxy 22 0.334039 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855352D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066967 4 O dxy 110 0.810264 4 O dzz
109 -0.778935 4 O dyz 105 -0.573670 4 O dxx
112 -0.544898 4 O dxy 116 -0.413155 4 O dzz
115 0.398187 4 O dyz 111 0.293578 4 O dxx
108 -0.236604 4 O dyy 141 0.177259 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872459D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.966427 3 O dxy 19 0.956672 1 O dxy
83 -0.510269 3 O dxy 25 -0.504220 1 O dxy
21 -0.492546 1 O dyy 79 -0.474212 3 O dyy
18 0.436640 1 O dxx 76 0.436483 3 O dxx
20 0.408326 1 O dxz 78 0.385676 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877184D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.916011 1 O dxy 77 0.919748 3 O dxy
18 -0.504345 1 O dxx 76 -0.486611 3 O dxx
25 -0.483322 1 O dxy 83 -0.484804 3 O dxy
21 0.469344 1 O dyy 79 0.460748 3 O dyy
80 0.412030 3 O dyz 22 0.393018 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905484D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.540171 4 O dxz 113 -0.916924 4 O dxz
109 -0.880527 4 O dyz 221 0.735020 8 H s
130 0.725780 5 C s 142 0.615353 5 C dxz
108 0.481950 4 O dyy 126 -0.454034 5 C s
128 -0.447323 5 C py 101 -0.423378 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037750D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.149210 1 O dyz 80 -1.147963 3 O dyz
28 -0.756909 1 O dyz 86 0.756408 3 O dyz
19 -0.396704 1 O dxy 78 -0.391035 3 O dxz
20 0.369979 1 O dxz 23 0.358167 1 O dzz
81 -0.359901 3 O dzz 77 0.348955 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074934D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.034515 4 O dxz 108 -0.975665 4 O dyy
113 -0.726541 4 O dxz 114 0.686228 4 O dyy
105 0.520193 4 O dxx 110 0.456010 4 O dzz
111 -0.363973 4 O dxx 142 -0.339047 5 C dxz
143 0.337520 5 C dyy 116 -0.322971 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078653D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.187046 2 C dzz 35 1.500902 2 C s
10 -1.487392 1 O s 68 -1.489619 3 O s
78 -1.201618 3 O dxz 20 1.175203 1 O dxz
84 0.906474 3 O dxz 55 -0.806506 2 C dxz
26 -0.775995 1 O dxz 13 -0.753265 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.218635D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.501879 4 O dyz 97 1.369497 4 O s
115 1.240252 4 O dyz 140 -0.851049 5 C dxx
100 0.750619 4 O pz 144 0.752840 5 C dyz
111 -0.735959 4 O dxx 105 0.706947 4 O dxx
130 -0.610851 5 C s 99 0.573221 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295402D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.326474 1 O s 68 -4.345414 3 O s
42 3.785441 2 C pz 38 2.647366 2 C pz
14 2.127629 1 O s 72 -2.107540 3 O s
71 1.920529 3 O pz 13 1.902140 1 O pz
40 -0.857213 2 C px 87 -0.849368 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312826D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.860046 4 O s 145 -1.734899 5 C dzz
126 1.693011 5 C s 106 -1.638169 4 O dxy
143 -1.583560 5 C dyy 112 1.426178 4 O dxy
98 1.358962 4 O px 221 1.295992 8 H s
144 -1.287848 5 C dyz 99 1.204592 4 O py
Vector 207 Occ=0.000000D+00 E= 7.358829D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.577346 2 C dyz 80 -1.133867 3 O dyz
86 1.115357 3 O dyz 22 -1.108805 1 O dyz
28 1.087350 1 O dyz 55 0.703948 2 C dxz
70 -0.674702 3 O py 12 0.655341 1 O py
20 -0.554182 1 O dxz 54 -0.552744 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367503D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.642165 2 C dxz 78 -1.240945 3 O dxz
84 1.243454 3 O dxz 20 -1.128799 1 O dxz
26 1.109534 1 O dxz 57 -0.952750 2 C dyz
22 0.781073 1 O dyz 28 -0.779011 1 O dyz
69 -0.748908 3 O px 11 0.649856 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485129D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.073815 2 C s 35 1.878246 2 C s
68 1.566603 3 O s 10 1.513244 1 O s
50 -1.350727 2 C dyy 47 -1.342827 2 C dxx
53 -1.047096 2 C dxx 56 -1.049907 2 C dyy
9 -0.714317 1 O pz 67 0.694384 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.920036D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.824942 5 C s 122 6.368344 5 C s
134 -3.110180 5 C dxx 137 -3.120362 5 C dyy
139 -3.093787 5 C dzz 140 -2.591911 5 C dxx
143 -2.520211 5 C dyy 145 -2.493625 5 C dzz
118 -1.761729 5 C s 130 -1.422606 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076569D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.515216 2 C s 35 4.933559 2 C s
58 -3.844425 2 C dzz 52 -3.195289 2 C dzz
53 -2.999496 2 C dxx 56 -2.999249 2 C dyy
47 -2.950884 2 C dxx 50 -2.945234 2 C dyy
31 -1.693355 2 C s 14 -1.604794 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446124D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935274 7 Cl s 188 4.801601 7 Cl s
185 -3.136010 7 Cl s 208 -2.603878 7 Cl dxx
211 -2.601013 7 Cl dyy 213 -2.601984 7 Cl dzz
217 -1.968709 7 Cl dyy 219 -1.965284 7 Cl dzz
214 -1.953929 7 Cl dxx 204 -1.518905 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458455D+01
MO Center= 2.4D-01, 3.6D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961907 6 Cl s 151 4.615368 6 Cl s
148 -3.135800 6 Cl s 171 -2.597889 6 Cl dxx
174 -2.595964 6 Cl dyy 176 -2.596130 6 Cl dzz
177 -1.936432 6 Cl dxx 180 -1.940835 6 Cl dyy
182 -1.940772 6 Cl dzz 149 1.350517 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775773D+01
MO Center= 4.6D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.421452 4 O s 97 5.794623 4 O s
105 -3.156328 4 O dxx 108 -3.154405 4 O dyy
110 -3.159114 4 O dzz 111 -2.532208 4 O dxx
116 -2.531312 4 O dzz 114 -2.513323 4 O dyy
89 -1.897454 4 O s 101 -1.905137 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778540D+01
MO Center= -2.4D+00, 1.2D+00, 9.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.513769 3 O s 6 5.229554 1 O s
68 3.830906 3 O s 10 3.420465 1 O s
93 -2.339405 4 O s 76 -2.310732 3 O dxx
79 -2.310861 3 O dyy 81 -2.281087 3 O dzz
18 -2.180494 1 O dxx 21 -2.179331 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789971D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.763208 1 O s 68 -6.585015 3 O s
6 5.234207 1 O s 64 -4.994651 3 O s
42 3.063284 2 C pz 23 -2.413761 1 O dzz
18 -2.389745 1 O dxx 21 -2.390199 1 O dyy
81 2.313312 3 O dzz 76 2.288659 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593773D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.368947 7 Cl py 190 2.345581 7 Cl py
194 -2.005512 7 Cl pz 191 -1.985733 7 Cl pz
196 -1.664176 7 Cl py 192 -1.481076 7 Cl px
189 -1.466467 7 Cl px 197 1.408899 7 Cl pz
195 1.040439 7 Cl px 199 0.864550 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605230D+01
MO Center= 9.5D-01, -4.3D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.498725 6 Cl py 153 2.473801 6 Cl py
159 -1.753843 6 Cl py 194 1.344674 7 Cl pz
191 1.332826 7 Cl pz 193 1.288860 7 Cl py
190 1.277483 7 Cl py 155 1.168753 6 Cl px
152 1.157143 6 Cl px 197 -0.953184 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611001D+01
MO Center= 1.9D+00, -4.8D-01, -7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.012414 7 Cl pz 191 1.995673 7 Cl pz
193 1.977620 7 Cl py 190 1.961164 7 Cl py
156 -1.607261 6 Cl py 153 -1.592066 6 Cl py
197 -1.431824 7 Cl pz 196 -1.406892 7 Cl py
159 1.132929 6 Cl py 157 1.031243 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620690D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.793238 6 Cl px 152 2.769289 6 Cl px
158 -1.983437 6 Cl px 157 1.943552 6 Cl pz
154 1.926867 6 Cl pz 160 -1.379041 6 Cl pz
161 1.073876 6 Cl px 223 -0.874773 8 H s
163 0.734395 6 Cl pz 130 0.725980 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651488D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.518174 6 Cl pz 154 2.503394 6 Cl pz
160 -1.824762 6 Cl pz 156 1.718873 6 Cl py
153 1.708803 6 Cl py 155 -1.624951 6 Cl px
152 -1.615412 6 Cl px 159 -1.246025 6 Cl py
158 1.178180 6 Cl px 163 1.021405 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689424D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.117875 7 Cl px 192 3.120975 7 Cl px
195 -2.365339 7 Cl px 198 1.552650 7 Cl px
191 -1.400222 7 Cl pz 194 -1.401610 7 Cl pz
197 1.062269 7 Cl pz 190 0.763447 7 Cl py
193 0.764204 7 Cl py 200 -0.697640 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512213D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.829134 5 C s 122 5.444884 5 C s
118 -4.496372 5 C s 140 -3.123736 5 C dxx
145 -2.933223 5 C dzz 143 -2.880432 5 C dyy
134 -2.721613 5 C dxx 139 -2.731506 5 C dzz
137 -2.698362 5 C dyy 117 2.533761 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545975D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.031667 2 C s 35 5.337821 2 C s
31 -4.530936 2 C s 53 -3.336718 2 C dxx
56 -3.350416 2 C dyy 47 -2.805533 2 C dxx
50 -2.804844 2 C dyy 58 -2.599149 2 C dzz
52 -2.561090 2 C dzz 30 2.542202 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691328D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892020 4 O s 93 5.239940 4 O s
89 -4.250320 4 O s 88 2.666296 4 O s
111 -2.345703 4 O dxx 114 -2.331296 4 O dyy
116 -2.339967 4 O dzz 105 -2.289142 4 O dxx
108 -2.288283 4 O dyy 110 -2.291401 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709744D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.922673 3 O s 6 3.762468 1 O s
68 3.764327 3 O s 10 3.421065 1 O s
60 -3.090171 3 O s 2 -2.943468 1 O s
59 1.933259 3 O s 1 1.841455 1 O s
76 -1.678618 3 O dxx 79 -1.678445 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762609D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.923179 1 O s 68 -6.745100 3 O s
6 3.518764 1 O s 64 -3.349477 3 O s
42 3.312950 2 C pz 2 -3.160012 1 O s
60 3.025300 3 O s 24 -2.019785 1 O dxx
27 -2.020699 1 O dyy 1 1.965044 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212376D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976031 7 Cl s 185 -1.762882 7 Cl s
183 -1.553013 7 Cl s 187 1.105061 7 Cl s
188 1.079180 7 Cl s 186 0.782116 7 Cl s
208 -0.616601 7 Cl dxx 211 -0.616024 7 Cl dyy
213 -0.616224 7 Cl dzz 217 -0.438161 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213613D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.975974 6 Cl s 148 -1.762563 6 Cl s
146 -1.553001 6 Cl s 150 1.111361 6 Cl s
151 1.040084 6 Cl s 149 0.782642 6 Cl s
171 -0.615562 6 Cl dxx 174 -0.615165 6 Cl dyy
176 -0.615183 6 Cl dzz 177 -0.431692 6 Cl dxx
center of mass
--------------
x = 0.02704278 y = 0.00187957 z = -0.00159376
moments of inertia (a.u.)
------------------
2109.264631951203 1021.736183043264 1175.293719375724
1021.736183043264 3363.777026317478 -782.707238561857
1175.293719375724 -782.707238561857 2906.306317137177
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.816127 -0.410518 -0.410518 0.004909
1 0 1 0 0.021057 0.011301 0.011301 -0.001545
1 0 0 1 -1.172367 -0.587931 -0.587931 0.003494
2 2 0 0 -51.399480 -540.215234 -540.215234 1029.030989
2 1 1 0 2.650069 255.310001 255.310001 -507.969932
2 1 0 1 5.100345 292.519658 292.519658 -579.938971
2 0 2 0 -46.958536 -229.599167 -229.599167 412.239797
2 0 1 1 -5.491382 -196.675242 -196.675242 387.859102
2 0 0 2 -57.335427 -344.508097 -344.508097 631.680768
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.603198 3.378382 0.080656 0.000096 -0.000054 -0.000188
2 C -4.955995 2.893211 2.192901 0.000174 -0.000004 0.000527
3 O -5.554300 2.508832 4.270441 -0.000191 -0.000017 -0.000242
4 O 0.616973 -4.012027 -3.048815 0.000847 0.000675 0.000221
5 C 1.856897 -2.445274 -2.095990 -0.000922 -0.000694 -0.000174
6 Cl 0.428711 0.681853 2.908560 -0.000143 0.000201 0.000159
7 Cl 5.065163 -1.650182 -3.533052 0.000036 -0.000134 -0.000188
8 H 1.527842 -1.229066 -0.379855 0.000102 0.000027 -0.000115
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.67 |
----------------------------------------
| WALL | 0.01 | 10.69 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1223.18769761 -1.7D-06 0.00092 0.00037 0.00092 0.00261 168.7
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 169.9
Time prior to 1st pass: 170.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876775546 -1.56D+03 3.33D-05 1.12D-04 175.5
d= 0,ls=0.0,diis 2 -1223.1876876273 -1.01D-05 1.43D-05 1.88D-05 181.0
d= 0,ls=0.0,diis 3 -1223.1876868400 7.87D-07 1.12D-05 2.50D-05 186.4
d= 0,ls=0.0,diis 4 -1223.1876888845 -2.04D-06 3.11D-06 2.03D-06 191.8
d= 0,ls=0.0,diis 5 -1223.1876890869 -2.02D-07 9.40D-07 4.60D-08 197.4
Total DFT energy = -1223.187689086865
One electron energy = -2373.828262926051
Coulomb energy = 903.862687218345
Exchange-Corr. energy = -93.590033157651
Nuclear repulsion energy = 340.367919778492
Numeric. integr. density = 72.000003922387
Total iterative time = 27.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014157D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907565D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.551745 3 O s 60 0.462626 3 O s
68 0.040239 3 O s 1 -0.031684 1 O s
2 -0.026467 1 O s
Vector 4 Occ=2.000000D+00 E=-1.907547D+01
MO Center= -2.4D+00, 1.8D+00, 5.0D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551744 1 O s 2 0.462630 1 O s
10 0.038799 1 O s 59 0.031654 3 O s
60 0.026640 3 O s
Vector 5 Occ=2.000000D+00 E=-1.905595D+01
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552627 4 O s 89 0.463496 4 O s
97 0.033075 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023267D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453203 2 C s
39 0.087995 2 C s 35 0.031639 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019063D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565120 5 C s 118 0.453588 5 C s
126 0.069068 5 C s 122 0.029436 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329788D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612361 7 Cl s 185 0.500772 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199938D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612405 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.092382D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095192 7 Cl px 191 -0.505086 7 Cl pz
192 0.296132 7 Cl px 190 0.259033 7 Cl py
194 -0.136572 7 Cl pz 193 0.070040 7 Cl py
195 0.046944 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.086053D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.856001 7 Cl py 191 -0.712523 7 Cl pz
189 -0.531065 7 Cl px 193 0.231402 7 Cl py
194 -0.192615 7 Cl pz 192 -0.143562 7 Cl px
196 0.036288 7 Cl py 197 -0.030206 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084776D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871556 7 Cl pz 190 0.850098 7 Cl py
194 0.235599 7 Cl pz 193 0.229799 7 Cl py
189 0.200881 7 Cl px 192 0.054302 7 Cl px
197 0.036839 7 Cl pz 196 0.035931 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958513D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.822900 6 Cl pz 153 0.716311 6 Cl py
152 -0.576159 6 Cl px 157 0.222469 6 Cl pz
156 0.193652 6 Cl py 155 -0.155764 6 Cl px
160 0.035002 6 Cl pz 159 0.030469 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957947D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.920789 6 Cl px 154 0.801301 6 Cl pz
155 0.248927 6 Cl px 157 0.216624 6 Cl pz
153 -0.179916 6 Cl py 156 -0.048639 6 Cl py
158 0.039123 6 Cl px 160 0.034050 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957611D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988348 6 Cl py 152 0.585227 6 Cl px
154 -0.450581 6 Cl pz 156 0.267186 6 Cl py
155 0.158209 6 Cl px 157 -0.121809 6 Cl pz
159 0.041975 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032114D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.329818 1 O s 64 0.329319 3 O s
35 0.317918 2 C s 39 0.181477 2 C s
10 0.146094 1 O s 68 0.146654 3 O s
31 -0.126625 2 C s 2 -0.113593 1 O s
60 -0.113447 3 O s 30 -0.087285 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917463D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367818 1 O s 64 -0.368325 3 O s
10 0.238046 1 O s 68 -0.238267 3 O s
34 -0.160556 2 C pz 38 -0.151767 2 C pz
2 -0.124993 1 O s 60 0.125152 3 O s
9 0.091764 1 O pz 67 0.090397 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.880985D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494420 4 O s 97 0.280788 4 O s
122 0.222825 5 C s 89 -0.167176 4 O s
88 -0.108748 4 O s 126 0.102423 5 C s
118 -0.095876 5 C s 95 0.085101 4 O py
124 -0.079341 5 C py 120 -0.071691 5 C py
Vector 19 Occ=2.000000D+00 E=-6.960038D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671851 7 Cl s 186 -0.376382 7 Cl s
188 0.267393 7 Cl s 185 -0.209036 7 Cl s
122 0.121517 5 C s 184 0.102267 7 Cl s
93 -0.095177 4 O s 214 0.077163 7 Cl dxx
123 0.074473 5 C px 204 0.070375 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474006D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669097 6 Cl s 149 -0.388855 6 Cl s
151 0.345035 6 Cl s 148 -0.217269 6 Cl s
147 0.106205 6 Cl s 167 0.080956 6 Cl s
122 0.078388 5 C s 223 -0.067006 8 H s
130 0.060350 5 C s 182 0.057446 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.784965D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.436151 5 C s 97 -0.241727 4 O s
93 -0.226703 4 O s 187 -0.205293 7 Cl s
126 0.159425 5 C s 150 -0.152638 6 Cl s
188 -0.142429 7 Cl s 221 0.142987 8 H s
118 -0.134179 5 C s 220 0.120775 8 H s
Vector 22 Occ=2.000000D+00 E=-4.366485D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414415 2 C s 10 -0.318117 1 O s
68 -0.319213 3 O s 64 -0.259341 3 O s
6 -0.257809 1 O s 9 0.201242 1 O pz
67 -0.199630 3 O pz 5 0.151242 1 O pz
63 -0.149914 3 O pz 39 0.140046 2 C s
Vector 23 Occ=2.000000D+00 E=-3.950912D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253366 1 O pz 67 0.244030 3 O pz
10 -0.217233 1 O s 68 0.213340 3 O s
38 -0.202608 2 C pz 6 -0.189307 1 O s
64 0.186876 3 O s 5 0.180592 1 O pz
63 0.173973 3 O pz 13 0.163470 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865559D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237800 2 C py 8 0.216460 1 O py
66 0.216566 3 O py 12 0.170524 1 O py
70 0.171002 3 O py 33 0.169251 2 C py
4 0.146767 1 O py 62 0.146859 3 O py
41 0.117470 2 C py 36 0.087928 2 C px
Vector 25 Occ=2.000000D+00 E=-3.832931D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237187 2 C px 7 0.221161 1 O px
65 0.212517 3 O px 11 0.176151 1 O px
32 0.169261 2 C px 69 0.163432 3 O px
3 0.149853 1 O px 61 0.144656 3 O px
40 0.111960 2 C px 37 -0.097996 2 C py
Vector 26 Occ=2.000000D+00 E=-3.765966D-01
MO Center= 4.8D-01, -1.7D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.251865 4 O px 97 -0.225429 4 O s
125 -0.198966 5 C pz 90 0.177401 4 O px
93 -0.174249 4 O s 98 0.174555 4 O px
95 0.162305 4 O py 124 -0.151946 5 C py
121 -0.140784 5 C pz 221 -0.134875 8 H s
Vector 27 Occ=2.000000D+00 E=-3.483591D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.242123 7 Cl px 96 0.222675 4 O pz
123 -0.219212 5 C px 100 0.170777 4 O pz
95 0.167882 4 O py 189 -0.157462 7 Cl px
92 0.155494 4 O pz 119 -0.149624 5 C px
187 0.145223 7 Cl s 188 0.143858 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.215596D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236790 4 O py 96 -0.197817 4 O pz
99 0.192818 4 O py 124 0.168625 5 C py
100 -0.161551 4 O pz 91 0.160354 4 O py
94 -0.148174 4 O px 125 -0.139803 5 C pz
92 -0.133986 4 O pz 98 -0.121195 4 O px
Vector 29 Occ=2.000000D+00 E=-2.441563D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290058 1 O py 66 -0.290294 3 O py
12 0.237821 1 O py 70 -0.238328 3 O py
4 0.198362 1 O py 62 -0.198561 3 O py
7 0.104330 1 O px 65 -0.104420 3 O px
57 -0.092998 2 C dyz 11 0.085487 1 O px
Vector 30 Occ=2.000000D+00 E=-2.417733D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300226 1 O px 65 -0.285433 3 O px
11 0.244067 1 O px 69 -0.235873 3 O px
3 0.205552 1 O px 61 -0.194785 3 O px
66 0.124220 3 O py 8 -0.110425 1 O py
70 0.100653 3 O py 55 -0.097434 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.963171D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374716 7 Cl py 200 -0.309861 7 Cl pz
202 0.248334 7 Cl py 198 -0.232949 7 Cl px
190 -0.231362 7 Cl py 203 -0.205417 7 Cl pz
191 0.191289 7 Cl pz 196 0.173265 7 Cl py
201 -0.154051 7 Cl px 189 0.143861 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.923076D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.405714 7 Cl pz 199 0.274650 7 Cl py
203 0.265374 7 Cl pz 191 -0.253538 7 Cl pz
197 0.191423 7 Cl pz 202 0.189001 7 Cl py
190 -0.170010 7 Cl py 196 0.128110 7 Cl py
96 0.113803 4 O pz 198 -0.095871 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842787D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.295158 7 Cl px 199 0.273537 7 Cl py
94 0.222170 4 O px 98 0.209624 4 O px
96 -0.198904 4 O pz 189 -0.186687 7 Cl px
100 -0.180366 4 O pz 201 0.180774 7 Cl px
202 0.176925 7 Cl py 190 -0.170517 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.873923D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.406243 6 Cl px 164 0.320445 6 Cl px
162 -0.289450 6 Cl py 152 -0.257909 6 Cl px
165 -0.225290 6 Cl py 130 -0.207813 5 C s
158 0.192932 6 Cl px 153 0.183417 6 Cl py
223 0.178603 8 H s 159 -0.137122 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.631181D-02
MO Center= 2.9D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425573 6 Cl pz 166 0.321269 6 Cl pz
154 -0.268278 6 Cl pz 161 0.255350 6 Cl px
160 0.200418 6 Cl pz 164 0.195231 6 Cl px
152 -0.161898 6 Cl px 162 0.152212 6 Cl py
126 0.121055 5 C s 158 0.121148 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.454731D-02
MO Center= 2.3D-01, 3.5D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407987 6 Cl py 165 0.305145 6 Cl py
163 -0.265683 6 Cl pz 153 -0.257525 6 Cl py
161 0.206413 6 Cl px 166 -0.197041 6 Cl pz
159 0.192550 6 Cl py 154 0.167394 6 Cl pz
164 0.155796 6 Cl px 152 -0.130295 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.358178D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.389198 5 C py 129 -0.316551 5 C pz
124 0.251026 5 C py 127 -0.235820 5 C px
99 -0.211734 4 O py 125 -0.208927 5 C pz
103 -0.206235 4 O py 132 0.204865 5 C py
95 -0.188732 4 O py 133 -0.186874 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025597D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988645 2 C s 39 1.918170 2 C s
223 1.512029 8 H s 72 -1.309013 3 O s
14 -1.125344 1 O s 130 -1.079305 5 C s
44 -0.574827 2 C px 35 -0.385097 2 C s
75 0.374486 3 O pz 17 -0.330447 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.124654D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.436507 7 Cl s 223 -2.138731 8 H s
205 -1.434482 7 Cl px 130 -1.383211 5 C s
131 -1.143066 5 C px 133 1.038979 5 C pz
207 0.689456 7 Cl pz 126 -0.624185 5 C s
167 0.547888 6 Cl s 101 0.372307 4 O s
Vector 40 Occ=0.000000D+00 E= 1.300244D-01
MO Center= 9.8D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.517762 8 H s 130 -3.071739 5 C s
133 -1.669931 5 C pz 167 -1.277984 6 Cl s
132 -1.173514 5 C py 101 -0.995387 4 O s
222 0.682361 8 H s 43 -0.670523 2 C s
204 -0.618008 7 Cl s 39 -0.572941 2 C s
Vector 41 Occ=0.000000D+00 E= 1.554201D-01
MO Center= -1.4D+00, 5.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.270331 5 C s 101 1.158029 4 O s
223 1.030411 8 H s 46 0.930066 2 C pz
204 -0.920410 7 Cl s 14 0.882362 1 O s
72 -0.839821 3 O s 131 0.811072 5 C px
205 0.750183 7 Cl px 45 0.564392 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571877D-01
MO Center= -2.3D+00, 1.4D+00, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.352869 1 O s 72 -2.027318 3 O s
46 1.774278 2 C pz 223 1.210230 8 H s
130 -1.108050 5 C s 42 1.009350 2 C pz
45 -0.858903 2 C py 41 -0.599777 2 C py
167 -0.570461 6 Cl s 68 -0.424356 3 O s
Vector 43 Occ=0.000000D+00 E= 1.593817D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464529 3 O s 44 0.928033 2 C px
14 -0.905954 1 O s 46 -0.891653 2 C pz
40 0.708395 2 C px 223 -0.537017 8 H s
42 -0.482271 2 C pz 39 -0.393710 2 C s
15 -0.386019 1 O px 36 0.350307 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608659D-01
MO Center= -8.2D-01, 3.0D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.722887 5 C s 101 -1.471060 4 O s
204 1.404733 7 Cl s 131 -1.323452 5 C px
14 1.123798 1 O s 72 -0.993175 3 O s
46 0.942397 2 C pz 205 -0.858404 7 Cl px
132 -0.788997 5 C py 130 -0.746397 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674840D-01
MO Center= 3.9D-01, 1.7D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.855825 5 C s 223 -4.181352 8 H s
167 1.959179 6 Cl s 101 -1.406462 4 O s
204 -1.127979 7 Cl s 170 -1.031636 6 Cl pz
44 -1.012358 2 C px 205 0.612150 7 Cl px
131 0.587822 5 C px 43 -0.496785 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744971D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.421335 4 O s 126 -1.316043 5 C s
45 -1.175144 2 C py 132 0.719529 5 C py
46 -0.508004 2 C pz 205 0.465812 7 Cl px
167 -0.453403 6 Cl s 133 0.417784 5 C pz
207 -0.391088 7 Cl pz 170 0.377480 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788193D-01
MO Center= 1.3D+00, -4.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.892739 8 H s 130 1.773518 5 C s
72 -1.260168 3 O s 43 1.061079 2 C s
46 0.930291 2 C pz 39 0.869657 2 C s
101 -0.737908 4 O s 44 0.698712 2 C px
207 -0.690829 7 Cl pz 206 0.669540 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.966514D-01
MO Center= 7.8D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.487120 8 H s 130 2.451051 5 C s
43 1.892216 2 C s 44 1.596768 2 C px
206 -1.432978 7 Cl py 132 1.421417 5 C py
133 1.000742 5 C pz 167 -0.975198 6 Cl s
14 -0.855725 1 O s 207 -0.730673 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059424D-01
MO Center= 1.8D+00, -7.4D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.163768 8 H s 130 -4.147166 5 C s
131 1.417399 5 C px 43 -1.340299 2 C s
205 -1.336378 7 Cl px 101 1.270555 4 O s
207 -1.266602 7 Cl pz 167 -1.005027 6 Cl s
170 0.921051 6 Cl pz 44 -0.878016 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132342D-01
MO Center= 1.2D+00, -8.0D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.729089 5 C pz 204 1.174513 7 Cl s
207 -1.036482 7 Cl pz 39 -1.030083 2 C s
131 -0.887722 5 C px 206 0.815194 7 Cl py
132 -0.804063 5 C py 223 -0.797926 8 H s
72 0.615037 3 O s 188 0.517642 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252723D-01
MO Center= 1.2D-01, 1.3D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.597131 5 C px 170 -1.210782 6 Cl pz
130 1.163011 5 C s 44 1.058377 2 C px
204 -0.976113 7 Cl s 43 0.815664 2 C s
223 -0.786669 8 H s 126 -0.709100 5 C s
45 -0.571342 2 C py 101 0.571271 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316795D-01
MO Center= 1.9D-01, 3.9D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.100726 5 C s 204 -2.373550 7 Cl s
39 2.210150 2 C s 132 1.512708 5 C py
169 -1.117444 6 Cl py 205 1.088058 7 Cl px
222 -1.033920 8 H s 223 -0.999498 8 H s
168 -0.914978 6 Cl px 72 -0.833466 3 O s
Vector 53 Occ=0.000000D+00 E= 2.474035D-01
MO Center= -2.1D-02, -4.7D-01, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.252601 5 C s 204 -6.577460 7 Cl s
223 -3.496752 8 H s 131 3.218709 5 C px
133 -2.359201 5 C pz 205 1.863914 7 Cl px
206 1.634276 7 Cl py 167 1.232197 6 Cl s
188 1.144564 7 Cl s 169 -1.008478 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.484317D-01
MO Center= -1.3D+00, 7.4D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.252107 2 C s 130 3.582859 5 C s
204 -3.146949 7 Cl s 14 -2.895480 1 O s
72 -2.808416 3 O s 43 1.972218 2 C s
131 1.631931 5 C px 35 -1.621833 2 C s
75 1.478224 3 O pz 17 -1.289281 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524403D-01
MO Center= 2.6D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.745151 5 C s 223 -10.938241 8 H s
133 3.246827 5 C pz 39 -2.266949 2 C s
132 1.954816 5 C py 222 -1.930224 8 H s
167 1.755182 6 Cl s 14 1.355404 1 O s
126 -1.304420 5 C s 43 -1.046650 2 C s
Vector 56 Occ=0.000000D+00 E= 2.751607D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.717917 7 Cl s 130 -6.281713 5 C s
188 -3.255921 7 Cl s 205 -3.180960 7 Cl px
223 -3.084169 8 H s 131 -2.970806 5 C px
207 1.827509 7 Cl pz 133 1.503504 5 C pz
167 1.073963 6 Cl s 43 1.014054 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789490D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.864101 2 C s 223 -5.817959 8 H s
130 3.639594 5 C s 168 3.092448 6 Cl px
72 -2.413971 3 O s 14 -2.331657 1 O s
167 -2.058267 6 Cl s 151 1.872210 6 Cl s
44 1.843321 2 C px 204 1.757884 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.008088D-01
MO Center= -1.4D+00, 3.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.520222 7 Cl s 223 -4.538014 8 H s
39 2.952639 2 C s 126 2.212212 5 C s
133 2.181610 5 C pz 43 -2.095207 2 C s
131 -2.035728 5 C px 101 -1.820889 4 O s
205 -1.316422 7 Cl px 103 -1.308610 4 O py
Vector 59 Occ=0.000000D+00 E= 3.013929D-01
MO Center= -1.3D-01, 5.4D-02, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.176706 8 H s 130 -9.210618 5 C s
167 -5.966414 6 Cl s 151 2.984049 6 Cl s
39 -2.279736 2 C s 170 1.979537 6 Cl pz
43 -1.765628 2 C s 222 1.745281 8 H s
168 -1.466759 6 Cl px 72 1.437544 3 O s
Vector 60 Occ=0.000000D+00 E= 3.181217D-01
MO Center= -3.1D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.595559 5 C s 223 -4.693860 8 H s
204 -4.044705 7 Cl s 126 3.940614 5 C s
101 -3.876551 4 O s 132 1.945254 5 C py
103 -1.746326 4 O py 102 -1.674350 4 O px
43 1.608723 2 C s 131 1.411163 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297362D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.036411 5 C s 204 -4.752484 7 Cl s
167 3.123676 6 Cl s 223 -3.067266 8 H s
131 2.339410 5 C px 151 -2.293280 6 Cl s
170 -1.856491 6 Cl pz 133 -1.552688 5 C pz
43 1.525330 2 C s 205 1.365049 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428318D-01
MO Center= -1.7D+00, 5.1D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.405666 1 O s 223 3.288725 8 H s
72 -2.368359 3 O s 17 2.309047 1 O pz
42 2.249387 2 C pz 75 2.168567 3 O pz
204 -2.145034 7 Cl s 68 -1.300398 3 O s
43 -1.293643 2 C s 131 1.296943 5 C px
Vector 63 Occ=0.000000D+00 E= 3.641895D-01
MO Center= -5.8D-01, -5.5D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.598795 5 C s 72 -2.941072 3 O s
132 1.947607 5 C py 222 -1.945025 8 H s
42 1.827890 2 C pz 14 1.770762 1 O s
103 -1.757369 4 O py 17 1.613904 1 O pz
75 1.453353 3 O pz 130 1.120047 5 C s
Vector 64 Occ=0.000000D+00 E= 3.667453D-01
MO Center= -6.1D-01, 1.9D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.619642 8 H s 126 -3.209163 5 C s
133 -2.438537 5 C pz 130 -2.242059 5 C s
17 1.811603 1 O pz 42 1.584162 2 C pz
75 1.582071 3 O pz 72 -1.566170 3 O s
14 1.544689 1 O s 132 -1.545690 5 C py
Vector 65 Occ=0.000000D+00 E= 3.758983D-01
MO Center= -1.7D+00, 4.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.628494 3 O py 133 1.558340 5 C pz
45 -1.361478 2 C py 126 1.253295 5 C s
104 -1.203226 4 O pz 46 -1.177913 2 C pz
15 1.112993 1 O px 131 1.098063 5 C px
223 -1.046718 8 H s 101 0.936217 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777137D-01
MO Center= -1.6D+00, 5.1D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.912087 5 C s 223 -2.526084 8 H s
101 -1.939300 4 O s 73 -1.713971 3 O px
167 1.552009 6 Cl s 204 1.478053 7 Cl s
16 -1.319771 1 O py 44 1.217652 2 C px
130 1.187724 5 C s 45 1.119224 2 C py
Vector 67 Occ=0.000000D+00 E= 3.890998D-01
MO Center= -2.1D+00, 1.2D+00, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.455564 5 C s 204 -4.091005 7 Cl s
223 -4.008376 8 H s 39 -3.675465 2 C s
101 -2.258429 4 O s 167 2.192634 6 Cl s
126 1.775512 5 C s 44 1.687823 2 C px
133 -1.677461 5 C pz 131 1.607323 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930094D-01
MO Center= -7.7D-01, -3.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -6.101858 8 H s 130 6.038202 5 C s
101 -5.480837 4 O s 72 -4.314986 3 O s
167 3.333607 6 Cl s 126 3.029703 5 C s
14 2.691732 1 O s 39 2.562348 2 C s
46 1.938600 2 C pz 222 -1.819516 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964089D-01
MO Center= -1.7D+00, 7.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.960152 1 O s 72 -4.840163 3 O s
223 4.623386 8 H s 130 -3.473041 5 C s
167 -3.386962 6 Cl s 42 2.872046 2 C pz
46 2.569169 2 C pz 39 -2.404328 2 C s
101 2.351391 4 O s 126 -2.025406 5 C s
Vector 70 Occ=0.000000D+00 E= 4.324593D-01
MO Center= -4.2D-02, -1.4D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.528440 5 C px 204 -4.347703 7 Cl s
133 -3.352749 5 C pz 102 -2.259763 4 O px
72 -2.120832 3 O s 97 -2.083162 4 O s
223 2.035860 8 H s 104 1.733665 4 O pz
222 1.656500 8 H s 14 1.594862 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638862D-01
MO Center= -1.8D+00, 9.2D-01, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.408272 2 C s 14 -5.975596 1 O s
72 -5.949816 3 O s 43 4.663484 2 C s
204 -3.422087 7 Cl s 130 2.987065 5 C s
101 2.087790 4 O s 131 2.051090 5 C px
223 -1.514854 8 H s 126 -1.495423 5 C s
Vector 72 Occ=0.000000D+00 E= 4.699887D-01
MO Center= 9.0D-01, -1.2D+00, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.392966 5 C s 101 -7.773240 4 O s
130 3.780394 5 C s 223 -2.587405 8 H s
39 2.328280 2 C s 128 -2.304866 5 C py
204 2.279883 7 Cl s 103 -2.208910 4 O py
131 -2.168718 5 C px 133 1.960627 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.213715D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.863327 5 C s 201 2.709448 7 Cl px
130 -2.648282 5 C s 188 -2.417565 7 Cl s
101 1.773132 4 O s 223 1.716800 8 H s
203 -1.519800 7 Cl pz 205 -1.336056 7 Cl px
127 1.321718 5 C px 131 1.069893 5 C px
Vector 74 Occ=0.000000D+00 E= 5.399329D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.832074 2 C s 101 0.779850 4 O s
131 0.708417 5 C px 126 -0.626129 5 C s
204 -0.535253 7 Cl s 215 -0.531393 7 Cl dxy
202 -0.514942 7 Cl py 201 0.499201 7 Cl px
206 0.482193 7 Cl py 214 0.446138 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.673392D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.253821 8 H s 126 -3.190460 5 C s
151 -1.659800 6 Cl s 101 -1.641427 4 O s
122 1.498463 5 C s 128 -1.344388 5 C py
127 -1.117196 5 C px 97 -0.998230 4 O s
221 -1.003159 8 H s 166 0.852633 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 5.763244D-01
MO Center= 1.6D+00, -7.1D-01, -9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.338723 5 C s 39 -2.644425 2 C s
101 -2.377808 4 O s 130 -2.042369 5 C s
204 1.264126 7 Cl s 202 -1.193860 7 Cl py
127 -1.090678 5 C px 122 -0.988715 5 C s
132 -0.914762 5 C py 14 0.902285 1 O s
Vector 77 Occ=0.000000D+00 E= 5.848586D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.301542 7 Cl py 203 -1.243746 7 Cl pz
201 -0.957551 7 Cl px 207 0.813088 7 Cl pz
206 -0.744560 7 Cl py 199 -0.669922 7 Cl py
200 0.621208 7 Cl pz 205 0.580006 7 Cl px
14 -0.467294 1 O s 198 0.438258 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.877837D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.705391 5 C py 222 -0.665665 8 H s
219 0.649745 7 Cl dzz 130 0.556313 5 C s
217 -0.551625 7 Cl dyy 206 -0.548469 7 Cl py
216 0.546916 7 Cl dxz 202 0.515159 7 Cl py
126 -0.457065 5 C s 39 0.432207 2 C s
Vector 79 Occ=0.000000D+00 E= 5.988774D-01
MO Center= 2.3D-01, 1.7D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.401011 2 C s 126 -4.356272 5 C s
130 3.533480 5 C s 151 2.261130 6 Cl s
35 -2.166428 2 C s 223 -2.073015 8 H s
72 -1.993226 3 O s 122 1.822627 5 C s
14 -1.758473 1 O s 132 1.300616 5 C py
Vector 80 Occ=0.000000D+00 E= 6.153427D-01
MO Center= 1.6D-01, -9.4D-02, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.020307 5 C s 223 -7.611810 8 H s
126 -6.182604 5 C s 39 -4.912141 2 C s
222 -2.601073 8 H s 122 2.515506 5 C s
133 2.229791 5 C pz 72 1.901813 3 O s
35 1.839609 2 C s 167 1.639686 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.254057D-01
MO Center= 4.7D-01, 2.0D-01, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.509909 5 C s 223 -1.821565 8 H s
204 -1.708965 7 Cl s 101 -1.489150 4 O s
166 1.226277 6 Cl pz 170 -0.930991 6 Cl pz
126 -0.916502 5 C s 165 0.837345 6 Cl py
203 -0.803095 7 Cl pz 169 -0.737448 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.336921D-01
MO Center= 1.3D+00, -7.2D-01, -9.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.698286 5 C s 204 -3.668264 7 Cl s
126 3.429110 5 C s 101 -3.083667 4 O s
223 -2.996064 8 H s 188 2.234695 7 Cl s
39 1.730242 2 C s 43 1.548509 2 C s
131 1.458369 5 C px 14 -1.356977 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380186D-01
MO Center= 6.7D-01, -4.1D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.367557 5 C s 223 4.646357 8 H s
130 -3.143032 5 C s 122 -2.711539 5 C s
204 -2.239006 7 Cl s 188 1.920446 7 Cl s
133 -1.810415 5 C pz 43 -1.782892 2 C s
140 -1.491584 5 C dxx 143 -1.484127 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612336D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.063022 5 C s 166 -1.603300 6 Cl pz
222 -1.595445 8 H s 72 1.529838 3 O s
188 1.478316 7 Cl s 41 1.457443 2 C py
223 -1.440302 8 H s 14 -1.130349 1 O s
126 0.863208 5 C s 129 0.858507 5 C pz
Vector 85 Occ=0.000000D+00 E= 6.723859D-01
MO Center= 8.9D-01, -1.1D-02, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.816558 7 Cl s 204 -5.554475 7 Cl s
130 4.235223 5 C s 187 -2.137154 7 Cl s
39 -1.785855 2 C s 131 1.764522 5 C px
43 1.512259 2 C s 164 -1.496844 6 Cl px
168 1.433616 6 Cl px 205 1.425821 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880835D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.861933 2 C s 188 2.699731 7 Cl s
14 -2.425302 1 O s 204 -2.124242 7 Cl s
126 -1.932813 5 C s 35 -1.768593 2 C s
42 -1.388149 2 C pz 165 1.185882 6 Cl py
56 -1.066266 2 C dyy 130 0.953428 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958635D-01
MO Center= -1.2D-01, 2.8D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.021279 2 C s 188 3.092634 7 Cl s
223 3.041964 8 H s 35 -3.012801 2 C s
204 -2.010791 7 Cl s 14 -1.863473 1 O s
53 -1.701693 2 C dxx 72 -1.647400 3 O s
56 -1.511908 2 C dyy 130 -1.490897 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034117D-01
MO Center= -1.0D+00, 9.2D-01, 9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.840648 2 C s 14 -3.092923 1 O s
35 -2.465230 2 C s 223 1.549693 8 H s
53 -1.493197 2 C dxx 41 1.285010 2 C py
58 -1.290465 2 C dzz 204 -1.222165 7 Cl s
17 -1.208729 1 O pz 72 -1.148187 3 O s
Vector 89 Occ=0.000000D+00 E= 7.049576D-01
MO Center= -9.3D-01, 5.1D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.187597 2 C s 126 -8.306200 5 C s
72 -4.108480 3 O s 35 -3.368710 2 C s
188 2.831084 7 Cl s 14 -2.536420 1 O s
122 2.483404 5 C s 222 2.352415 8 H s
43 2.211754 2 C s 130 2.137688 5 C s
Vector 90 Occ=0.000000D+00 E= 7.134694D-01
MO Center= -3.4D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.162152 2 C pz 72 -4.522781 3 O s
14 3.378540 1 O s 68 -3.366985 3 O s
10 2.979490 1 O s 39 2.968883 2 C s
130 2.506826 5 C s 151 -2.422636 6 Cl s
75 1.692225 3 O pz 223 -1.684650 8 H s
Vector 91 Occ=0.000000D+00 E= 7.251785D-01
MO Center= 1.5D-01, -2.8D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.212365 2 C s 126 8.856754 5 C s
188 -7.663266 7 Cl s 204 6.950144 7 Cl s
223 -3.872209 8 H s 72 -3.447874 3 O s
35 -3.211940 2 C s 122 -2.705682 5 C s
187 2.705979 7 Cl s 131 -2.269245 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361407D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.242038 2 C s 35 -2.427358 2 C s
130 2.019742 5 C s 126 -2.005654 5 C s
58 -1.557906 2 C dzz 53 -1.456098 2 C dxx
223 -1.269347 8 H s 14 -1.223987 1 O s
40 1.207395 2 C px 151 -1.159383 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.539501D-01
MO Center= -1.0D+00, 7.6D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.701302 8 H s 151 3.198899 6 Cl s
126 2.419971 5 C s 130 -2.408392 5 C s
167 -2.387796 6 Cl s 39 -2.307202 2 C s
188 1.421207 7 Cl s 14 1.380199 1 O s
150 -1.145813 6 Cl s 180 -0.870657 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.673940D-01
MO Center= -2.0D-01, 2.6D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.872191 6 Cl s 223 7.584556 8 H s
130 -7.010044 5 C s 167 -5.177784 6 Cl s
42 -4.644881 2 C pz 72 3.968939 3 O s
126 -3.614377 5 C s 68 2.915634 3 O s
150 -2.909857 6 Cl s 10 -2.482911 1 O s
Vector 95 Occ=0.000000D+00 E= 7.830939D-01
MO Center= 8.4D-01, -8.0D-01, -8.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.873211 8 H s 42 -3.399247 2 C pz
14 -3.037497 1 O s 204 -2.933133 7 Cl s
188 2.612233 7 Cl s 68 2.213893 3 O s
72 1.976417 3 O s 151 -1.966902 6 Cl s
10 -1.772997 1 O s 129 -1.767973 5 C pz
Vector 96 Occ=0.000000D+00 E= 7.848664D-01
MO Center= -1.2D+00, 7.5D-01, 8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.382428 2 C pz 14 7.666728 1 O s
72 -5.576818 3 O s 223 5.446939 8 H s
10 4.752758 1 O s 151 4.445188 6 Cl s
68 -4.348945 3 O s 39 -3.456824 2 C s
167 -3.423028 6 Cl s 130 -3.052320 5 C s
Vector 97 Occ=0.000000D+00 E= 8.179800D-01
MO Center= 2.6D-01, -6.4D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.679449 5 C s 101 -4.445407 4 O s
130 4.310403 5 C s 222 -3.804144 8 H s
223 -3.538343 8 H s 127 -3.148462 5 C px
42 -3.054010 2 C pz 14 -2.546362 1 O s
72 2.287516 3 O s 97 -2.186148 4 O s
Vector 98 Occ=0.000000D+00 E= 8.559818D-01
MO Center= 1.7D+00, -7.8D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.997928 7 Cl s 130 3.610813 5 C s
204 -2.506279 7 Cl s 151 -2.352167 6 Cl s
187 -2.016160 7 Cl s 97 1.802190 4 O s
223 -1.554302 8 H s 217 -1.391403 7 Cl dyy
201 -1.309776 7 Cl px 205 1.240182 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.581495D-01
MO Center= 1.0D+00, -1.0D+00, -9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.057074 5 C s 10 0.826075 1 O s
42 0.770403 2 C pz 223 -0.756565 8 H s
128 0.744237 5 C py 129 -0.732716 5 C pz
72 -0.695241 3 O s 143 -0.614068 5 C dyy
127 -0.522822 5 C px 145 0.499820 5 C dzz
Vector 100 Occ=0.000000D+00 E= 8.765831D-01
MO Center= 1.2D+00, -7.3D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.943979 4 O s 129 2.851479 5 C pz
128 2.726096 5 C py 188 -2.626510 7 Cl s
151 -2.487661 6 Cl s 130 -2.427641 5 C s
126 -2.368347 5 C s 204 2.211538 7 Cl s
221 -1.892234 8 H s 97 1.163895 4 O s
Vector 101 Occ=0.000000D+00 E= 9.660520D-01
MO Center= -2.1D+00, 1.2D+00, 9.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.132281 2 C pz 72 -3.895930 3 O s
14 3.417339 1 O s 222 2.670790 8 H s
68 -2.635658 3 O s 71 1.847606 3 O pz
129 -1.599973 5 C pz 188 -1.577347 7 Cl s
10 1.436666 1 O s 151 -1.322874 6 Cl s
Vector 102 Occ=0.000000D+00 E= 9.675814D-01
MO Center= -8.7D-01, 7.4D-01, 9.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.724522 1 O s 222 -3.310643 8 H s
14 2.230205 1 O s 188 2.186746 7 Cl s
42 2.153712 2 C pz 13 2.066360 1 O pz
129 1.968367 5 C pz 35 -1.900641 2 C s
58 -1.876495 2 C dzz 223 1.517387 8 H s
Vector 103 Occ=0.000000D+00 E= 9.736631D-01
MO Center= 3.2D-01, -8.2D-02, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.228292 6 Cl s 222 -6.217319 8 H s
129 3.500959 5 C pz 68 -3.248066 3 O s
188 3.210483 7 Cl s 128 2.665429 5 C py
101 2.630986 4 O s 150 -2.436649 6 Cl s
126 2.194373 5 C s 58 2.009614 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.977136D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.874100 5 C dxy 142 -0.834917 5 C dxz
140 -0.721898 5 C dxx 144 -0.695280 5 C dyz
215 0.556398 7 Cl dxy 143 0.543304 5 C dyy
99 0.432457 4 O py 218 -0.428312 7 Cl dyz
202 -0.408394 7 Cl py 214 -0.400131 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030823D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.366618 2 C s 10 -5.591137 1 O s
68 -5.589733 3 O s 58 4.481326 2 C dzz
13 -3.954054 1 O pz 71 3.851092 3 O pz
72 -2.939447 3 O s 35 2.886265 2 C s
14 -2.648815 1 O s 151 -2.155555 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065913D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.165422 2 C dyz 12 1.440399 1 O py
70 -1.398163 3 O py 55 0.950744 2 C dxz
54 -0.770717 2 C dxy 126 0.769254 5 C s
11 0.742616 1 O px 58 0.739792 2 C dzz
69 -0.702837 3 O px 204 -0.642572 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099816D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.636711 2 C pz 72 -2.340314 3 O s
55 -2.211732 2 C dxz 14 2.090467 1 O s
11 -1.591906 1 O px 97 -1.547656 4 O s
57 1.302886 2 C dyz 222 1.239552 8 H s
69 1.165443 3 O px 68 -1.134235 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129283D+00
MO Center= -1.6D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.940976 4 O s 126 -5.235538 5 C s
128 3.310345 5 C py 130 -3.260229 5 C s
127 2.731067 5 C px 99 2.642063 4 O py
129 1.934923 5 C pz 223 1.889488 8 H s
98 1.752214 4 O px 97 1.726285 4 O s
Vector 109 Occ=0.000000D+00 E= 1.136608D+00
MO Center= -2.4D+00, 1.2D+00, 6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.322192 3 O s 10 5.087174 1 O s
14 -3.689438 1 O s 97 -2.710105 4 O s
43 2.696498 2 C s 72 -2.436957 3 O s
222 2.006353 8 H s 6 -1.649944 1 O s
64 -1.504383 3 O s 128 -1.421613 5 C py
Vector 110 Occ=0.000000D+00 E= 1.141741D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.567486 3 O s 10 2.320160 1 O s
101 2.176615 4 O s 72 -2.063904 3 O s
128 1.234021 5 C py 43 1.218362 2 C s
127 0.951620 5 C px 97 0.909549 4 O s
222 -0.909577 8 H s 64 -0.836121 3 O s
Vector 111 Occ=0.000000D+00 E= 1.146003D+00
MO Center= -2.9D-01, -5.0D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.497551 4 O s 126 5.296068 5 C s
222 -5.171429 8 H s 130 4.558428 5 C s
223 -3.922383 8 H s 151 2.903598 6 Cl s
129 2.523874 5 C pz 101 -2.346856 4 O s
128 2.356299 5 C py 10 2.292526 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166339D+00
MO Center= -7.9D-01, -2.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.880442 5 C s 130 -2.300391 5 C s
188 -2.226371 7 Cl s 97 -1.826882 4 O s
10 -1.735501 1 O s 223 1.707853 8 H s
14 1.671211 1 O s 98 -1.439667 4 O px
72 -1.162370 3 O s 144 1.003890 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171324D+00
MO Center= 2.8D-01, -3.6D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.196255 5 C s 188 -6.646591 7 Cl s
222 -3.260052 8 H s 130 -3.211896 5 C s
127 2.724585 5 C px 128 2.726676 5 C py
122 -2.450007 5 C s 97 2.274941 4 O s
187 2.262701 7 Cl s 151 2.231076 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182892D+00
MO Center= -3.7D-01, -8.1D-01, -7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.454466 5 C s 223 -2.653218 8 H s
10 2.561004 1 O s 99 1.541876 4 O py
188 1.519573 7 Cl s 97 1.441671 4 O s
14 -1.293040 1 O s 43 1.278922 2 C s
103 -1.010477 4 O py 222 -0.956558 8 H s
Vector 115 Occ=0.000000D+00 E= 1.228079D+00
MO Center= -8.0D-01, -7.0D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.721288 7 Cl s 131 -1.973772 5 C px
133 1.745862 5 C pz 151 1.746159 6 Cl s
221 -1.611659 8 H s 144 1.533094 5 C dyz
98 -1.485621 4 O px 68 1.422883 3 O s
14 1.307428 1 O s 104 -1.293467 4 O pz
Vector 116 Occ=0.000000D+00 E= 1.232793D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.500322 5 C s 12 -1.284881 1 O py
70 -1.276084 3 O py 74 1.028960 3 O py
16 1.019095 1 O py 45 -1.012446 2 C py
97 1.002148 4 O s 204 -0.846826 7 Cl s
223 -0.771826 8 H s 69 -0.671425 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238256D+00
MO Center= -1.6D+00, 2.9D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.461496 1 O s 68 -2.254210 3 O s
14 -2.172762 1 O s 72 2.047359 3 O s
126 -1.710074 5 C s 204 1.569571 7 Cl s
46 -1.414256 2 C pz 131 -1.407938 5 C px
133 1.270565 5 C pz 98 -1.131130 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250217D+00
MO Center= 5.1D-01, -1.2D+00, -9.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.935142 5 C px 98 0.915091 4 O px
223 -0.903108 8 H s 145 -0.891918 5 C dzz
130 0.845827 5 C s 228 -0.753103 8 H py
68 0.747159 3 O s 102 -0.723106 4 O px
142 -0.652713 5 C dxz 167 0.654054 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286841D+00
MO Center= -1.6D+00, 7.6D-01, 6.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.451350 5 C s 97 5.190080 4 O s
130 2.830125 5 C s 39 2.546019 2 C s
72 -2.317027 3 O s 14 -2.181723 1 O s
43 2.128932 2 C s 10 2.077392 1 O s
68 1.880538 3 O s 204 -1.732792 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297260D+00
MO Center= 3.6D-02, -8.6D-01, -7.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.735363 4 O s 126 -7.884631 5 C s
128 3.409094 5 C py 127 2.467741 5 C px
129 2.219316 5 C pz 93 -2.118596 4 O s
151 -1.853810 6 Cl s 99 1.625427 4 O py
223 -1.575484 8 H s 14 1.494249 1 O s
Vector 121 Occ=0.000000D+00 E= 1.420882D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.314364 5 C s 129 -3.620502 5 C pz
222 3.253972 8 H s 151 -3.207928 6 Cl s
221 2.849488 8 H s 188 -2.573045 7 Cl s
145 -2.239318 5 C dzz 101 -2.219553 4 O s
128 -2.166174 5 C py 144 -1.620978 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511313D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.225500 2 C pz 10 14.858768 1 O s
68 -14.731060 3 O s 72 -7.253466 3 O s
14 7.033000 1 O s 13 4.138898 1 O pz
71 3.941492 3 O pz 40 -3.434432 2 C px
41 -3.159995 2 C py 6 -2.956741 1 O s
Vector 123 Occ=0.000000D+00 E= 1.530472D+00
MO Center= 4.4D-01, -9.8D-01, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.336069 5 C s 122 -4.453744 5 C s
145 -3.522866 5 C dzz 10 -3.405271 1 O s
42 -3.133230 2 C pz 140 -2.963383 5 C dxx
143 -2.778666 5 C dyy 68 2.650015 3 O s
39 -2.591604 2 C s 101 -2.388485 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543041D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.815385 2 C s 25 1.107227 1 O dxy
10 1.026902 1 O s 83 -1.023025 3 O dxy
42 0.814717 2 C pz 72 -0.705303 3 O s
35 -0.650821 2 C s 68 -0.604358 3 O s
58 -0.567260 2 C dzz 151 -0.544052 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548749D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.066352 5 C s 222 -1.257579 8 H s
10 1.207453 1 O s 42 1.200831 2 C pz
68 -1.135146 3 O s 122 -1.102869 5 C s
140 -0.853552 5 C dxx 151 0.787928 6 Cl s
145 -0.737865 5 C dzz 24 -0.666315 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559499D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.293215 2 C s 35 -8.192084 2 C s
58 -6.730409 2 C dzz 53 -5.949460 2 C dxx
56 -5.937373 2 C dyy 14 -5.572261 1 O s
72 -4.391424 3 O s 68 3.114820 3 O s
17 -1.990493 1 O pz 75 1.655633 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614541D+00
MO Center= 1.1D+00, -9.4D-01, -8.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.496281 5 C s 122 -4.914958 5 C s
143 -4.718909 5 C dyy 140 -4.397864 5 C dxx
145 -3.973137 5 C dzz 97 2.693252 4 O s
130 -2.628955 5 C s 222 -2.311071 8 H s
188 2.283219 7 Cl s 223 2.037952 8 H s
Vector 128 Occ=0.000000D+00 E= 1.681676D+00
MO Center= 7.3D-01, -7.6D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.345262 6 Cl s 221 3.679999 8 H s
144 -3.368757 5 C dyz 223 3.129001 8 H s
130 -2.448676 5 C s 229 -2.274815 8 H pz
39 -2.141673 2 C s 122 -2.140942 5 C s
222 1.835000 8 H s 167 -1.712879 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.756632D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942277 4 O dxy 116 0.747881 4 O dzz
115 -0.687118 4 O dyz 141 -0.624949 5 C dxy
111 -0.492768 4 O dxx 145 -0.486693 5 C dzz
144 0.443336 5 C dyz 140 0.391547 5 C dxx
228 -0.388743 8 H py 130 0.342675 5 C s
Vector 130 Occ=0.000000D+00 E= 1.788021D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.870456 3 O dxy 25 0.844844 1 O dxy
188 -0.672744 7 Cl s 54 -0.604033 2 C dxy
27 -0.492475 1 O dyy 85 -0.480672 3 O dyy
24 0.443084 1 O dxx 82 0.431883 3 O dxx
26 0.391488 1 O dxz 84 0.362130 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793598D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.870703 6 Cl s 188 1.460522 7 Cl s
39 -1.130270 2 C s 83 -0.907025 3 O dxy
25 -0.901181 1 O dxy 54 0.694205 2 C dxy
167 -0.602409 6 Cl s 56 0.577075 2 C dyy
180 -0.510547 6 Cl dyy 182 -0.507908 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.821629D+00
MO Center= 1.3D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.317931 7 Cl s 204 -4.747622 7 Cl s
219 -3.205968 7 Cl dzz 217 -3.126007 7 Cl dyy
126 -3.007230 5 C s 214 -2.964586 7 Cl dxx
130 2.573705 5 C s 221 1.782591 8 H s
222 1.738789 8 H s 131 1.594933 5 C px
Vector 133 Occ=0.000000D+00 E= 1.918587D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.087176 7 Cl s 204 -4.357878 7 Cl s
214 -3.915790 7 Cl dxx 217 -3.605343 7 Cl dyy
219 -3.594534 7 Cl dzz 126 -3.022103 5 C s
151 -2.021975 6 Cl s 122 1.725791 5 C s
97 -1.680118 4 O s 130 1.669234 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989022D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.189841 6 Cl s 182 -3.318698 6 Cl dzz
180 -3.298912 6 Cl dyy 177 -3.276114 6 Cl dxx
167 -2.239400 6 Cl s 58 2.155850 2 C dzz
222 -2.031589 8 H s 223 2.023199 8 H s
130 -1.572100 5 C s 188 1.569472 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032437D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.169137 1 O dyz 86 -1.162741 3 O dyz
41 -0.577314 2 C py 12 0.512074 1 O py
70 0.513235 3 O py 84 -0.422403 3 O dxz
25 -0.419980 1 O dxy 26 0.395552 1 O dxz
37 -0.379210 2 C py 87 -0.376965 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037903D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.291889 6 Cl s 177 -3.058089 6 Cl dxx
182 -3.065492 6 Cl dzz 180 -3.048812 6 Cl dyy
223 2.684384 8 H s 58 -2.328917 2 C dzz
167 -2.234262 6 Cl s 10 2.013122 1 O s
130 -1.874596 5 C s 68 1.637368 3 O s
Vector 137 Occ=0.000000D+00 E= 2.058400D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.722771 6 Cl s 113 -1.134368 4 O dxz
114 1.063206 4 O dyy 142 -1.059118 5 C dxz
143 1.026625 5 C dyy 39 -0.975313 2 C s
99 0.840309 4 O py 100 -0.702211 4 O pz
145 -0.604058 5 C dzz 111 -0.580118 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.281864D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.100015 5 C dyz 221 -3.088022 8 H s
151 1.894976 6 Cl s 145 1.813918 5 C dzz
130 -1.771128 5 C s 188 1.588755 7 Cl s
223 1.468262 8 H s 143 1.299348 5 C dyy
115 1.278500 4 O dyz 122 1.216347 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366444D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.899783 2 C dzz 68 -9.565266 3 O s
10 -9.515446 1 O s 35 7.643032 2 C s
13 -4.487483 1 O pz 55 -4.450540 2 C dxz
71 4.308842 3 O pz 57 -4.026040 2 C dyz
39 2.121071 2 C s 69 -1.712948 3 O px
Vector 140 Occ=0.000000D+00 E= 2.382762D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.451111 7 Cl py 196 1.350417 7 Cl py
200 1.223626 7 Cl pz 197 -1.138317 7 Cl pz
198 0.897031 7 Cl px 202 0.844226 7 Cl py
195 -0.835739 7 Cl px 203 -0.715684 7 Cl pz
58 -0.711480 2 C dzz 68 0.653673 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450295D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.648860 7 Cl pz 221 -1.635248 8 H s
197 -1.422112 7 Cl pz 199 1.098776 7 Cl py
196 -1.015436 7 Cl py 203 -0.929323 7 Cl pz
144 0.810699 5 C dyz 141 -0.775607 5 C dxy
202 -0.767626 7 Cl py 145 0.668677 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482301D+00
MO Center= -1.1D+00, 7.4D-01, 6.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.414211 2 C dyz 70 -1.432455 3 O py
86 1.402123 3 O dyz 28 1.363271 1 O dyz
42 1.325808 2 C pz 12 1.265595 1 O py
55 -1.246061 2 C dxz 97 -1.182393 4 O s
10 0.998189 1 O s 68 -0.915577 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484379D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.465511 2 C dxz 42 -1.664118 2 C pz
57 1.559112 2 C dyz 11 1.517258 1 O px
26 1.509170 1 O dxz 69 -1.361525 3 O px
58 1.342391 2 C dzz 84 1.302238 3 O dxz
10 -1.215178 1 O s 54 -1.193339 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.492729D+00
MO Center= 1.2D+00, -5.0D-01, -8.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.194792 4 O s 57 1.851005 2 C dyz
122 -1.000109 5 C s 212 -0.977883 7 Cl dyz
130 0.948806 5 C s 198 0.899203 7 Cl px
127 0.718864 5 C px 195 -0.714062 7 Cl px
86 0.700239 3 O dyz 223 -0.702885 8 H s
Vector 145 Occ=0.000000D+00 E= 2.501612D+00
MO Center= -3.3D-02, 4.0D-01, 8.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.931989 2 C dxz 42 -1.474935 2 C pz
57 -1.421189 2 C dyz 68 1.356048 3 O s
162 1.351214 6 Cl py 10 -1.321198 1 O s
159 -1.258165 6 Cl py 165 -0.840754 6 Cl py
26 0.833435 1 O dxz 11 0.824453 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503588D+00
MO Center= 2.1D+00, -6.3D-01, -1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.828549 7 Cl dyy 213 -0.730928 7 Cl dzz
162 0.591741 6 Cl py 159 -0.554796 6 Cl py
217 -0.537273 7 Cl dyy 210 -0.511311 7 Cl dxz
97 0.504846 4 O s 219 0.488965 7 Cl dzz
57 0.472376 2 C dyz 145 -0.387064 5 C dzz
Vector 147 Occ=0.000000D+00 E= 2.521390D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.079985 4 O s 122 -1.306497 5 C s
126 1.231254 5 C s 144 -1.147256 5 C dyz
198 -1.130678 7 Cl px 98 0.970705 4 O px
195 0.951252 7 Cl px 145 -0.944481 5 C dzz
212 -0.900239 7 Cl dyz 143 -0.886695 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536282D+00
MO Center= 4.2D-01, 1.9D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.155240 8 H s 130 2.140375 5 C s
161 1.452601 6 Cl px 97 -1.389993 4 O s
158 -1.313485 6 Cl px 58 1.069125 2 C dzz
55 -1.034260 2 C dxz 163 0.995969 6 Cl pz
164 -0.984297 6 Cl px 160 -0.923976 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.565526D+00
MO Center= 1.0D+00, -9.4D-01, -9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.216123 4 O s 126 -3.948928 5 C s
101 1.697978 4 O s 99 1.665932 4 O py
221 -1.514332 8 H s 128 1.425817 5 C py
100 1.188419 4 O pz 115 1.137874 4 O dyz
124 1.125035 5 C py 112 1.097237 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593292D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.998856 7 Cl dxy 215 -0.797467 7 Cl dxy
212 -0.728189 7 Cl dyz 208 -0.690400 7 Cl dxx
218 0.583354 7 Cl dyz 214 0.573568 7 Cl dxx
210 -0.543235 7 Cl dxz 213 0.483527 7 Cl dzz
216 0.438831 7 Cl dxz 219 -0.360802 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606629D+00
MO Center= 3.6D-01, 2.9D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.027160 6 Cl dxy 174 -0.661382 6 Cl dyy
178 -0.658779 6 Cl dxy 175 0.633139 6 Cl dyz
55 0.608957 2 C dxz 171 0.586129 6 Cl dxx
204 0.472194 7 Cl s 177 -0.443819 6 Cl dxx
222 -0.424256 8 H s 173 0.402408 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622356D+00
MO Center= -3.4D-01, 1.6D-01, 6.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.120400 4 O s 151 2.135331 6 Cl s
68 -1.954240 3 O s 58 -1.517480 2 C dzz
222 -1.378960 8 H s 128 1.206765 5 C py
163 1.193447 6 Cl pz 99 1.166416 4 O py
129 1.139061 5 C pz 101 1.111515 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633217D+00
MO Center= 5.4D-02, 2.4D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.560068 8 H s 39 1.457630 2 C s
58 -1.139946 2 C dzz 151 -1.026682 6 Cl s
97 -1.016098 4 O s 163 -0.803250 6 Cl pz
166 0.728031 6 Cl pz 129 -0.706135 5 C pz
160 0.700314 6 Cl pz 180 0.703125 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651996D+00
MO Center= 8.6D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.622544 1 O s 173 1.239729 6 Cl dxz
42 1.231173 2 C pz 68 -1.193291 3 O s
172 -1.039871 6 Cl dxy 179 -0.836789 6 Cl dxz
13 0.810379 1 O pz 14 0.809448 1 O s
39 0.774514 2 C s 178 0.710633 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662850D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.709970 2 C s 10 -2.692926 1 O s
58 -2.293638 2 C dzz 14 -1.600938 1 O s
13 -1.417733 1 O pz 6 1.252814 1 O s
55 1.243456 2 C dxz 42 -1.041104 2 C pz
27 0.978945 1 O dyy 64 0.973932 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680667D+00
MO Center= -1.1D-01, 4.0D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.732626 3 O s 42 -1.893953 2 C pz
10 -1.670558 1 O s 71 -1.389921 3 O pz
72 1.341146 3 O s 97 1.322681 4 O s
172 -0.896411 6 Cl dxy 14 -0.880330 1 O s
38 -0.867958 2 C pz 173 -0.792760 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.708554D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.864745 4 O s 188 -3.595921 7 Cl s
122 -2.365934 5 C s 127 1.999174 5 C px
128 1.981632 5 C py 99 1.914203 4 O py
98 1.759185 4 O px 222 -1.419318 8 H s
221 1.393540 8 H s 101 1.364579 4 O s
Vector 158 Occ=0.000000D+00 E= 2.751870D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.386744 1 O s 68 -8.308656 3 O s
42 7.849661 2 C pz 72 -4.362077 3 O s
14 4.329380 1 O s 13 3.559639 1 O pz
71 3.364941 3 O pz 38 3.034089 2 C pz
40 -1.796069 2 C px 41 -1.623253 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813185D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.619969 4 O s 188 3.123923 7 Cl s
126 -2.493250 5 C s 98 1.521962 4 O px
144 -1.443920 5 C dyz 129 1.317148 5 C pz
99 1.114317 4 O py 128 1.108743 5 C py
204 -1.086215 7 Cl s 219 -1.061016 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829054D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.269309 5 C py 68 -1.214874 3 O s
42 1.151290 2 C pz 10 0.976050 1 O s
125 -0.931377 5 C pz 120 -0.883658 5 C py
121 0.722852 5 C pz 129 0.717556 5 C pz
14 0.709305 1 O s 72 -0.644483 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872483D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.704928 2 C py 33 -1.132408 2 C py
41 -0.816811 2 C py 36 0.770448 2 C px
188 0.679915 7 Cl s 32 -0.506760 2 C px
38 0.485157 2 C pz 97 0.445433 4 O s
28 -0.429649 1 O dyz 42 -0.413350 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886332D+00
MO Center= 4.8D-01, -6.0D-02, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.131664 4 O s 222 -2.680043 8 H s
151 2.209689 6 Cl s 188 2.103460 7 Cl s
129 1.792498 5 C pz 122 -1.717107 5 C s
128 1.577561 5 C py 98 1.284952 4 O px
144 -1.248670 5 C dyz 99 1.047786 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950112D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.716988 2 C px 32 -1.091898 2 C px
58 -1.082473 2 C dzz 188 -1.074891 7 Cl s
35 -1.036947 2 C s 40 -0.997146 2 C px
223 -0.970566 8 H s 68 0.915107 3 O s
10 0.872597 1 O s 97 -0.787609 4 O s
Vector 164 Occ=0.000000D+00 E= 3.062870D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.874031 4 O s 130 5.104836 5 C s
221 4.865406 8 H s 223 -3.706276 8 H s
101 -3.132521 4 O s 122 -3.041121 5 C s
140 -2.073969 5 C dxx 145 -1.621565 5 C dzz
188 1.564256 7 Cl s 229 -1.545721 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147589D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.852029 3 O s 10 4.472743 1 O s
72 -2.672620 3 O s 14 -2.629719 1 O s
43 2.137923 2 C s 87 -2.037842 3 O dzz
29 -1.914294 1 O dzz 82 -1.878068 3 O dxx
85 -1.845262 3 O dyy 39 1.814051 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176742D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.549506 4 O s 101 -2.772756 4 O s
114 -2.335468 4 O dyy 116 -2.259453 4 O dzz
111 -2.134178 4 O dxx 221 -1.886767 8 H s
93 -1.335388 4 O s 123 -1.234035 5 C px
141 1.234777 5 C dxy 122 1.195642 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221486D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.985302 1 O s 68 -4.653932 3 O s
38 -2.973333 2 C pz 29 -2.219024 1 O dzz
87 2.032704 3 O dzz 27 -1.642747 1 O dyy
24 -1.599633 1 O dxx 82 1.542087 3 O dxx
85 1.485762 3 O dyy 14 -1.452973 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271454D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327524 2 C dxy 50 -0.683439 2 C dyy
54 -0.657498 2 C dxy 47 0.619493 2 C dxx
49 0.554636 2 C dxz 97 -0.543784 4 O s
222 0.445309 8 H s 223 0.416050 8 H s
56 0.325339 2 C dyy 53 -0.319881 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.331867D+00
MO Center= 7.6D-01, -1.1D+00, -9.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.871285 5 C dxy 139 0.839475 5 C dzz
138 -0.619337 5 C dyz 141 -0.573105 5 C dxy
145 -0.528991 5 C dzz 137 -0.486783 5 C dyy
144 0.431528 5 C dyz 68 0.388964 3 O s
134 -0.352949 5 C dxx 48 -0.341968 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.344906D+00
MO Center= 5.8D-01, -9.2D-01, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.747138 4 O s 221 1.719275 8 H s
144 -1.445097 5 C dyz 123 1.314205 5 C px
151 -1.181527 6 Cl s 101 -1.159582 4 O s
125 -1.109386 5 C pz 198 1.075476 7 Cl px
130 1.018109 5 C s 111 -0.965704 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355583D+00
MO Center= -1.7D+00, 8.7D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.261793 4 O s 48 -1.152112 2 C dxy
10 0.961531 1 O s 130 0.966002 5 C s
221 0.880800 8 H s 223 -0.851697 8 H s
68 0.813937 3 O s 151 0.770873 6 Cl s
144 -0.744304 5 C dyz 54 0.665839 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.437713D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.997365 5 C dxz 137 -0.808747 5 C dyy
134 0.683144 5 C dxx 135 -0.587257 5 C dxy
138 0.525309 5 C dyz 142 -0.439368 5 C dxz
141 0.345253 5 C dxy 140 -0.341526 5 C dxx
143 0.333622 5 C dyy 113 0.329832 4 O dxz
Vector 173 Occ=0.000000D+00 E= 3.478158D+00
MO Center= 9.6D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.657414 4 O s 126 3.339805 5 C s
142 -2.029366 5 C dxz 222 -1.657963 8 H s
128 1.618300 5 C py 122 -1.582070 5 C s
143 -1.473163 5 C dyy 221 -1.479000 8 H s
188 -1.327070 7 Cl s 141 -1.285953 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492506D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.577833 2 C dyz 28 0.722184 1 O dyz
86 0.713723 3 O dyz 49 0.540885 2 C dxz
48 -0.517012 2 C dxy 52 0.498461 2 C dzz
50 -0.351234 2 C dyy 12 0.318256 1 O py
70 -0.317510 3 O py 83 -0.282185 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519544D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.907820 1 O s 68 -2.910421 3 O s
42 2.104559 2 C pz 49 1.637766 2 C dxz
51 -0.776803 2 C dyz 26 0.756038 1 O dxz
87 0.691534 3 O dzz 14 0.679160 1 O s
72 -0.674062 3 O s 24 -0.641572 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562601D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.360226 5 C s 97 -1.724753 4 O s
188 -1.694608 7 Cl s 122 -1.596206 5 C s
221 1.418918 8 H s 145 -1.355766 5 C dzz
143 -1.225479 5 C dyy 135 -1.131742 5 C dxy
136 0.970547 5 C dxz 141 0.862446 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.676593D+00
MO Center= 8.0D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.356789 5 C s 221 2.960268 8 H s
122 -2.852605 5 C s 68 -2.388875 3 O s
125 -2.069515 5 C pz 10 2.045167 1 O s
145 -2.028776 5 C dzz 229 -1.887560 8 H pz
42 1.558452 2 C pz 124 -1.418298 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691682D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.680777 1 O s 68 -12.605972 3 O s
42 8.896645 2 C pz 38 4.822161 2 C pz
13 3.749135 1 O pz 71 3.681971 3 O pz
14 2.903367 1 O s 72 -2.910138 3 O s
40 -2.041320 2 C px 41 -1.830317 2 C py
Vector 179 Occ=0.000000D+00 E= 3.919169D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.183975 8 H s 124 -1.912930 5 C py
126 -1.711812 5 C s 125 -1.666943 5 C pz
144 -1.413957 5 C dyz 135 1.091089 5 C dxy
229 -1.077503 8 H pz 228 -0.936036 8 H py
127 0.856766 5 C px 130 -0.848055 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000803D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103160 2 C s 58 1.734171 2 C dzz
35 -1.440514 2 C s 52 -1.374127 2 C dzz
55 -1.334917 2 C dxz 57 -1.218406 2 C dyz
56 -1.078149 2 C dyy 53 -1.048717 2 C dxx
49 0.835215 2 C dxz 51 0.773175 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.088008D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.034532 1 O s 68 -0.886914 3 O s
42 0.823408 2 C pz 225 0.826681 8 H py
226 -0.699441 8 H pz 229 0.674077 8 H pz
228 -0.662865 8 H py 224 -0.553316 8 H px
227 0.461918 8 H px 39 -0.418159 2 C s
Vector 182 Occ=0.000000D+00 E= 4.225915D+00
MO Center= 8.0D-01, -8.1D-01, -3.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.773272 4 O s 126 -2.508515 5 C s
101 1.322421 4 O s 127 1.282653 5 C px
227 -1.230798 8 H px 221 -1.193978 8 H s
128 1.158097 5 C py 224 1.023917 8 H px
125 0.951883 5 C pz 124 0.915690 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653361D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.829636 7 Cl s 187 6.868944 7 Cl s
214 -4.227994 7 Cl dxx 217 -4.244363 7 Cl dyy
219 -4.236068 7 Cl dzz 186 -3.720418 7 Cl s
204 -3.266059 7 Cl s 208 -3.197585 7 Cl dxx
211 -3.198271 7 Cl dyy 213 -3.199230 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760559D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.838696 6 Cl s 150 6.444831 6 Cl s
182 -4.019957 6 Cl dzz 180 -3.952648 6 Cl dyy
177 -3.903071 6 Cl dxx 149 -3.463834 6 Cl s
171 -2.995518 6 Cl dxx 174 -2.972625 6 Cl dyy
176 -2.953072 6 Cl dzz 223 1.956432 8 H s
Vector 185 Occ=0.000000D+00 E= 4.852623D+00
MO Center= 6.9D-01, -7.4D-01, -2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.860643 6 Cl s 150 2.645693 6 Cl s
177 -1.589362 6 Cl dxx 180 -1.550425 6 Cl dyy
223 1.504316 8 H s 182 -1.454298 6 Cl dzz
149 -1.413207 6 Cl s 130 -1.401046 5 C s
222 1.350076 8 H s 167 -1.261752 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086663D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002501 1 O py 66 0.975792 3 O py
4 -0.804791 1 O py 62 -0.782555 3 O py
12 -0.709301 1 O py 70 -0.705890 3 O py
130 0.438853 5 C s 7 0.435832 1 O px
65 0.435121 3 O px 16 0.390448 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120097D+00
MO Center= 9.9D-02, -1.8D+00, -1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.046688 4 O py 96 -0.890190 4 O pz
91 -0.844968 4 O py 92 0.718711 4 O pz
99 -0.684816 4 O py 94 -0.639611 4 O px
100 0.596338 4 O pz 90 0.516070 4 O px
98 0.443131 4 O px 103 0.386895 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131072D+00
MO Center= -2.5D+00, 1.3D+00, 9.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.981026 1 O px 65 0.965806 3 O px
151 0.912162 6 Cl s 3 -0.774314 1 O px
39 -0.776180 2 C s 61 -0.760234 3 O px
11 -0.752921 1 O px 130 -0.756251 5 C s
69 -0.721365 3 O px 150 0.620712 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166489D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.959719 3 O py 8 0.885302 1 O py
62 0.771799 3 O py 4 -0.712897 1 O py
7 0.579464 1 O px 3 -0.464009 1 O px
65 -0.451631 3 O px 70 0.414647 3 O py
151 0.412362 6 Cl s 51 0.398749 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192213D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.532265 2 C pz 68 -1.523123 3 O s
10 1.455193 1 O s 14 1.031220 1 O s
7 -0.955147 1 O px 65 0.956041 3 O px
72 -0.845676 3 O s 61 -0.765369 3 O px
3 0.756634 1 O px 66 -0.577359 3 O py
Vector 191 Occ=0.000000D+00 E= 5.243445D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.054954 7 Cl s 204 -1.499433 7 Cl s
94 -1.156279 4 O px 96 1.055540 4 O pz
131 0.997785 5 C px 90 0.905937 4 O px
98 0.887376 4 O px 133 -0.816617 5 C pz
92 -0.806917 4 O pz 217 -0.627545 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.201360D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.945522 2 C pz 9 1.612154 1 O pz
67 1.617699 3 O pz 29 1.010915 1 O dzz
87 -1.012997 3 O dzz 63 -0.886306 3 O pz
5 -0.880793 1 O pz 36 -0.666934 2 C px
37 -0.611038 2 C py 71 0.506024 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.282844D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.568875 5 C s 126 -2.210395 5 C s
124 -1.846390 5 C py 95 -1.708953 4 O py
97 -1.569147 4 O s 143 1.378974 5 C dyy
123 -1.370718 5 C px 94 -1.324915 4 O px
112 -1.269830 4 O dxy 125 -1.193023 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645567D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.189448 2 C dzz 35 6.159133 2 C s
68 -4.642113 3 O s 10 -4.613186 1 O s
39 -3.561714 2 C s 55 -2.478767 2 C dxz
13 -2.416248 1 O pz 71 2.358361 3 O pz
57 -2.268974 2 C dyz 53 1.997294 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765850D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.026053 1 O dxy 77 -0.939892 3 O dxy
79 0.489831 3 O dyy 25 -0.475539 1 O dxy
78 -0.435622 3 O dxz 83 0.436927 3 O dxy
18 0.416305 1 O dxx 21 -0.417818 1 O dyy
76 -0.396185 3 O dxx 20 0.345073 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767588D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.880668 3 O dxy 19 0.838669 1 O dxy
18 -0.535255 1 O dxx 21 0.490533 1 O dyy
76 0.468210 3 O dxx 79 -0.469590 3 O dyy
80 -0.467919 3 O dyz 83 0.411113 3 O dxy
25 -0.390325 1 O dxy 22 0.335201 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855620D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.067246 4 O dxy 110 0.810155 4 O dzz
109 -0.779050 4 O dyz 105 -0.573075 4 O dxx
112 -0.544714 4 O dxy 116 -0.412753 4 O dzz
115 0.397823 4 O dyz 111 0.293038 4 O dxx
108 -0.237092 4 O dyy 141 0.176962 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872497D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.965426 3 O dxy 19 0.955045 1 O dxy
83 -0.509677 3 O dxy 25 -0.503415 1 O dxy
21 -0.492895 1 O dyy 79 -0.475091 3 O dyy
18 0.437401 1 O dxx 76 0.437608 3 O dxx
20 0.408045 1 O dxz 78 0.385568 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877196D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.917392 1 O dxy 77 0.921607 3 O dxy
18 -0.503459 1 O dxx 25 -0.484134 1 O dxy
76 -0.486398 3 O dxx 83 -0.485832 3 O dxy
21 0.468484 1 O dyy 79 0.460168 3 O dyy
80 0.411912 3 O dyz 22 0.392238 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905639D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.538930 4 O dxz 113 -0.915603 4 O dxz
109 -0.882426 4 O dyz 221 0.734442 8 H s
130 0.727009 5 C s 142 0.614948 5 C dxz
108 0.481832 4 O dyy 126 -0.451598 5 C s
128 -0.444801 5 C py 101 -0.421649 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037766D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.146844 1 O dyz 80 -1.145184 3 O dyz
28 -0.755559 1 O dyz 86 0.754543 3 O dyz
19 -0.396536 1 O dxy 78 -0.397362 3 O dxz
20 0.376621 1 O dxz 81 -0.360585 3 O dzz
23 0.358780 1 O dzz 77 0.349485 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074500D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.034660 4 O dxz 108 -0.975433 4 O dyy
113 -0.725078 4 O dxz 114 0.684452 4 O dyy
105 0.520101 4 O dxx 110 0.455881 4 O dzz
111 -0.363264 4 O dxx 142 -0.336375 5 C dxz
143 0.335165 5 C dyy 116 -0.322210 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078172D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.173987 2 C dzz 35 1.492124 2 C s
10 -1.481338 1 O s 68 -1.478365 3 O s
78 -1.199835 3 O dxz 20 1.173840 1 O dxz
84 0.903653 3 O dxz 55 -0.800026 2 C dxz
26 -0.774560 1 O dxz 13 -0.749509 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.217914D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.499224 4 O dyz 97 -1.353303 4 O s
115 -1.240322 4 O dyz 140 0.848799 5 C dxx
100 -0.747447 4 O pz 144 -0.747924 5 C dyz
111 0.731033 4 O dxx 105 -0.709565 4 O dxx
130 0.612152 5 C s 99 -0.571002 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295479D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.348915 3 O s 10 4.319449 1 O s
42 3.783220 2 C pz 38 2.646566 2 C pz
14 2.127021 1 O s 72 -2.105367 3 O s
71 1.922591 3 O pz 13 1.898143 1 O pz
40 -0.854909 2 C px 87 -0.849907 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.311998D+00
MO Center= 3.0D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.852715 4 O s 145 -1.727929 5 C dzz
126 1.705355 5 C s 106 -1.637116 4 O dxy
143 -1.583620 5 C dyy 112 1.432073 4 O dxy
98 1.356894 4 O px 221 1.283924 8 H s
144 -1.276714 5 C dyz 99 1.209099 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359059D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.578977 2 C dyz 80 -1.134610 3 O dyz
86 1.116129 3 O dyz 22 -1.109566 1 O dyz
28 1.088646 1 O dyz 55 0.704825 2 C dxz
70 -0.674840 3 O py 12 0.656505 1 O py
20 -0.554236 1 O dxz 54 -0.552410 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367722D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.644810 2 C dxz 78 -1.241907 3 O dxz
84 1.244248 3 O dxz 20 -1.130228 1 O dxz
26 1.111499 1 O dxz 57 -0.953189 2 C dyz
22 0.779327 1 O dyz 28 -0.777536 1 O dyz
69 -0.749094 3 O px 11 0.651558 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485797D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.074370 2 C s 35 1.883612 2 C s
68 1.561776 3 O s 10 1.512557 1 O s
50 -1.351469 2 C dyy 47 -1.343773 2 C dxx
53 -1.046738 2 C dxx 56 -1.049366 2 C dyy
9 -0.716124 1 O pz 67 0.695387 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.916988D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.810246 5 C s 122 6.372005 5 C s
134 -3.110808 5 C dxx 137 -3.120104 5 C dyy
139 -3.094902 5 C dzz 140 -2.590436 5 C dxx
143 -2.519522 5 C dyy 145 -2.493127 5 C dzz
118 -1.762371 5 C s 130 -1.431468 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076978D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.517254 2 C s 35 4.931149 2 C s
58 -3.846891 2 C dzz 52 -3.195614 2 C dzz
53 -2.999955 2 C dxx 56 -2.999750 2 C dyy
47 -2.950522 2 C dxx 50 -2.944954 2 C dyy
31 -1.693234 2 C s 14 -1.606183 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446068D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935149 7 Cl s 188 4.803697 7 Cl s
185 -3.136107 7 Cl s 208 -2.604060 7 Cl dxx
211 -2.601190 7 Cl dyy 213 -2.602162 7 Cl dzz
217 -1.969212 7 Cl dyy 219 -1.965782 7 Cl dzz
214 -1.954393 7 Cl dxx 204 -1.521881 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458465D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961946 6 Cl s 151 4.616254 6 Cl s
148 -3.135895 6 Cl s 171 -2.598006 6 Cl dxx
174 -2.596084 6 Cl dyy 176 -2.596253 6 Cl dzz
177 -1.936688 6 Cl dxx 180 -1.941084 6 Cl dyy
182 -1.941019 6 Cl dzz 149 1.350507 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775684D+01
MO Center= 6.6D-02, -1.8D+00, -1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.450520 4 O s 97 5.807266 4 O s
105 -3.168376 4 O dxx 108 -3.166532 4 O dyy
110 -3.171136 4 O dzz 111 -2.541612 4 O dxx
116 -2.540594 4 O dzz 114 -2.523243 4 O dyy
101 -1.920828 4 O s 89 -1.904735 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778541D+01
MO Center= -2.5D+00, 1.2D+00, 9.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.536632 3 O s 6 5.248256 1 O s
68 3.845888 3 O s 10 3.433983 1 O s
76 -2.320279 3 O dxx 79 -2.320387 3 O dyy
81 -2.290450 3 O dzz 93 -2.246826 4 O s
18 -2.188312 1 O dxx 21 -2.187138 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.790006D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.770990 1 O s 68 -6.584790 3 O s
6 5.237529 1 O s 64 -4.990089 3 O s
42 3.067640 2 C pz 23 -2.415467 1 O dzz
18 -2.391445 1 O dxx 21 -2.391890 1 O dyy
81 2.311660 3 O dzz 76 2.286946 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593727D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369228 7 Cl py 190 2.345862 7 Cl py
194 -2.005162 7 Cl pz 191 -1.985389 7 Cl pz
196 -1.664393 7 Cl py 192 -1.481125 7 Cl px
189 -1.466518 7 Cl px 197 1.408671 7 Cl pz
195 1.040483 7 Cl px 199 0.864693 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605205D+01
MO Center= 9.7D-01, -1.1D-02, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.488136 6 Cl py 153 2.463310 6 Cl py
159 -1.746368 6 Cl py 194 1.357220 7 Cl pz
191 1.345266 7 Cl pz 193 1.300290 7 Cl py
190 1.288815 7 Cl py 155 1.166599 6 Cl px
152 1.155008 6 Cl px 197 -0.962100 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.610973D+01
MO Center= 1.9D+00, -4.7D-01, -7.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.003974 7 Cl pz 191 1.987309 7 Cl pz
193 1.970273 7 Cl py 190 1.953884 7 Cl py
156 -1.623604 6 Cl py 153 -1.608249 6 Cl py
197 -1.425848 7 Cl pz 196 -1.401700 7 Cl py
159 1.144419 6 Cl py 157 1.034121 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620704D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.794962 6 Cl px 152 2.771000 6 Cl px
158 -1.984667 6 Cl px 157 1.941187 6 Cl pz
154 1.924523 6 Cl pz 160 -1.377377 6 Cl pz
161 1.074546 6 Cl px 223 -0.876005 8 H s
163 0.733530 6 Cl pz 130 0.726731 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651585D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.520397 6 Cl pz 154 2.505625 6 Cl pz
160 -1.826511 6 Cl pz 156 1.718882 6 Cl py
153 1.708827 6 Cl py 155 -1.622355 6 Cl px
152 -1.612844 6 Cl px 159 -1.246122 6 Cl py
158 1.176375 6 Cl px 163 1.022575 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689531D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118073 7 Cl px 192 3.121122 7 Cl px
195 -2.365811 7 Cl px 198 1.553950 7 Cl px
191 -1.400931 7 Cl pz 194 -1.402296 7 Cl pz
197 1.062952 7 Cl pz 190 0.763167 7 Cl py
193 0.763910 7 Cl py 200 -0.698539 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.511979D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.810678 5 C s 122 5.443211 5 C s
118 -4.496298 5 C s 140 -3.122258 5 C dxx
145 -2.931558 5 C dzz 143 -2.880004 5 C dyy
134 -2.721577 5 C dxx 139 -2.731552 5 C dzz
137 -2.698711 5 C dyy 117 2.533799 5 C s
Vector 224 Occ=0.000000D+00 E= 3.546013D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.034153 2 C s 35 5.338438 2 C s
31 -4.531148 2 C s 53 -3.337150 2 C dxx
56 -3.350644 2 C dyy 47 -2.805723 2 C dxx
50 -2.804998 2 C dyy 58 -2.598505 2 C dzz
52 -2.561079 2 C dzz 30 2.542310 2 C s
Vector 225 Occ=0.000000D+00 E= 6.690356D+01
MO Center= 2.4D-01, -2.0D+00, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.890035 4 O s 93 5.248693 4 O s
89 -4.257433 4 O s 88 2.671090 4 O s
111 -2.349088 4 O dxx 114 -2.335436 4 O dyy
116 -2.343147 4 O dzz 105 -2.292549 4 O dxx
108 -2.291716 4 O dyy 110 -2.294775 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709829D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.935615 3 O s 6 3.763824 1 O s
68 3.780284 3 O s 10 3.418888 1 O s
60 -3.100716 3 O s 2 -2.943990 1 O s
59 1.939837 3 O s 1 1.841764 1 O s
76 -1.684373 3 O dxx 79 -1.684186 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762771D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.935573 1 O s 68 -6.741130 3 O s
6 3.525296 1 O s 64 -3.341723 3 O s
42 3.317799 2 C pz 2 -3.165624 1 O s
60 3.019643 3 O s 24 -2.023366 1 O dxx
27 -2.024290 1 O dyy 1 1.968492 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212370D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976081 7 Cl s 185 -1.762929 7 Cl s
183 -1.553052 7 Cl s 187 1.105014 7 Cl s
188 1.079650 7 Cl s 186 0.782116 7 Cl s
208 -0.616637 7 Cl dxx 211 -0.616058 7 Cl dyy
213 -0.616259 7 Cl dzz 217 -0.438268 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213614D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976024 6 Cl s 148 -1.762609 6 Cl s
146 -1.553040 6 Cl s 150 1.111365 6 Cl s
151 1.040292 6 Cl s 149 0.782650 6 Cl s
171 -0.615587 6 Cl dxx 174 -0.615191 6 Cl dyy
176 -0.615210 6 Cl dzz 177 -0.431751 6 Cl dxx
center of mass
--------------
x = 0.02718819 y = 0.00188365 z = -0.00157831
moments of inertia (a.u.)
------------------
2108.712906220868 1021.423106614244 1174.787025083268
1021.423106614244 3363.349725405284 -782.464011585957
1174.787025083268 -782.464011585957 2906.477676154284
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.806634 -0.410614 -0.410614 0.014594
1 0 1 0 0.028067 0.014740 0.014740 -0.001413
1 0 0 1 -1.173614 -0.589104 -0.589104 0.004595
2 2 0 0 -51.323165 -540.213451 -540.213451 1029.103737
2 1 1 0 2.628577 255.222435 255.222435 -507.816293
2 1 0 1 5.053441 292.371747 292.371747 -579.690053
2 0 2 0 -46.992790 -229.623485 -229.623485 412.254181
2 0 1 1 -5.508242 -196.625322 -196.625322 387.742403
2 0 0 2 -57.326230 -344.364054 -344.364054 631.401878
Line search:
step= 1.00 grad=-9.5D-06 hess= 1.8D-05 energy= -1223.187689 mode=bracket
new step= 0.26 predicted energy= -1223.187699
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43599460 1.78776623 0.04269356
2 C 6.0000 -2.62273309 1.53101646 1.16034786
3 O 8.0000 -2.93904407 1.32766589 2.25984965
4 O 8.0000 0.32604667 -2.12336280 -1.61349225
5 C 6.0000 0.98296805 -1.29378680 -1.10908157
6 Cl 17.0000 0.22701307 0.36069191 1.53897540
7 Cl 17.0000 2.68039853 -0.87306476 -1.86938972
8 H 1.0000 0.80847701 -0.65039322 -0.20095957
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4039264654
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0074606129 -0.0015101898 0.0037842417
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 201.2
Time prior to 1st pass: 201.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876926491 -1.56D+03 2.45D-05 6.03D-05 206.5
d= 0,ls=0.0,diis 2 -1223.1876981102 -5.46D-06 1.04D-05 1.02D-05 211.9
d= 0,ls=0.0,diis 3 -1223.1876976763 4.34D-07 8.02D-06 1.38D-05 217.4
Total DFT energy = -1223.187697676284
One electron energy = -2373.896030863135
Coulomb energy = 903.895570986496
Exchange-Corr. energy = -93.591164265064
Nuclear repulsion energy = 340.403926465419
Numeric. integr. density = 72.000003907992
Total iterative time = 16.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014151D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907576D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552439 3 O s 60 0.463210 3 O s
68 0.039889 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907538D+01
MO Center= -2.4D+00, 1.8D+00, 4.5D-02, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552439 1 O s 2 0.463210 1 O s
10 0.039224 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905627D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463492 4 O s
97 0.033138 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023272D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453204 2 C s
39 0.087980 2 C s 35 0.031631 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019022D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565115 5 C s 118 0.453582 5 C s
126 0.069220 5 C s 122 0.029480 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329221D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199976D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612405 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091799D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095149 7 Cl px 191 -0.505461 7 Cl pz
192 0.296120 7 Cl px 190 0.258478 7 Cl py
194 -0.136673 7 Cl pz 193 0.069890 7 Cl py
195 0.046943 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085487D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855878 7 Cl py 191 -0.712742 7 Cl pz
189 -0.530967 7 Cl px 193 0.231368 7 Cl py
194 -0.192675 7 Cl pz 192 -0.143536 7 Cl px
196 0.036284 7 Cl py 197 -0.030216 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084217D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871157 7 Cl pz 190 0.850389 7 Cl py
194 0.235492 7 Cl pz 193 0.229878 7 Cl py
189 0.201365 7 Cl px 192 0.054433 7 Cl px
197 0.036824 7 Cl pz 196 0.035945 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958551D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.822214 6 Cl pz 153 0.716343 6 Cl py
152 -0.577098 6 Cl px 157 0.222283 6 Cl pz
156 0.193661 6 Cl py 155 -0.156018 6 Cl px
160 0.034972 6 Cl pz 159 0.030470 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957984D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.921179 6 Cl px 154 0.801352 6 Cl pz
155 0.249033 6 Cl px 157 0.216638 6 Cl pz
153 -0.177676 6 Cl py 156 -0.048033 6 Cl py
158 0.039140 6 Cl px 160 0.034052 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957648D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988730 6 Cl py 152 0.583685 6 Cl px
154 -0.451742 6 Cl pz 156 0.267289 6 Cl py
155 0.157792 6 Cl px 157 -0.122123 6 Cl pz
159 0.041991 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032072D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.330604 3 O s 6 0.328567 1 O s
35 0.317872 2 C s 39 0.181444 2 C s
68 0.147492 3 O s 10 0.145329 1 O s
31 -0.126611 2 C s 60 -0.113881 3 O s
2 -0.113159 1 O s 30 -0.087275 2 C s
Vector 17 Occ=2.000000D+00 E=-9.916894D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368980 1 O s 64 -0.367194 3 O s
10 0.238533 1 O s 68 -0.237709 3 O s
34 -0.160520 2 C pz 38 -0.151777 2 C pz
2 -0.125387 1 O s 60 0.124761 3 O s
9 0.092014 1 O pz 67 0.090094 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.897496D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494197 4 O s 97 0.280313 4 O s
122 0.222901 5 C s 89 -0.167169 4 O s
88 -0.108752 4 O s 126 0.102740 5 C s
118 -0.096064 5 C s 95 0.085339 4 O py
124 -0.079513 5 C py 120 -0.072045 5 C py
Vector 19 Occ=2.000000D+00 E=-6.954820D-01
MO Center= 2.4D+00, -9.4D-01, -1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671802 7 Cl s 186 -0.376402 7 Cl s
188 0.267594 7 Cl s 185 -0.209052 7 Cl s
122 0.121438 5 C s 184 0.102276 7 Cl s
93 -0.094768 4 O s 214 0.077127 7 Cl dxx
123 0.074405 5 C px 204 0.070387 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474149D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669196 6 Cl s 149 -0.388916 6 Cl s
151 0.345111 6 Cl s 148 -0.217303 6 Cl s
147 0.106221 6 Cl s 167 0.080936 6 Cl s
122 0.078122 5 C s 223 -0.066999 8 H s
130 0.060320 5 C s 182 0.057444 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.783815D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435988 5 C s 97 -0.242424 4 O s
93 -0.227026 4 O s 187 -0.204684 7 Cl s
126 0.159265 5 C s 150 -0.152169 6 Cl s
221 0.143074 8 H s 188 -0.142040 7 Cl s
118 -0.134099 5 C s 220 0.120825 8 H s
Vector 22 Occ=2.000000D+00 E=-4.366609D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414389 2 C s 68 -0.319573 3 O s
10 -0.317682 1 O s 64 -0.259669 3 O s
6 -0.257448 1 O s 9 0.200802 1 O pz
67 -0.200003 3 O pz 5 0.150913 1 O pz
63 -0.150177 3 O pz 39 0.140103 2 C s
Vector 23 Occ=2.000000D+00 E=-3.950827D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253704 1 O pz 67 0.243604 3 O pz
10 -0.217789 1 O s 68 0.212767 3 O s
38 -0.202624 2 C pz 6 -0.189736 1 O s
64 0.186411 3 O s 5 0.180837 1 O pz
63 0.173663 3 O pz 13 0.163676 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865209D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237806 2 C py 8 0.216283 1 O py
66 0.216774 3 O py 12 0.170412 1 O py
70 0.171159 3 O py 33 0.169248 2 C py
4 0.146646 1 O py 62 0.147002 3 O py
41 0.117487 2 C py 36 0.087853 2 C px
Vector 25 Occ=2.000000D+00 E=-3.832665D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236672 2 C px 7 0.220465 1 O px
65 0.212195 3 O px 11 0.175613 1 O px
32 0.168892 2 C px 69 0.163156 3 O px
3 0.149381 1 O px 61 0.144441 3 O px
40 0.111701 2 C px 37 -0.097856 2 C py
Vector 26 Occ=2.000000D+00 E=-3.772051D-01
MO Center= 4.6D-01, -1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.251759 4 O px 97 -0.225268 4 O s
125 -0.198320 5 C pz 90 0.177395 4 O px
93 -0.174231 4 O s 98 0.174322 4 O px
95 0.162407 4 O py 124 -0.151655 5 C py
121 -0.140435 5 C pz 221 -0.134306 8 H s
Vector 27 Occ=2.000000D+00 E=-3.487938D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241164 7 Cl px 96 0.223352 4 O pz
123 -0.219097 5 C px 100 0.171209 4 O pz
95 0.167512 4 O py 189 -0.156854 7 Cl px
92 0.155985 4 O pz 119 -0.149677 5 C px
187 0.146053 7 Cl s 188 0.144082 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.225548D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.237048 4 O py 96 -0.198197 4 O pz
99 0.192836 4 O py 124 0.168563 5 C py
100 -0.161706 4 O pz 91 0.160511 4 O py
94 -0.148492 4 O px 125 -0.139750 5 C pz
92 -0.134231 4 O pz 98 -0.121342 4 O px
Vector 29 Occ=2.000000D+00 E=-2.441459D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290343 1 O py 66 -0.290238 3 O py
12 0.238074 1 O py 70 -0.238296 3 O py
4 0.198557 1 O py 62 -0.198523 3 O py
7 0.104079 1 O px 65 -0.104017 3 O px
57 -0.093002 2 C dyz 11 0.085290 1 O px
Vector 30 Occ=2.000000D+00 E=-2.417587D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300502 1 O px 65 -0.285304 3 O px
11 0.244315 1 O px 69 -0.235804 3 O px
3 0.205742 1 O px 61 -0.194695 3 O px
66 0.123901 3 O py 8 -0.110152 1 O py
70 0.100384 3 O py 55 -0.097447 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.959902D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374864 7 Cl py 200 -0.309924 7 Cl pz
202 0.248555 7 Cl py 198 -0.233183 7 Cl px
190 -0.231468 7 Cl py 203 -0.205555 7 Cl pz
191 0.191339 7 Cl pz 196 0.173329 7 Cl py
201 -0.154271 7 Cl px 189 0.144018 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.920388D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403795 7 Cl pz 199 0.268717 7 Cl py
203 0.264059 7 Cl pz 191 -0.252389 7 Cl pz
197 0.190538 7 Cl pz 202 0.185271 7 Cl py
190 -0.166317 7 Cl py 196 0.125311 7 Cl py
96 0.117139 4 O pz 198 -0.102402 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842018D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294302 7 Cl px 199 0.279531 7 Cl py
94 0.219821 4 O px 98 0.207594 4 O px
96 -0.195709 4 O pz 189 -0.186098 7 Cl px
201 0.180448 7 Cl px 202 0.181099 7 Cl py
100 -0.177683 4 O pz 190 -0.174240 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.877171D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.406578 6 Cl px 164 0.320698 6 Cl px
162 -0.289226 6 Cl py 152 -0.258120 6 Cl px
165 -0.225129 6 Cl py 130 -0.207739 5 C s
158 0.193089 6 Cl px 153 0.183275 6 Cl py
223 0.178739 8 H s 159 -0.137016 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.633768D-02
MO Center= 2.9D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425160 6 Cl pz 166 0.320979 6 Cl pz
154 -0.268018 6 Cl pz 161 0.255233 6 Cl px
160 0.200225 6 Cl pz 164 0.195133 6 Cl px
152 -0.161823 6 Cl px 162 0.153448 6 Cl py
126 0.120849 5 C s 158 0.121093 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.457523D-02
MO Center= 2.3D-01, 3.5D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407665 6 Cl py 165 0.304918 6 Cl py
163 -0.266592 6 Cl pz 153 -0.257325 6 Cl py
161 0.205873 6 Cl px 166 -0.197717 6 Cl pz
159 0.192403 6 Cl py 154 0.167964 6 Cl pz
164 0.155378 6 Cl px 152 -0.129953 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.412031D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.389962 5 C py 129 -0.317323 5 C pz
124 0.250868 5 C py 127 -0.236195 5 C px
99 -0.211965 4 O py 125 -0.208891 5 C pz
103 -0.207248 4 O py 132 0.206252 5 C py
95 -0.188745 4 O py 133 -0.188204 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025374D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988378 2 C s 39 1.917967 2 C s
223 1.511010 8 H s 72 -1.309202 3 O s
14 -1.124716 1 O s 130 -1.079258 5 C s
44 -0.574498 2 C px 35 -0.384762 2 C s
75 0.374320 3 O pz 17 -0.330438 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.126828D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.438127 7 Cl s 223 -2.168873 8 H s
205 -1.435522 7 Cl px 130 -1.366227 5 C s
131 -1.145377 5 C px 133 1.048576 5 C pz
207 0.690608 7 Cl pz 126 -0.625182 5 C s
167 0.554768 6 Cl s 101 0.379273 4 O s
Vector 40 Occ=0.000000D+00 E= 1.300637D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.501002 8 H s 130 -3.081791 5 C s
133 -1.663483 5 C pz 167 -1.273259 6 Cl s
132 -1.177070 5 C py 101 -1.002142 4 O s
222 0.682991 8 H s 43 -0.668964 2 C s
204 -0.595696 7 Cl s 39 -0.571799 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553883D-01
MO Center= -1.4D+00, 5.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.262084 5 C s 101 1.150255 4 O s
223 1.038861 8 H s 46 0.913557 2 C pz
204 -0.916636 7 Cl s 14 0.865414 1 O s
72 -0.814175 3 O s 131 0.807994 5 C px
205 0.742803 7 Cl px 45 0.567956 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571717D-01
MO Center= -2.3D+00, 1.4D+00, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.350678 1 O s 72 -2.020857 3 O s
46 1.773353 2 C pz 223 1.221683 8 H s
130 -1.115123 5 C s 42 1.008864 2 C pz
45 -0.853556 2 C py 41 -0.599302 2 C py
167 -0.574850 6 Cl s 101 0.431134 4 O s
Vector 43 Occ=0.000000D+00 E= 1.592945D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.485332 3 O s 44 0.926854 2 C px
14 -0.919442 1 O s 46 -0.906688 2 C pz
40 0.709773 2 C px 223 -0.564943 8 H s
42 -0.490181 2 C pz 39 -0.398320 2 C s
15 -0.385000 1 O px 36 0.350178 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608489D-01
MO Center= -8.2D-01, 3.1D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.727057 5 C s 101 -1.478937 4 O s
204 1.402978 7 Cl s 131 -1.325928 5 C px
14 1.129669 1 O s 72 -1.000054 3 O s
46 0.945866 2 C pz 205 -0.855777 7 Cl px
132 -0.784894 5 C py 130 -0.709637 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674902D-01
MO Center= 3.9D-01, 1.6D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.857014 5 C s 223 -4.178901 8 H s
167 1.961854 6 Cl s 101 -1.412265 4 O s
204 -1.131225 7 Cl s 170 -1.033913 6 Cl pz
44 -1.013748 2 C px 205 0.612340 7 Cl px
131 0.593334 5 C px 43 -0.498770 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744820D-01
MO Center= -1.3D+00, 6.0D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.424190 4 O s 126 -1.326110 5 C s
45 -1.175986 2 C py 132 0.721701 5 C py
46 -0.508878 2 C pz 205 0.470266 7 Cl px
167 -0.450096 6 Cl s 133 0.414106 5 C pz
207 -0.394297 7 Cl pz 170 0.374879 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788522D-01
MO Center= 1.3D+00, -4.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.897996 8 H s 130 1.777723 5 C s
72 -1.259501 3 O s 43 1.064444 2 C s
46 0.929940 2 C pz 39 0.869879 2 C s
101 -0.738527 4 O s 44 0.701467 2 C px
207 -0.688133 7 Cl pz 206 0.668105 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967046D-01
MO Center= 7.8D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.501022 8 H s 130 2.463461 5 C s
43 1.895318 2 C s 44 1.597648 2 C px
206 -1.433009 7 Cl py 132 1.419885 5 C py
133 0.997424 5 C pz 167 -0.971281 6 Cl s
14 -0.856189 1 O s 207 -0.726095 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059696D-01
MO Center= 1.8D+00, -7.4D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.146824 8 H s 130 -4.129257 5 C s
131 1.415494 5 C px 43 -1.333643 2 C s
205 -1.335726 7 Cl px 101 1.266097 4 O s
207 -1.269149 7 Cl pz 167 -1.002614 6 Cl s
170 0.920409 6 Cl pz 44 -0.872250 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132099D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.733441 5 C pz 204 1.180457 7 Cl s
207 -1.036360 7 Cl pz 39 -1.027901 2 C s
131 -0.889544 5 C px 223 -0.818904 8 H s
206 0.814668 7 Cl py 132 -0.798971 5 C py
72 0.613959 3 O s 188 0.514224 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252600D-01
MO Center= 1.2D-01, 1.3D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.598982 5 C px 170 -1.211386 6 Cl pz
130 1.170448 5 C s 44 1.058996 2 C px
204 -0.983045 7 Cl s 43 0.821265 2 C s
223 -0.787190 8 H s 126 -0.711817 5 C s
45 -0.572386 2 C py 101 0.571192 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316491D-01
MO Center= 1.9D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.088043 5 C s 204 -2.355417 7 Cl s
39 2.200919 2 C s 132 1.513139 5 C py
169 -1.116406 6 Cl py 205 1.084606 7 Cl px
222 -1.036357 8 H s 223 -1.003020 8 H s
168 -0.913196 6 Cl px 72 -0.829328 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473585D-01
MO Center= -1.2D-02, -4.9D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.250655 5 C s 204 -6.622669 7 Cl s
223 -3.448236 8 H s 131 3.245149 5 C px
133 -2.368123 5 C pz 205 1.878952 7 Cl px
206 1.642664 7 Cl py 167 1.213296 6 Cl s
188 1.161124 7 Cl s 169 -0.993557 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.484203D-01
MO Center= -1.3D+00, 7.5D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.254373 2 C s 130 3.473458 5 C s
204 -3.025839 7 Cl s 14 -2.894548 1 O s
72 -2.813408 3 O s 43 1.955775 2 C s
35 -1.623646 2 C s 131 1.568335 5 C px
75 1.473263 3 O pz 17 -1.292646 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524055D-01
MO Center= 2.5D-01, -4.0D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.779190 5 C s 223 -10.946268 8 H s
133 3.228030 5 C pz 39 -2.287199 2 C s
132 1.953657 5 C py 222 -1.924127 8 H s
167 1.761024 6 Cl s 14 1.364369 1 O s
126 -1.307396 5 C s 43 -1.046905 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752044D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.687674 7 Cl s 130 -6.264599 5 C s
188 -3.253780 7 Cl s 205 -3.173730 7 Cl px
223 -3.065274 8 H s 131 -2.958861 5 C px
207 1.826324 7 Cl pz 133 1.496877 5 C pz
167 1.079131 6 Cl s 43 0.989978 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789566D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.870751 2 C s 223 -5.818705 8 H s
130 3.607981 5 C s 168 3.091128 6 Cl px
72 -2.417921 3 O s 14 -2.333886 1 O s
167 -2.059153 6 Cl s 151 1.872046 6 Cl s
44 1.845250 2 C px 204 1.789314 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007489D-01
MO Center= -1.4D+00, 3.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.456807 7 Cl s 223 -4.050178 8 H s
39 2.854406 2 C s 126 2.257075 5 C s
43 -2.149399 2 C s 133 2.128349 5 C pz
131 -1.994265 5 C px 101 -1.858765 4 O s
103 -1.313663 4 O py 205 -1.315927 7 Cl px
Vector 59 Occ=0.000000D+00 E= 3.013768D-01
MO Center= -1.1D-01, 4.7D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.343984 8 H s 130 -9.230478 5 C s
167 -6.009129 6 Cl s 151 2.986845 6 Cl s
39 -2.392599 2 C s 170 1.988140 6 Cl pz
222 1.748835 8 H s 43 -1.680673 2 C s
133 -1.488188 5 C pz 168 -1.485656 6 Cl px
Vector 60 Occ=0.000000D+00 E= 3.180568D-01
MO Center= -3.1D-01, -6.8D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.630276 5 C s 223 -4.702690 8 H s
204 -4.083931 7 Cl s 126 3.937888 5 C s
101 -3.890213 4 O s 132 1.941705 5 C py
103 -1.743703 4 O py 102 -1.675742 4 O px
43 1.628844 2 C s 131 1.433229 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297227D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.981637 5 C s 204 -4.724066 7 Cl s
167 3.128989 6 Cl s 223 -3.050562 8 H s
131 2.329786 5 C px 151 -2.296264 6 Cl s
170 -1.860126 6 Cl pz 133 -1.558734 5 C pz
43 1.522716 2 C s 205 1.357510 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428091D-01
MO Center= -1.7D+00, 5.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.395566 1 O s 223 3.285046 8 H s
72 -2.357697 3 O s 17 2.303232 1 O pz
42 2.241054 2 C pz 75 2.164976 3 O pz
204 -2.149091 7 Cl s 43 -1.295258 2 C s
68 -1.297533 3 O s 131 1.299786 5 C px
Vector 63 Occ=0.000000D+00 E= 3.641767D-01
MO Center= -6.0D-01, -5.3D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.575032 5 C s 72 -2.963884 3 O s
132 1.935341 5 C py 222 -1.905805 8 H s
42 1.851394 2 C pz 14 1.800524 1 O s
103 -1.755302 4 O py 17 1.642194 1 O pz
75 1.475843 3 O pz 130 1.084996 5 C s
Vector 64 Occ=0.000000D+00 E= 3.667032D-01
MO Center= -5.9D-01, 1.6D-01, 4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.636894 8 H s 126 -3.247211 5 C s
133 -2.454662 5 C pz 130 -2.248975 5 C s
17 1.791099 1 O pz 132 -1.576241 5 C py
42 1.565638 2 C pz 75 1.564069 3 O pz
72 -1.533984 3 O s 14 1.524141 1 O s
Vector 65 Occ=0.000000D+00 E= 3.758971D-01
MO Center= -1.7D+00, 4.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.628017 3 O py 133 1.563128 5 C pz
45 -1.359791 2 C py 126 1.260583 5 C s
104 -1.209215 4 O pz 46 -1.180844 2 C pz
15 1.111792 1 O px 131 1.094652 5 C px
223 -1.072212 8 H s 14 -0.915251 1 O s
Vector 66 Occ=0.000000D+00 E= 3.776804D-01
MO Center= -1.6D+00, 5.1D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.925432 5 C s 223 -2.522710 8 H s
101 -1.949465 4 O s 73 -1.714859 3 O px
167 1.541337 6 Cl s 204 1.476989 7 Cl s
16 -1.321234 1 O py 44 1.223536 2 C px
130 1.199471 5 C s 45 1.122451 2 C py
Vector 67 Occ=0.000000D+00 E= 3.891053D-01
MO Center= -2.1D+00, 1.2D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.418249 5 C s 204 -4.101088 7 Cl s
223 -3.964807 8 H s 39 -3.691747 2 C s
101 -2.231545 4 O s 167 2.165424 6 Cl s
126 1.775232 5 C s 44 1.695669 2 C px
133 -1.674371 5 C pz 131 1.619846 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930333D-01
MO Center= -7.7D-01, -3.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.112161 5 C s 223 -6.129875 8 H s
101 -5.522786 4 O s 72 -4.323987 3 O s
167 3.337792 6 Cl s 126 3.076024 5 C s
14 2.716824 1 O s 39 2.532297 2 C s
46 1.947949 2 C pz 222 -1.825674 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964053D-01
MO Center= -1.6D+00, 7.2D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.952171 1 O s 72 -4.825870 3 O s
223 4.647754 8 H s 130 -3.499417 5 C s
167 -3.396063 6 Cl s 42 2.865784 2 C pz
46 2.564864 2 C pz 39 -2.409847 2 C s
101 2.378961 4 O s 126 -2.057217 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325264D-01
MO Center= -6.0D-02, -1.4D+00, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.546889 5 C px 204 -4.352501 7 Cl s
133 -3.361351 5 C pz 102 -2.255843 4 O px
72 -2.126255 3 O s 97 -2.080942 4 O s
223 2.079538 8 H s 104 1.746893 4 O pz
222 1.659232 8 H s 14 1.595175 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638573D-01
MO Center= -1.8D+00, 9.3D-01, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.426160 2 C s 14 -5.990644 1 O s
72 -5.953405 3 O s 43 4.670585 2 C s
204 -3.390873 7 Cl s 130 3.010075 5 C s
101 2.029019 4 O s 131 2.023451 5 C px
223 -1.535636 8 H s 75 1.451025 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.703351D-01
MO Center= 9.3D-01, -1.2D+00, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.442781 5 C s 101 -7.787533 4 O s
130 3.752965 5 C s 223 -2.552218 8 H s
128 -2.331996 5 C py 204 2.263736 7 Cl s
39 2.236074 2 C s 103 -2.216464 4 O py
131 -2.137416 5 C px 133 1.947759 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216333D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.853278 5 C s 201 2.707803 7 Cl px
130 -2.667098 5 C s 188 -2.412734 7 Cl s
101 1.781727 4 O s 223 1.722770 8 H s
203 -1.521650 7 Cl pz 205 -1.337143 7 Cl px
127 1.327829 5 C px 131 1.061218 5 C px
Vector 74 Occ=0.000000D+00 E= 5.401836D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.837515 2 C s 101 0.781567 4 O s
131 0.704296 5 C px 126 -0.626806 5 C s
204 -0.531951 7 Cl s 215 -0.531618 7 Cl dxy
202 -0.512492 7 Cl py 201 0.497955 7 Cl px
206 0.479644 7 Cl py 214 0.445801 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.674573D-01
MO Center= 1.5D+00, -7.8D-01, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.266422 8 H s 126 -3.128514 5 C s
101 -1.663178 4 O s 151 -1.661037 6 Cl s
122 1.484946 5 C s 128 -1.352778 5 C py
127 -1.127742 5 C px 97 -1.014832 4 O s
221 -1.008761 8 H s 166 0.856010 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 5.765354D-01
MO Center= 1.6D+00, -7.1D-01, -9.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.406338 5 C s 39 -2.664469 2 C s
101 -2.383202 4 O s 130 -2.024963 5 C s
204 1.256613 7 Cl s 202 -1.198354 7 Cl py
127 -1.087602 5 C px 122 -1.009673 5 C s
14 0.911853 1 O s 132 -0.909159 5 C py
Vector 77 Occ=0.000000D+00 E= 5.850336D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302655 7 Cl py 203 -1.243909 7 Cl pz
201 -0.958267 7 Cl px 207 0.813734 7 Cl pz
206 -0.745807 7 Cl py 199 -0.670498 7 Cl py
200 0.621403 7 Cl pz 205 0.580208 7 Cl px
14 -0.464427 1 O s 198 0.438659 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.881728D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.705431 5 C py 222 -0.663070 8 H s
219 0.650723 7 Cl dzz 130 0.560395 5 C s
217 -0.551655 7 Cl dyy 206 -0.545578 7 Cl py
216 0.546082 7 Cl dxz 202 0.511102 7 Cl py
126 -0.469448 5 C s 39 0.433852 2 C s
Vector 79 Occ=0.000000D+00 E= 5.988715D-01
MO Center= 2.3D-01, 1.8D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.402982 2 C s 126 -4.335674 5 C s
130 3.490698 5 C s 151 2.258700 6 Cl s
35 -2.168557 2 C s 223 -2.035111 8 H s
72 -1.995970 3 O s 122 1.817751 5 C s
14 -1.754752 1 O s 132 1.291990 5 C py
Vector 80 Occ=0.000000D+00 E= 6.153225D-01
MO Center= 1.6D-01, -9.9D-02, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.033639 5 C s 223 -7.609137 8 H s
126 -6.215891 5 C s 39 -4.888629 2 C s
222 -2.599301 8 H s 122 2.527335 5 C s
133 2.225524 5 C pz 72 1.894717 3 O s
35 1.831433 2 C s 167 1.634710 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.254627D-01
MO Center= 4.3D-01, 2.3D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.425453 5 C s 223 -1.815881 8 H s
204 -1.618134 7 Cl s 101 -1.431275 4 O s
166 1.241088 6 Cl pz 126 -1.031105 5 C s
170 -0.935873 6 Cl pz 165 0.841110 6 Cl py
203 -0.789786 7 Cl pz 169 -0.736607 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.339289D-01
MO Center= 1.4D+00, -7.3D-01, -9.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.818980 5 C s 204 -3.641401 7 Cl s
126 3.268005 5 C s 223 -3.123929 8 H s
101 -3.097767 4 O s 188 2.210625 7 Cl s
39 1.719873 2 C s 43 1.600414 2 C s
131 1.451178 5 C px 14 -1.368082 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380927D-01
MO Center= 6.9D-01, -4.2D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.445032 5 C s 223 4.557219 8 H s
130 -2.960319 5 C s 122 -2.734383 5 C s
204 -2.326223 7 Cl s 188 1.976781 7 Cl s
133 -1.818060 5 C pz 43 -1.743544 2 C s
140 -1.502746 5 C dxx 143 -1.495818 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.611817D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.066366 5 C s 166 -1.601720 6 Cl pz
222 -1.597567 8 H s 72 1.531838 3 O s
188 1.490653 7 Cl s 41 1.457979 2 C py
223 -1.437366 8 H s 14 -1.135436 1 O s
126 0.860070 5 C s 129 0.860486 5 C pz
Vector 85 Occ=0.000000D+00 E= 6.724387D-01
MO Center= 8.9D-01, -9.3D-03, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.810782 7 Cl s 204 -5.542020 7 Cl s
130 4.209476 5 C s 187 -2.135292 7 Cl s
39 -1.787422 2 C s 131 1.758512 5 C px
43 1.511112 2 C s 164 -1.498372 6 Cl px
168 1.434816 6 Cl px 205 1.422578 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.881042D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.786656 2 C s 188 2.679913 7 Cl s
14 -2.415893 1 O s 204 -2.113162 7 Cl s
126 -1.905552 5 C s 35 -1.745421 2 C s
42 -1.395440 2 C pz 165 1.192205 6 Cl py
56 -1.053701 2 C dyy 130 0.950258 5 C s
Vector 87 Occ=0.000000D+00 E= 6.957892D-01
MO Center= -1.2D-01, 2.8D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.025274 2 C s 188 3.091003 7 Cl s
223 3.042301 8 H s 35 -3.013896 2 C s
204 -2.008237 7 Cl s 14 -1.863772 1 O s
53 -1.701956 2 C dxx 72 -1.644722 3 O s
56 -1.513090 2 C dyy 130 -1.495768 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034057D-01
MO Center= -1.0D+00, 9.1D-01, 9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.721540 2 C s 14 -3.070663 1 O s
35 -2.430649 2 C s 223 1.572402 8 H s
53 -1.477275 2 C dxx 41 1.288423 2 C py
58 -1.273463 2 C dzz 17 -1.202112 1 O pz
204 -1.195462 7 Cl s 130 -1.115275 5 C s
Vector 89 Occ=0.000000D+00 E= 7.050438D-01
MO Center= -9.6D-01, 5.3D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.368021 2 C s 126 -8.252959 5 C s
72 -4.151173 3 O s 35 -3.423909 2 C s
188 2.834269 7 Cl s 14 -2.584450 1 O s
122 2.468093 5 C s 222 2.356792 8 H s
43 2.226743 2 C s 130 2.119536 5 C s
Vector 90 Occ=0.000000D+00 E= 7.133853D-01
MO Center= -3.4D-01, 4.6D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.174276 2 C pz 72 -4.544602 3 O s
14 3.372564 1 O s 68 -3.376237 3 O s
39 3.020731 2 C s 10 2.985480 1 O s
130 2.488465 5 C s 151 -2.413296 6 Cl s
75 1.699972 3 O pz 223 -1.698326 8 H s
Vector 91 Occ=0.000000D+00 E= 7.253632D-01
MO Center= 1.7D-01, -3.2D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.155372 2 C s 126 8.813408 5 C s
188 -7.699723 7 Cl s 204 6.967362 7 Cl s
223 -3.864919 8 H s 72 -3.390645 3 O s
35 -3.198288 2 C s 187 2.719235 7 Cl s
122 -2.692672 5 C s 131 -2.280391 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361478D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.175470 2 C s 35 -2.406992 2 C s
126 -2.036003 5 C s 130 2.043652 5 C s
58 -1.548324 2 C dzz 53 -1.445941 2 C dxx
223 -1.251693 8 H s 40 1.212559 2 C px
14 -1.198968 1 O s 151 -1.184981 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.540772D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.741572 8 H s 151 3.285498 6 Cl s
130 -2.492921 5 C s 126 2.416289 5 C s
167 -2.420072 6 Cl s 39 -2.321586 2 C s
14 1.368725 1 O s 188 1.365456 7 Cl s
150 -1.176864 6 Cl s 180 -0.886202 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.675367D-01
MO Center= -2.3D-01, 2.8D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.828431 6 Cl s 223 7.615358 8 H s
130 -6.959962 5 C s 167 -5.193506 6 Cl s
42 -4.655703 2 C pz 72 3.970221 3 O s
126 -3.668246 5 C s 68 2.929867 3 O s
150 -2.895226 6 Cl s 222 2.555839 8 H s
Vector 95 Occ=0.000000D+00 E= 7.838388D-01
MO Center= 4.5D-01, -3.9D-01, -4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.602477 2 C pz 14 5.085131 1 O s
222 -4.374896 8 H s 72 -3.437680 3 O s
68 -3.331453 3 O s 151 3.308440 6 Cl s
10 3.033695 1 O s 204 2.361106 7 Cl s
130 -2.283934 5 C s 39 -2.206153 2 C s
Vector 96 Occ=0.000000D+00 E= 7.851718D-01
MO Center= -7.9D-01, 3.2D-01, 4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 7.090890 2 C pz 14 6.480430 1 O s
223 5.265333 8 H s 72 -4.817464 3 O s
10 4.059962 1 O s 68 -3.550073 3 O s
151 3.560857 6 Cl s 167 -3.319936 6 Cl s
188 3.249351 7 Cl s 39 -2.913897 2 C s
Vector 97 Occ=0.000000D+00 E= 8.182920D-01
MO Center= 2.4D-01, -6.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.758089 5 C s 101 -4.509700 4 O s
130 4.380050 5 C s 222 -3.757955 8 H s
223 -3.562581 8 H s 127 -3.156771 5 C px
42 -3.037505 2 C pz 14 -2.535049 1 O s
72 2.267015 3 O s 97 -2.191098 4 O s
Vector 98 Occ=0.000000D+00 E= 8.560744D-01
MO Center= 1.7D+00, -7.8D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.963634 7 Cl s 130 3.558698 5 C s
204 -2.493791 7 Cl s 151 -2.344144 6 Cl s
187 -2.003704 7 Cl s 97 1.834498 4 O s
223 -1.530024 8 H s 217 -1.382589 7 Cl dyy
201 -1.300012 7 Cl px 205 1.234587 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.584204D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.045974 5 C s 10 0.828561 1 O s
42 0.773049 2 C pz 129 -0.751241 5 C pz
223 -0.746204 8 H s 128 0.728406 5 C py
72 -0.694801 3 O s 143 -0.614056 5 C dyy
127 -0.529446 5 C px 142 0.499420 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.764303D-01
MO Center= 1.2D+00, -7.3D-01, -5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.959559 4 O s 129 2.841613 5 C pz
128 2.726670 5 C py 188 -2.641661 7 Cl s
151 -2.481069 6 Cl s 130 -2.450637 5 C s
126 -2.403934 5 C s 204 2.214053 7 Cl s
221 -1.893653 8 H s 97 1.162889 4 O s
Vector 101 Occ=0.000000D+00 E= 9.657521D-01
MO Center= -2.2D+00, 1.3D+00, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.302540 2 C pz 72 -3.970801 3 O s
14 3.591479 1 O s 68 -2.529460 3 O s
222 2.319110 8 H s 71 1.801764 3 O pz
10 1.729422 1 O s 13 1.455611 1 O pz
129 -1.393809 5 C pz 188 -1.346931 7 Cl s
Vector 102 Occ=0.000000D+00 E= 9.676708D-01
MO Center= -7.3D-01, 6.7D-01, 8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.592791 1 O s 222 -3.529935 8 H s
188 2.301518 7 Cl s 129 2.101332 5 C pz
13 1.951463 1 O pz 14 1.925295 1 O s
35 -1.930884 2 C s 58 -1.917057 2 C dzz
42 1.786459 2 C pz 68 1.708048 3 O s
Vector 103 Occ=0.000000D+00 E= 9.736737D-01
MO Center= 3.4D-01, -9.0D-02, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.244114 6 Cl s 222 -6.237246 8 H s
129 3.514465 5 C pz 68 -3.221232 3 O s
188 3.209988 7 Cl s 128 2.677339 5 C py
101 2.638472 4 O s 150 -2.442450 6 Cl s
126 2.224472 5 C s 58 2.003326 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.974235D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.872070 5 C dxy 142 -0.835345 5 C dxz
140 -0.722680 5 C dxx 144 -0.694341 5 C dyz
215 0.556156 7 Cl dxy 143 0.542503 5 C dyy
99 0.435996 4 O py 218 -0.427385 7 Cl dyz
202 -0.407664 7 Cl py 214 -0.399667 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030820D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.365412 2 C s 10 -5.585341 1 O s
68 -5.584033 3 O s 58 4.476736 2 C dzz
13 -3.953321 1 O pz 71 3.847358 3 O pz
72 -2.939450 3 O s 35 2.882128 2 C s
14 -2.648080 1 O s 151 -2.151681 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065886D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.166665 2 C dyz 12 1.440567 1 O py
70 -1.398015 3 O py 55 0.946480 2 C dxz
54 -0.771343 2 C dxy 126 0.773738 5 C s
11 0.740873 1 O px 58 0.740282 2 C dzz
69 -0.700144 3 O px 204 -0.640898 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099859D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.644209 2 C pz 72 -2.346857 3 O s
55 -2.209909 2 C dxz 14 2.095618 1 O s
11 -1.592466 1 O px 97 -1.549574 4 O s
57 1.300959 2 C dyz 222 1.243513 8 H s
69 1.165545 3 O px 68 -1.137196 3 O s
Vector 108 Occ=0.000000D+00 E= 1.128932D+00
MO Center= -1.4D-01, -1.7D+00, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.986539 4 O s 126 -5.279044 5 C s
128 3.318535 5 C py 130 -3.298885 5 C s
127 2.732795 5 C px 99 2.656856 4 O py
129 1.942428 5 C pz 223 1.912041 8 H s
98 1.757250 4 O px 97 1.741834 4 O s
Vector 109 Occ=0.000000D+00 E= 1.136613D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.336525 3 O s 10 5.109862 1 O s
14 -3.685202 1 O s 43 2.700689 2 C s
97 -2.664528 4 O s 72 -2.444303 3 O s
222 1.964485 8 H s 6 -1.654216 1 O s
64 -1.508102 3 O s 35 -1.415561 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141700D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.554542 3 O s 10 2.289578 1 O s
101 2.184831 4 O s 72 -2.061039 3 O s
43 1.211441 2 C s 128 1.197070 5 C py
127 0.938314 5 C px 222 -0.845089 8 H s
64 -0.834009 3 O s 97 0.833975 4 O s
Vector 111 Occ=0.000000D+00 E= 1.146021D+00
MO Center= -2.8D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.550091 4 O s 126 5.244665 5 C s
222 -5.203334 8 H s 130 4.523231 5 C s
223 -3.904058 8 H s 151 2.919122 6 Cl s
129 2.556604 5 C pz 128 2.408010 5 C py
10 2.279341 1 O s 101 -2.259854 4 O s
Vector 112 Occ=0.000000D+00 E= 1.166141D+00
MO Center= -7.4D-01, -2.6D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.988760 5 C s 130 -2.312252 5 C s
188 -2.299269 7 Cl s 97 -1.789394 4 O s
10 -1.693000 1 O s 223 1.696340 8 H s
14 1.664179 1 O s 98 -1.439179 4 O px
72 -1.155921 3 O s 144 1.008181 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171135D+00
MO Center= 2.6D-01, -3.4D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.154324 5 C s 188 -6.628211 7 Cl s
222 -3.253452 8 H s 130 -3.212963 5 C s
127 2.723380 5 C px 128 2.727451 5 C py
122 -2.454488 5 C s 97 2.289319 4 O s
187 2.257920 7 Cl s 151 2.218087 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182529D+00
MO Center= -3.9D-01, -7.8D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.482370 5 C s 223 -2.676673 8 H s
10 2.604274 1 O s 99 1.550408 4 O py
188 1.518655 7 Cl s 97 1.496752 4 O s
14 -1.315120 1 O s 43 1.284368 2 C s
103 -1.006512 4 O py 222 -0.993461 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227662D+00
MO Center= -7.1D-01, -8.0D-01, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.762778 7 Cl s 131 -2.020673 5 C px
133 1.779093 5 C pz 151 1.747432 6 Cl s
221 -1.637933 8 H s 144 1.565211 5 C dyz
98 -1.534169 4 O px 68 1.343946 3 O s
104 -1.323946 4 O pz 100 1.262767 4 O pz
Vector 116 Occ=0.000000D+00 E= 1.232822D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.497733 5 C s 12 -1.287941 1 O py
70 -1.277603 3 O py 74 1.030477 3 O py
16 1.020535 1 O py 45 -1.014445 2 C py
97 1.001842 4 O s 204 -0.828836 7 Cl s
223 -0.779401 8 H s 69 -0.670235 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238109D+00
MO Center= -1.7D+00, 3.8D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.481763 1 O s 68 -2.295334 3 O s
14 -2.206234 1 O s 72 2.083742 3 O s
126 -1.729322 5 C s 204 1.482608 7 Cl s
46 -1.434353 2 C pz 131 -1.352493 5 C px
133 1.213559 5 C pz 98 -1.097551 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250439D+00
MO Center= 5.2D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.916240 8 H s 131 0.910384 5 C px
98 0.895338 4 O px 145 -0.881098 5 C dzz
130 0.848219 5 C s 228 -0.754320 8 H py
68 0.741411 3 O s 102 -0.707898 4 O px
142 -0.655950 5 C dxz 167 0.643095 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286961D+00
MO Center= -1.7D+00, 8.1D-01, 7.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.271318 5 C s 97 4.974241 4 O s
130 2.785833 5 C s 39 2.569846 2 C s
72 -2.332827 3 O s 14 -2.212281 1 O s
43 2.150602 2 C s 10 2.097576 1 O s
68 1.892726 3 O s 204 -1.737971 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297659D+00
MO Center= 9.0D-02, -9.0D-01, -7.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.883331 4 O s 126 -7.992862 5 C s
128 3.458670 5 C py 127 2.503154 5 C px
129 2.250339 5 C pz 93 -2.142257 4 O s
151 -1.841463 6 Cl s 99 1.651300 4 O py
223 -1.598426 8 H s 14 1.449121 1 O s
Vector 121 Occ=0.000000D+00 E= 1.421544D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.332771 5 C s 129 -3.620099 5 C pz
222 3.247265 8 H s 151 -3.212642 6 Cl s
221 2.842601 8 H s 188 -2.562344 7 Cl s
101 -2.227001 4 O s 145 -2.237072 5 C dzz
128 -2.172251 5 C py 144 -1.620360 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511221D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.239107 2 C pz 10 14.874987 1 O s
68 -14.744736 3 O s 72 -7.269495 3 O s
14 7.027051 1 O s 13 4.145473 1 O pz
71 3.942296 3 O pz 40 -3.443114 2 C px
41 -3.163537 2 C py 6 -2.959288 1 O s
Vector 123 Occ=0.000000D+00 E= 1.530947D+00
MO Center= 4.3D-01, -9.8D-01, -7.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.390673 5 C s 122 -4.482932 5 C s
145 -3.545717 5 C dzz 10 -3.290860 1 O s
42 -3.015055 2 C pz 140 -2.973056 5 C dxx
143 -2.803609 5 C dyy 39 -2.599778 2 C s
68 2.536460 3 O s 101 -2.408836 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543060D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836349 2 C s 25 1.107520 1 O dxy
10 1.034977 1 O s 83 -1.022945 3 O dxy
42 0.820144 2 C pz 72 -0.713062 3 O s
35 -0.657849 2 C s 68 -0.607153 3 O s
58 -0.573352 2 C dzz 151 -0.553949 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548825D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.164640 5 C s 222 -1.259600 8 H s
10 1.207993 1 O s 42 1.202944 2 C pz
122 -1.150391 5 C s 68 -1.138089 3 O s
140 -0.881521 5 C dxx 151 0.812850 6 Cl s
145 -0.774027 5 C dzz 24 -0.665364 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559467D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.285307 2 C s 35 -8.187821 2 C s
58 -6.725791 2 C dzz 53 -5.947684 2 C dxx
56 -5.935327 2 C dyy 14 -5.576399 1 O s
72 -4.382056 3 O s 68 3.128255 3 O s
17 -1.991215 1 O pz 75 1.653055 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614464D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.483371 5 C s 122 -4.911745 5 C s
143 -4.714869 5 C dyy 140 -4.396577 5 C dxx
145 -3.966636 5 C dzz 97 2.712270 4 O s
130 -2.599640 5 C s 222 -2.327885 8 H s
188 2.287664 7 Cl s 223 2.012640 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682167D+00
MO Center= 7.4D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.330224 6 Cl s 221 3.692096 8 H s
144 -3.395512 5 C dyz 223 3.132354 8 H s
130 -2.449814 5 C s 229 -2.273403 8 H pz
39 -2.139335 2 C s 122 -2.148450 5 C s
222 1.829550 8 H s 167 -1.706431 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.756953D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942494 4 O dxy 116 0.748497 4 O dzz
115 -0.687330 4 O dyz 141 -0.626208 5 C dxy
111 -0.493216 4 O dxx 145 -0.489414 5 C dzz
144 0.441508 5 C dyz 140 0.392586 5 C dxx
228 -0.390299 8 H py 130 0.339412 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787946D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.869138 3 O dxy 25 0.843429 1 O dxy
188 -0.665518 7 Cl s 54 -0.602636 2 C dxy
27 -0.493300 1 O dyy 85 -0.481344 3 O dyy
24 0.443359 1 O dxx 82 0.432303 3 O dxx
26 0.392286 1 O dxz 84 0.362002 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793535D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.876374 6 Cl s 188 1.426884 7 Cl s
39 -1.134323 2 C s 83 -0.908900 3 O dxy
25 -0.903099 1 O dxy 54 0.695804 2 C dxy
167 -0.601785 6 Cl s 56 0.577811 2 C dyy
180 -0.512088 6 Cl dyy 182 -0.509574 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822209D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.345157 7 Cl s 204 -4.750430 7 Cl s
219 -3.215258 7 Cl dzz 217 -3.135303 7 Cl dyy
126 -3.010880 5 C s 214 -2.973595 7 Cl dxx
130 2.573347 5 C s 221 1.772887 8 H s
222 1.737323 8 H s 131 1.596222 5 C px
Vector 133 Occ=0.000000D+00 E= 1.918965D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.051314 7 Cl s 204 -4.338627 7 Cl s
214 -3.906078 7 Cl dxx 217 -3.594954 7 Cl dyy
219 -3.584024 7 Cl dzz 126 -3.018631 5 C s
151 -2.039748 6 Cl s 122 1.731740 5 C s
97 -1.696551 4 O s 130 1.660223 5 C s
Vector 134 Occ=0.000000D+00 E= 1.988717D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.154464 6 Cl s 182 -3.307072 6 Cl dzz
180 -3.287456 6 Cl dyy 177 -3.264606 6 Cl dxx
167 -2.231792 6 Cl s 58 2.173900 2 C dzz
222 -2.024625 8 H s 223 2.016035 8 H s
188 1.579058 7 Cl s 68 -1.570607 3 O s
Vector 135 Occ=0.000000D+00 E= 2.032334D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.163892 1 O dyz 86 -1.155621 3 O dyz
41 -0.572802 2 C py 151 -0.521151 6 Cl s
12 0.514084 1 O py 70 0.507705 3 O py
84 -0.431100 3 O dxz 25 -0.422043 1 O dxy
26 0.407689 1 O dxz 87 -0.383135 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037711D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.330022 6 Cl s 177 -3.070417 6 Cl dxx
182 -3.077748 6 Cl dzz 180 -3.061132 6 Cl dyy
223 2.692752 8 H s 58 -2.329137 2 C dzz
167 -2.243800 6 Cl s 10 2.015941 1 O s
130 -1.879584 5 C s 68 1.638166 3 O s
Vector 137 Occ=0.000000D+00 E= 2.059743D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.643972 6 Cl s 113 -1.136848 4 O dxz
114 1.065651 4 O dyy 142 -1.061249 5 C dxz
143 1.030758 5 C dyy 39 -0.972825 2 C s
99 0.845160 4 O py 100 -0.706190 4 O pz
145 -0.607954 5 C dzz 111 -0.581950 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.282618D+00
MO Center= 8.8D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.108220 5 C dyz 221 -3.094563 8 H s
151 1.891762 6 Cl s 145 1.820685 5 C dzz
130 -1.774241 5 C s 188 1.590696 7 Cl s
223 1.470447 8 H s 143 1.303005 5 C dyy
115 1.279711 4 O dyz 122 1.220848 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366590D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.890046 2 C dzz 68 -9.562876 3 O s
10 -9.508003 1 O s 35 7.636874 2 C s
13 -4.485922 1 O pz 55 -4.453711 2 C dxz
71 4.305030 3 O pz 57 -4.023409 2 C dyz
39 2.123033 2 C s 69 -1.718838 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383151D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450738 7 Cl py 196 1.350188 7 Cl py
200 1.223844 7 Cl pz 197 -1.138651 7 Cl pz
198 0.897431 7 Cl px 202 0.844051 7 Cl py
195 -0.836044 7 Cl px 203 -0.715860 7 Cl pz
58 -0.696742 2 C dzz 68 0.641902 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450632D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.648705 7 Cl pz 221 -1.639216 8 H s
197 -1.422024 7 Cl pz 199 1.095534 7 Cl py
196 -1.012617 7 Cl py 203 -0.928708 7 Cl pz
144 0.813187 5 C dyz 141 -0.777106 5 C dxy
202 -0.765678 7 Cl py 145 0.668665 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482370D+00
MO Center= -1.2D+00, 7.9D-01, 6.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.499044 2 C dyz 70 -1.466093 3 O py
86 1.434914 3 O dyz 28 1.396069 1 O dyz
42 1.322405 2 C pz 12 1.298454 1 O py
55 -1.202406 2 C dxz 97 -1.119006 4 O s
10 1.003388 1 O s 68 -0.901667 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484247D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.494871 2 C dxz 42 -1.711503 2 C pz
11 1.529183 1 O px 26 1.522538 1 O dxz
57 1.490558 2 C dyz 69 -1.368474 3 O px
58 1.336917 2 C dzz 84 1.311486 3 O dxz
10 -1.252109 1 O s 54 -1.184237 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.493186D+00
MO Center= 1.2D+00, -5.4D-01, -9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.229783 4 O s 57 1.759992 2 C dyz
122 -1.019497 5 C s 212 -0.995151 7 Cl dyz
130 0.966712 5 C s 198 0.899830 7 Cl px
127 0.722330 5 C px 195 -0.715152 7 Cl px
223 -0.715645 8 H s 112 0.706848 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501616D+00
MO Center= -5.0D-02, 4.2D-01, 9.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.890348 2 C dxz 42 -1.449730 2 C pz
162 1.387408 6 Cl py 57 -1.380350 2 C dyz
68 1.343894 3 O s 10 -1.312030 1 O s
159 -1.292066 6 Cl py 165 -0.862688 6 Cl py
26 0.817889 1 O dxz 11 0.807940 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503948D+00
MO Center= 2.2D+00, -6.6D-01, -1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.841456 7 Cl dyy 213 -0.738312 7 Cl dzz
217 -0.546960 7 Cl dyy 210 -0.532362 7 Cl dxz
57 0.520767 2 C dyz 162 0.518630 6 Cl py
97 0.496416 4 O s 219 0.492954 7 Cl dzz
159 -0.486719 6 Cl py 55 -0.437504 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521692D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.108221 4 O s 122 -1.316123 5 C s
126 1.210671 5 C s 144 -1.154703 5 C dyz
198 -1.134351 7 Cl px 98 0.980313 4 O px
195 0.954316 7 Cl px 145 -0.948636 5 C dzz
143 -0.889716 5 C dyy 212 -0.890989 7 Cl dyz
Vector 148 Occ=0.000000D+00 E= 2.536298D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156668 8 H s 130 2.143030 5 C s
161 1.451213 6 Cl px 97 -1.378699 4 O s
158 -1.312183 6 Cl px 58 1.065616 2 C dzz
55 -1.033313 2 C dxz 163 0.994801 6 Cl pz
164 -0.983513 6 Cl px 160 -0.922826 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566270D+00
MO Center= 1.0D+00, -9.2D-01, -8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.188963 4 O s 126 -3.969241 5 C s
101 1.701131 4 O s 99 1.656751 4 O py
221 -1.513197 8 H s 128 1.417327 5 C py
100 1.185335 4 O pz 115 1.134297 4 O dyz
124 1.122532 5 C py 112 1.086301 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593603D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.996770 7 Cl dxy 215 -0.795383 7 Cl dxy
212 -0.725692 7 Cl dyz 208 -0.688861 7 Cl dxx
218 0.581087 7 Cl dyz 214 0.572586 7 Cl dxx
210 -0.542133 7 Cl dxz 213 0.483438 7 Cl dzz
216 0.437652 7 Cl dxz 219 -0.360157 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606628D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.025716 6 Cl dxy 174 -0.658994 6 Cl dyy
178 -0.657869 6 Cl dxy 175 0.632786 6 Cl dyz
55 0.608680 2 C dxz 171 0.584458 6 Cl dxx
204 0.470440 7 Cl s 177 -0.443395 6 Cl dxx
222 -0.425521 8 H s 173 0.401795 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622621D+00
MO Center= -3.4D-01, 1.5D-01, 6.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.165393 4 O s 151 2.128785 6 Cl s
68 -1.958868 3 O s 58 -1.523726 2 C dzz
222 -1.358078 8 H s 128 1.218024 5 C py
99 1.184533 4 O py 163 1.179614 6 Cl pz
126 -1.144003 5 C s 129 1.146208 5 C pz
Vector 153 Occ=0.000000D+00 E= 2.633160D+00
MO Center= 5.9D-02, 2.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.566743 8 H s 39 1.452624 2 C s
58 -1.130259 2 C dzz 97 -1.054515 4 O s
151 -1.042484 6 Cl s 163 -0.810925 6 Cl pz
166 0.733724 6 Cl pz 129 -0.719005 5 C pz
160 0.707030 6 Cl pz 180 0.707578 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651991D+00
MO Center= 8.5D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.634291 1 O s 42 1.239071 2 C pz
173 1.242588 6 Cl dxz 68 -1.199872 3 O s
172 -1.037520 6 Cl dxy 179 -0.838722 6 Cl dxz
13 0.816059 1 O pz 14 0.813916 1 O s
39 0.771512 2 C s 178 0.709030 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662760D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706823 2 C s 10 -2.704996 1 O s
58 -2.290301 2 C dzz 14 -1.607907 1 O s
13 -1.421511 1 O pz 6 1.252945 1 O s
55 1.242658 2 C dxz 42 -1.056138 2 C pz
27 0.979417 1 O dyy 64 0.969176 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680604D+00
MO Center= -1.1D-01, 4.0D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.733729 3 O s 42 -1.889167 2 C pz
10 -1.660699 1 O s 71 -1.391088 3 O pz
72 1.342039 3 O s 97 1.345039 4 O s
172 -0.898867 6 Cl dxy 14 -0.873522 1 O s
38 -0.865917 2 C pz 173 -0.787495 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.708874D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.915098 4 O s 188 -3.590012 7 Cl s
122 -2.389226 5 C s 127 2.003576 5 C px
128 1.995989 5 C py 99 1.930963 4 O py
98 1.771414 4 O px 222 -1.431785 8 H s
221 1.392031 8 H s 101 1.381595 4 O s
Vector 158 Occ=0.000000D+00 E= 2.751854D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.379977 1 O s 68 -8.302012 3 O s
42 7.841091 2 C pz 72 -4.358689 3 O s
14 4.321035 1 O s 13 3.557118 1 O pz
71 3.361342 3 O pz 38 3.031625 2 C pz
40 -1.796598 2 C px 41 -1.621924 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813271D+00
MO Center= 1.4D+00, -6.8D-01, -7.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.625428 4 O s 188 3.111575 7 Cl s
126 -2.490283 5 C s 98 1.523521 4 O px
144 -1.453001 5 C dyz 129 1.311741 5 C pz
99 1.116005 4 O py 128 1.110282 5 C py
204 -1.085048 7 Cl s 219 -1.057536 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.828998D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.272885 5 C py 68 -1.218224 3 O s
42 1.154180 2 C pz 10 0.978641 1 O s
125 -0.930007 5 C pz 120 -0.883477 5 C py
121 0.723339 5 C pz 129 0.722913 5 C pz
14 0.711362 1 O s 72 -0.646000 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872462D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.704777 2 C py 33 -1.132400 2 C py
41 -0.816815 2 C py 36 0.769936 2 C px
188 0.682054 7 Cl s 32 -0.506387 2 C px
38 0.485345 2 C pz 97 0.446948 4 O s
28 -0.429787 1 O dyz 42 -0.413594 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886104D+00
MO Center= 4.8D-01, -6.2D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.150300 4 O s 222 -2.682566 8 H s
151 2.209210 6 Cl s 188 2.109234 7 Cl s
129 1.800712 5 C pz 122 -1.728591 5 C s
128 1.584630 5 C py 98 1.291093 4 O px
144 -1.257473 5 C dyz 99 1.051982 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950203D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.717901 2 C px 32 -1.092269 2 C px
58 -1.086399 2 C dzz 188 -1.074001 7 Cl s
35 -1.040874 2 C s 40 -0.997231 2 C px
223 -0.972080 8 H s 68 0.915495 3 O s
10 0.876320 1 O s 97 -0.787482 4 O s
Vector 164 Occ=0.000000D+00 E= 3.062574D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.890001 4 O s 130 5.113718 5 C s
221 4.865450 8 H s 223 -3.710183 8 H s
101 -3.144487 4 O s 122 -3.042618 5 C s
140 -2.071241 5 C dxx 145 -1.625526 5 C dzz
188 1.567902 7 Cl s 229 -1.545139 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147590D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.858437 3 O s 10 4.465447 1 O s
72 -2.671334 3 O s 14 -2.628939 1 O s
43 2.137307 2 C s 87 -2.038503 3 O dzz
29 -1.911533 1 O dzz 82 -1.879444 3 O dxx
85 -1.846360 3 O dyy 39 1.813397 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176490D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.547444 4 O s 101 -2.755582 4 O s
114 -2.337080 4 O dyy 116 -2.261025 4 O dzz
111 -2.135296 4 O dxx 221 -1.902146 8 H s
93 -1.342016 4 O s 123 -1.238222 5 C px
141 1.236100 5 C dxy 122 1.218363 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221421D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.985962 1 O s 68 -4.646630 3 O s
38 -2.971278 2 C pz 29 -2.220128 1 O dzz
87 2.030070 3 O dzz 27 -1.643379 1 O dyy
24 -1.600229 1 O dxx 82 1.540860 3 O dxx
85 1.484238 3 O dyy 14 -1.458750 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271490D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327370 2 C dxy 50 -0.683516 2 C dyy
54 -0.657516 2 C dxy 47 0.619395 2 C dxx
49 0.555098 2 C dxz 97 -0.543302 4 O s
222 0.444919 8 H s 223 0.416287 8 H s
56 0.325409 2 C dyy 53 -0.319812 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332087D+00
MO Center= 7.6D-01, -1.1D+00, -9.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.874493 5 C dxy 139 0.838866 5 C dzz
138 -0.621650 5 C dyz 141 -0.574712 5 C dxy
145 -0.529306 5 C dzz 137 -0.482795 5 C dyy
144 0.431708 5 C dyz 68 0.388827 3 O s
134 -0.356365 5 C dxx 48 -0.342211 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345027D+00
MO Center= 5.7D-01, -9.2D-01, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.744268 4 O s 221 1.709440 8 H s
144 -1.439177 5 C dyz 123 1.312695 5 C px
151 -1.177507 6 Cl s 101 -1.150128 4 O s
125 -1.107794 5 C pz 198 1.073978 7 Cl px
130 1.013390 5 C s 111 -0.965364 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355722D+00
MO Center= -1.7D+00, 8.7D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.271843 4 O s 48 -1.151285 2 C dxy
10 0.962881 1 O s 130 0.966249 5 C s
221 0.880931 8 H s 223 -0.851434 8 H s
68 0.813758 3 O s 151 0.771964 6 Cl s
144 -0.745853 5 C dyz 54 0.665454 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.438674D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.998517 5 C dxz 137 -0.811239 5 C dyy
134 0.681294 5 C dxx 135 -0.582209 5 C dxy
138 0.522447 5 C dyz 142 -0.436959 5 C dxz
141 0.341717 5 C dxy 140 -0.339063 5 C dxx
113 0.333981 4 O dxz 143 0.332303 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478505D+00
MO Center= 9.6D-01, -1.1D+00, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.668478 4 O s 126 3.338810 5 C s
142 -2.028110 5 C dxz 222 -1.660456 8 H s
128 1.622591 5 C py 122 -1.593226 5 C s
143 -1.480915 5 C dyy 221 -1.465165 8 H s
188 -1.325483 7 Cl s 141 -1.287360 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492364D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.580470 2 C dyz 28 0.722871 1 O dyz
86 0.714570 3 O dyz 49 0.534155 2 C dxz
48 -0.516945 2 C dxy 52 0.497794 2 C dzz
50 -0.351881 2 C dyy 12 0.318128 1 O py
70 -0.317797 3 O py 83 -0.282717 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519628D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.927099 1 O s 68 -2.929906 3 O s
42 2.117784 2 C pz 49 1.639140 2 C dxz
51 -0.770999 2 C dyz 26 0.755587 1 O dxz
87 0.695939 3 O dzz 14 0.681495 1 O s
72 -0.677719 3 O s 24 -0.644630 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562308D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.362912 5 C s 97 -1.724043 4 O s
188 -1.693261 7 Cl s 122 -1.594702 5 C s
221 1.420954 8 H s 145 -1.353577 5 C dzz
143 -1.224648 5 C dyy 135 -1.130260 5 C dxy
136 0.972403 5 C dxz 141 0.860886 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.675832D+00
MO Center= 8.0D-01, -1.0D+00, -7.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.351939 5 C s 221 2.979422 8 H s
122 -2.860130 5 C s 68 -2.302161 3 O s
125 -2.078723 5 C pz 145 -2.036139 5 C dzz
10 1.955536 1 O s 229 -1.894619 8 H pz
42 1.495676 2 C pz 124 -1.429573 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691578D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.679829 1 O s 68 -12.614408 3 O s
42 8.897072 2 C pz 38 4.826958 2 C pz
13 3.750373 1 O pz 71 3.685036 3 O pz
14 2.900684 1 O s 72 -2.910025 3 O s
40 -2.044069 2 C px 41 -1.830932 2 C py
Vector 179 Occ=0.000000D+00 E= 3.921606D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.167429 8 H s 124 -1.904226 5 C py
126 -1.771464 5 C s 125 -1.652812 5 C pz
144 -1.414961 5 C dyz 135 1.094243 5 C dxy
229 -1.062105 8 H pz 228 -0.929819 8 H py
127 0.865795 5 C px 130 -0.855583 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000413D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.102726 2 C s 58 1.731881 2 C dzz
35 -1.440848 2 C s 52 -1.373633 2 C dzz
55 -1.335689 2 C dxz 57 -1.217968 2 C dyz
56 -1.078316 2 C dyy 53 -1.048652 2 C dxx
49 0.836358 2 C dxz 51 0.773094 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087684D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.034694 1 O s 68 -0.887851 3 O s
42 0.823772 2 C pz 225 0.826608 8 H py
226 -0.699177 8 H pz 229 0.673304 8 H pz
228 -0.662802 8 H py 224 -0.553743 8 H px
227 0.462271 8 H px 39 -0.418905 2 C s
Vector 182 Occ=0.000000D+00 E= 4.226903D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.791028 4 O s 126 -2.509351 5 C s
101 1.321936 4 O s 127 1.279485 5 C px
227 -1.229618 8 H px 221 -1.207547 8 H s
128 1.158627 5 C py 224 1.021184 8 H px
125 0.962248 5 C pz 124 0.928999 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653744D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.823796 7 Cl s 187 6.868205 7 Cl s
214 -4.225976 7 Cl dxx 217 -4.242618 7 Cl dyy
219 -4.234347 7 Cl dzz 186 -3.719438 7 Cl s
204 -3.261445 7 Cl s 208 -3.196875 7 Cl dxx
211 -3.197518 7 Cl dyy 213 -3.198436 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760759D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.840255 6 Cl s 150 6.447037 6 Cl s
182 -4.020710 6 Cl dzz 180 -3.953479 6 Cl dyy
177 -3.903934 6 Cl dxx 149 -3.464838 6 Cl s
171 -2.996380 6 Cl dxx 174 -2.973471 6 Cl dyy
176 -2.953855 6 Cl dzz 223 1.961596 8 H s
Vector 185 Occ=0.000000D+00 E= 4.851888D+00
MO Center= 6.9D-01, -7.4D-01, -2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.848546 6 Cl s 150 2.638410 6 Cl s
177 -1.584641 6 Cl dxx 180 -1.545646 6 Cl dyy
223 1.498393 8 H s 182 -1.449375 6 Cl dzz
130 -1.402178 5 C s 149 -1.409105 6 Cl s
222 1.349131 8 H s 167 -1.257700 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086676D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002522 1 O py 66 0.976075 3 O py
4 -0.804826 1 O py 62 -0.782759 3 O py
12 -0.709606 1 O py 70 -0.705868 3 O py
130 0.438828 5 C s 7 0.435508 1 O px
65 0.434836 3 O px 16 0.390498 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120337D+00
MO Center= 9.3D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.045307 4 O py 96 -0.889018 4 O pz
91 -0.843652 4 O py 92 0.717598 4 O pz
99 -0.683103 4 O py 94 -0.639509 4 O px
100 0.595150 4 O pz 90 0.515871 4 O px
98 0.442938 4 O px 103 0.386555 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131128D+00
MO Center= -2.5D+00, 1.3D+00, 9.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.979589 1 O px 65 0.964363 3 O px
151 0.911161 6 Cl s 39 -0.779734 2 C s
3 -0.773186 1 O px 61 -0.759056 3 O px
11 -0.751988 1 O px 130 -0.754968 5 C s
69 -0.720075 3 O px 150 0.619650 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166350D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.960465 3 O py 8 0.886072 1 O py
62 0.772414 3 O py 4 -0.713568 1 O py
7 0.578468 1 O px 3 -0.463216 1 O px
65 -0.449687 3 O px 70 0.415575 3 O py
151 0.412265 6 Cl s 51 0.398893 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192123D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.539421 2 C pz 68 -1.530412 3 O s
10 1.462031 1 O s 14 1.034699 1 O s
7 -0.956313 1 O px 65 0.956361 3 O px
72 -0.849781 3 O s 61 -0.765637 3 O px
3 0.757578 1 O px 66 -0.575831 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244404D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.052311 7 Cl s 204 -1.491937 7 Cl s
94 -1.156569 4 O px 96 1.055533 4 O pz
131 0.994214 5 C px 90 0.905951 4 O px
98 0.885485 4 O px 133 -0.813933 5 C pz
92 -0.806293 4 O pz 217 -0.627460 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.201193D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.945438 2 C pz 9 1.612982 1 O pz
67 1.616459 3 O pz 29 1.011282 1 O dzz
87 -1.012136 3 O dzz 5 -0.881304 1 O pz
63 -0.885644 3 O pz 36 -0.667868 2 C px
37 -0.611201 2 C py 71 0.505487 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.288309D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.595549 5 C s 126 -2.214377 5 C s
124 -1.860349 5 C py 95 -1.717825 4 O py
97 -1.612638 4 O s 143 1.393805 5 C dyy
123 -1.381831 5 C px 94 -1.329401 4 O px
112 -1.281049 4 O dxy 125 -1.200273 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645306D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.181562 2 C dzz 35 6.154335 2 C s
68 -4.641286 3 O s 10 -4.603608 1 O s
39 -3.559625 2 C s 55 -2.479908 2 C dxz
13 -2.412068 1 O pz 71 2.357323 3 O pz
57 -2.266843 2 C dyz 53 1.996306 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765862D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.025443 1 O dxy 77 -0.939857 3 O dxy
79 0.490428 3 O dyy 25 -0.475186 1 O dxy
78 -0.437044 3 O dxz 83 0.436963 3 O dxy
18 0.416159 1 O dxx 21 -0.417464 1 O dyy
76 -0.396099 3 O dxx 20 0.343968 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767603D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.881148 3 O dxy 19 0.838148 1 O dxy
18 -0.534844 1 O dxx 21 0.490329 1 O dyy
76 0.468106 3 O dxx 79 -0.469602 3 O dyy
80 -0.469723 3 O dyz 83 0.411414 3 O dxy
25 -0.390048 1 O dxy 22 0.334189 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855377D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.067044 4 O dxy 110 0.810232 4 O dzz
109 -0.778970 4 O dyz 105 -0.573511 4 O dxx
112 -0.544855 4 O dxy 116 -0.413048 4 O dzz
115 0.398094 4 O dyz 111 0.293434 4 O dxx
108 -0.236732 4 O dyy 141 0.177182 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872462D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.965832 3 O dxy 19 0.956672 1 O dxy
83 -0.509966 3 O dxy 25 -0.504209 1 O dxy
21 -0.492798 1 O dyy 79 -0.474221 3 O dyy
18 0.437005 1 O dxx 76 0.436600 3 O dxx
20 0.408383 1 O dxz 78 0.385460 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877180D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.916689 1 O dxy 77 0.919842 3 O dxy
18 -0.504330 1 O dxx 76 -0.486392 3 O dxx
25 -0.483677 1 O dxy 83 -0.484890 3 O dxy
21 0.469319 1 O dyy 79 0.460433 3 O dyy
80 0.411804 3 O dyz 22 0.392935 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905481D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.539832 4 O dxz 113 -0.916577 4 O dxz
109 -0.881023 4 O dyz 221 0.734874 8 H s
130 0.726128 5 C s 142 0.615259 5 C dxz
108 0.481924 4 O dyy 126 -0.453406 5 C s
128 -0.446668 5 C py 101 -0.422933 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037746D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.148441 1 O dyz 80 -1.147384 3 O dyz
28 -0.756402 1 O dyz 86 0.756073 3 O dyz
19 -0.396653 1 O dxy 78 -0.392732 3 O dxz
20 0.371658 1 O dxz 81 -0.360126 3 O dzz
23 0.358281 1 O dzz 77 0.349184 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074777D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.034602 4 O dxz 108 -0.975638 4 O dyy
113 -0.726190 4 O dxz 114 0.685783 4 O dyy
105 0.520186 4 O dxx 110 0.455990 4 O dzz
111 -0.363803 4 O dxx 142 -0.338342 5 C dxz
143 0.336918 5 C dyy 116 -0.322784 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078518D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.183706 2 C dzz 35 1.498609 2 C s
10 -1.485825 1 O s 68 -1.486727 3 O s
78 -1.201374 3 O dxz 20 1.174726 1 O dxz
84 0.905946 3 O dxz 55 -0.804566 2 C dxz
26 -0.775476 1 O dxz 13 -0.752274 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.218402D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.501220 4 O dyz 97 1.365525 4 O s
115 1.240326 4 O dyz 140 -0.850536 5 C dxx
100 0.749833 4 O pz 144 0.751453 5 C dyz
111 -0.734652 4 O dxx 105 0.707612 4 O dxx
130 -0.611204 5 C s 99 0.572740 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295414D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.346362 3 O s 10 4.324447 1 O s
42 3.784782 2 C pz 38 2.647108 2 C pz
14 2.127462 1 O s 72 -2.106884 3 O s
71 1.921063 3 O pz 13 1.901026 1 O pz
40 -0.856586 2 C px 87 -0.849423 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312562D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.858044 4 O s 145 -1.733026 5 C dzz
126 1.696127 5 C s 106 -1.637873 4 O dxy
143 -1.583528 5 C dyy 112 1.427714 4 O dxy
98 1.358414 4 O px 221 1.292838 8 H s
144 -1.284958 5 C dyz 99 1.205752 4 O py
Vector 207 Occ=0.000000D+00 E= 7.358882D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.577807 2 C dyz 80 -1.133936 3 O dyz
86 1.115481 3 O dyz 22 -1.109169 1 O dyz
28 1.087804 1 O dyz 55 0.704164 2 C dxz
70 -0.674720 3 O py 12 0.655681 1 O py
20 -0.554251 1 O dxz 54 -0.552655 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367553D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.642987 2 C dxz 78 -1.241058 3 O dxz
84 1.243560 3 O dxz 20 -1.129366 1 O dxz
26 1.110182 1 O dxz 57 -0.952737 2 C dyz
22 0.780677 1 O dyz 28 -0.778669 1 O dyz
69 -0.748908 3 O px 11 0.650338 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485296D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.073965 2 C s 35 1.879667 2 C s
68 1.564626 3 O s 10 1.513775 1 O s
50 -1.350927 2 C dyy 47 -1.343081 2 C dxx
53 -1.046998 2 C dxx 56 -1.049771 2 C dyy
9 -0.714721 1 O pz 67 0.694720 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.919339D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.821108 5 C s 122 6.369329 5 C s
134 -3.110358 5 C dxx 137 -3.120302 5 C dyy
139 -3.094094 5 C dzz 140 -2.591544 5 C dxx
143 -2.520050 5 C dyy 145 -2.493517 5 C dzz
118 -1.761911 5 C s 130 -1.424961 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076664D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.515747 2 C s 35 4.932917 2 C s
58 -3.845078 2 C dzz 52 -3.195374 2 C dzz
53 -2.999616 2 C dxx 56 -2.999379 2 C dyy
47 -2.950786 2 C dxx 50 -2.945158 2 C dyy
31 -1.693322 2 C s 14 -1.605171 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446118D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935224 7 Cl s 188 4.802125 7 Cl s
185 -3.136030 7 Cl s 208 -2.603916 7 Cl dxx
211 -2.601050 7 Cl dyy 213 -2.602021 7 Cl dzz
217 -1.968831 7 Cl dyy 219 -1.965404 7 Cl dzz
214 -1.954041 7 Cl dxx 204 -1.519685 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458459D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961905 6 Cl s 151 4.615595 6 Cl s
148 -3.135819 6 Cl s 171 -2.597914 6 Cl dxx
174 -2.595990 6 Cl dyy 176 -2.596157 6 Cl dzz
177 -1.936496 6 Cl dxx 180 -1.940898 6 Cl dyy
182 -1.940834 6 Cl dzz 149 1.350512 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775746D+01
MO Center= 5.2D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.430167 4 O s 97 5.798797 4 O s
105 -3.159954 4 O dxx 108 -3.158052 4 O dyy
110 -3.162734 4 O dzz 111 -2.535050 4 O dxx
116 -2.534123 4 O dzz 114 -2.516298 4 O dyy
101 -1.909540 4 O s 89 -1.899643 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778539D+01
MO Center= -2.4D+00, 1.2D+00, 9.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.522329 3 O s 6 5.233369 1 O s
68 3.837696 3 O s 10 3.422143 1 O s
76 -2.314378 3 O dxx 79 -2.314501 3 O dyy
93 -2.311996 4 O s 81 -2.284689 3 O dzz
18 -2.182018 1 O dxx 21 -2.180851 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789980D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.766636 1 O s 68 -6.583466 3 O s
6 5.237160 1 O s 64 -4.991282 3 O s
42 3.064404 2 C pz 23 -2.415065 1 O dzz
18 -2.391061 1 O dxx 21 -2.391512 1 O dyy
81 2.311982 3 O dzz 76 2.287301 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593769D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369024 7 Cl py 190 2.345658 7 Cl py
194 -2.005416 7 Cl pz 191 -1.985639 7 Cl pz
196 -1.664235 7 Cl py 192 -1.481087 7 Cl px
189 -1.466478 7 Cl px 197 1.408836 7 Cl pz
195 1.040449 7 Cl px 199 0.864588 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605227D+01
MO Center= 9.6D-01, -5.5D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.496815 6 Cl py 153 2.471908 6 Cl py
159 -1.752493 6 Cl py 194 1.346879 7 Cl pz
191 1.335012 7 Cl pz 193 1.290792 7 Cl py
190 1.279397 7 Cl py 155 1.168481 6 Cl px
152 1.156872 6 Cl px 197 -0.954749 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.610999D+01
MO Center= 1.9D+00, -4.8D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.010897 7 Cl pz 191 1.994170 7 Cl pz
193 1.976364 7 Cl py 190 1.959919 7 Cl py
156 -1.610232 6 Cl py 153 -1.595008 6 Cl py
197 -1.430750 7 Cl pz 196 -1.406005 7 Cl py
159 1.135019 6 Cl py 157 1.031726 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620695D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.793684 6 Cl px 152 2.769732 6 Cl px
158 -1.983755 6 Cl px 157 1.942867 6 Cl pz
154 1.926188 6 Cl pz 160 -1.378559 6 Cl pz
161 1.074049 6 Cl px 223 -0.875033 8 H s
163 0.734144 6 Cl pz 130 0.726098 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651515D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.518765 6 Cl pz 154 2.503987 6 Cl pz
160 -1.825227 6 Cl pz 156 1.718884 6 Cl py
153 1.708818 6 Cl py 155 -1.624266 6 Cl px
152 -1.614734 6 Cl px 159 -1.246056 6 Cl py
158 1.177704 6 Cl px 163 1.021715 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689460D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.117934 7 Cl px 192 3.121021 7 Cl px
195 -2.365468 7 Cl px 198 1.552994 7 Cl px
191 -1.400414 7 Cl pz 194 -1.401796 7 Cl pz
197 1.062453 7 Cl pz 190 0.763373 7 Cl py
193 0.764126 7 Cl py 200 -0.697878 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512167D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.824223 5 C s 122 5.444420 5 C s
118 -4.496343 5 C s 140 -3.123335 5 C dxx
145 -2.932775 5 C dzz 143 -2.880311 5 C dyy
134 -2.721593 5 C dxx 139 -2.731509 5 C dzz
137 -2.698443 5 C dyy 117 2.533768 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545983D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.032306 2 C s 35 5.337977 2 C s
31 -4.530986 2 C s 53 -3.336828 2 C dxx
56 -3.350472 2 C dyy 47 -2.805579 2 C dxx
50 -2.804881 2 C dyy 58 -2.598977 2 C dzz
52 -2.561084 2 C dzz 30 2.542227 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691066D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.891722 4 O s 93 5.242457 4 O s
89 -4.252368 4 O s 88 2.667668 4 O s
111 -2.346691 4 O dxx 114 -2.332484 4 O dyy
116 -2.340902 4 O dzz 105 -2.290133 4 O dxx
108 -2.289281 4 O dyy 110 -2.292383 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709765D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.926592 3 O s 6 3.762612 1 O s
68 3.769379 3 O s 10 3.419921 1 O s
60 -3.093389 3 O s 2 -2.943399 1 O s
59 1.935266 3 O s 1 1.841408 1 O s
76 -1.680374 3 O dxx 79 -1.680197 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762651D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.926826 1 O s 68 -6.743652 3 O s
6 3.520897 1 O s 64 -3.347006 3 O s
42 3.314224 2 C pz 2 -3.161815 1 O s
60 3.023472 3 O s 24 -2.020901 1 O dxx
27 -2.021818 1 O dyy 1 1.966155 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212376D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976040 7 Cl s 185 -1.762891 7 Cl s
183 -1.553021 7 Cl s 187 1.105046 7 Cl s
188 1.079301 7 Cl s 186 0.782115 7 Cl s
208 -0.616609 7 Cl dxx 211 -0.616032 7 Cl dyy
213 -0.616232 7 Cl dzz 217 -0.438188 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213613D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.975984 6 Cl s 148 -1.762572 6 Cl s
146 -1.553009 6 Cl s 150 1.111360 6 Cl s
151 1.040138 6 Cl s 149 0.782643 6 Cl s
171 -0.615567 6 Cl dxx 174 -0.615171 6 Cl dyy
176 -0.615190 6 Cl dzz 177 -0.431707 6 Cl dxx
center of mass
--------------
x = 0.02708109 y = 0.00188065 z = -0.00158969
moments of inertia (a.u.)
------------------
2109.119211623914 1021.653726621338 1175.160236065763
1021.653726621338 3363.664360801195 -782.643130582949
1175.160236065763 -782.643130582949 2906.351367436604
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.812473 -0.409967 -0.409967 0.007461
1 0 1 0 0.023633 0.012572 0.012572 -0.001510
1 0 0 1 -1.173162 -0.588473 -0.588473 0.003784
2 2 0 0 -51.376703 -540.213414 -540.213414 1029.050124
2 1 1 0 2.642428 255.285948 255.285948 -507.929468
2 1 0 1 5.088714 292.481055 292.481055 -579.873396
2 0 2 0 -46.971597 -229.607583 -229.607583 412.243570
2 0 1 1 -5.500156 -196.664250 -196.664250 387.828343
2 0 0 2 -57.337850 -344.472564 -344.472564 631.607278
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.603362 3.378388 0.080679 0.000093 -0.000070 -0.000079
2 C -4.956247 2.893202 2.192740 0.000154 0.000000 0.000436
3 O -5.553988 2.508925 4.270497 -0.000166 -0.000006 -0.000262
4 O 0.616139 -4.012574 -3.049058 -0.000025 -0.000372 -0.000383
5 C 1.857540 -2.444903 -2.095860 -0.000182 0.000296 0.000477
6 Cl 0.428993 0.681609 2.908242 -0.000143 0.000187 0.000144
7 Cl 5.065219 -1.649853 -3.532634 0.000172 -0.000078 -0.000224
8 H 1.527800 -1.229065 -0.379759 0.000096 0.000042 -0.000108
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.44 |
----------------------------------------
| WALL | 0.01 | 10.46 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1223.18769768 -6.5D-08 0.00048 0.00022 0.00032 0.00083 234.5
ok ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 235.7
Time prior to 1st pass: 235.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876983771 -1.56D+03 1.67D-05 1.39D-05 241.2
d= 0,ls=0.0,diis 2 -1223.1876997217 -1.34D-06 8.77D-06 4.85D-06 246.6
d= 0,ls=0.0,diis 3 -1223.1876993835 3.38D-07 4.83D-06 8.77D-06 252.0
Total DFT energy = -1223.187699383486
One electron energy = -2373.983105498338
Coulomb energy = 903.941864355941
Exchange-Corr. energy = -93.592904910531
Nuclear repulsion energy = 340.446446669442
Numeric. integr. density = 72.000003834184
Total iterative time = 16.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014151D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907567D+01
MO Center= -2.9D+00, 1.3D+00, 2.2D+00, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.551045 3 O s 60 0.462037 3 O s
1 -0.042156 1 O s 68 0.040440 3 O s
2 -0.035248 1 O s
Vector 4 Occ=2.000000D+00 E=-1.907553D+01
MO Center= -2.4D+00, 1.8D+00, 5.6D-02, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551043 1 O s 2 0.462045 1 O s
59 0.042126 3 O s 10 0.038489 1 O s
60 0.035421 3 O s
Vector 5 Occ=2.000000D+00 E=-1.905598D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463490 4 O s
97 0.033157 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023273D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453203 2 C s
39 0.087986 2 C s 35 0.031635 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019002D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565114 5 C s 118 0.453581 5 C s
126 0.069269 5 C s 122 0.029478 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329245D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500770 7 Cl s
184 -0.327286 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199939D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612405 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091821D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095394 7 Cl px 191 -0.504582 7 Cl pz
192 0.296186 7 Cl px 190 0.259157 7 Cl py
194 -0.136436 7 Cl pz 193 0.070074 7 Cl py
195 0.046954 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085512D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855784 7 Cl py 191 -0.712926 7 Cl pz
189 -0.530870 7 Cl px 193 0.231343 7 Cl py
194 -0.192724 7 Cl pz 192 -0.143509 7 Cl px
196 0.036281 7 Cl py 197 -0.030224 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084240D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871516 7 Cl pz 190 0.850276 7 Cl py
194 0.235589 7 Cl pz 193 0.229847 7 Cl py
189 0.200287 7 Cl px 192 0.054142 7 Cl px
197 0.036840 7 Cl pz 196 0.035941 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958515D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.823619 6 Cl pz 153 0.716216 6 Cl py
152 -0.575249 6 Cl px 157 0.222663 6 Cl pz
156 0.193627 6 Cl py 155 -0.155518 6 Cl px
160 0.035032 6 Cl pz 159 0.030465 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957947D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.922082 6 Cl px 154 0.799947 6 Cl pz
155 0.249276 6 Cl px 157 0.216258 6 Cl pz
153 -0.179318 6 Cl py 156 -0.048477 6 Cl py
158 0.039178 6 Cl px 160 0.033992 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957611D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988526 6 Cl py 152 0.584085 6 Cl px
154 -0.451671 6 Cl pz 156 0.267234 6 Cl py
155 0.157900 6 Cl px 157 -0.122103 6 Cl pz
159 0.041982 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032113D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.329940 1 O s 64 0.329214 3 O s
35 0.317902 2 C s 39 0.181463 2 C s
10 0.146184 1 O s 68 0.146595 3 O s
31 -0.126617 2 C s 2 -0.113633 1 O s
60 -0.113409 3 O s 30 -0.087279 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917463D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367730 1 O s 64 -0.368428 3 O s
10 0.238008 1 O s 68 -0.238311 3 O s
34 -0.160538 2 C pz 38 -0.151771 2 C pz
2 -0.124960 1 O s 60 0.125186 3 O s
9 0.091724 1 O pz 67 0.090417 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.899817D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494056 4 O s 97 0.280167 4 O s
122 0.222984 5 C s 89 -0.167148 4 O s
88 -0.108741 4 O s 126 0.102847 5 C s
118 -0.096139 5 C s 95 0.085407 4 O py
124 -0.079558 5 C py 120 -0.072143 5 C py
Vector 19 Occ=2.000000D+00 E=-6.955870D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671774 7 Cl s 186 -0.376386 7 Cl s
188 0.267551 7 Cl s 185 -0.209038 7 Cl s
122 0.121409 5 C s 184 0.102269 7 Cl s
93 -0.094707 4 O s 214 0.077137 7 Cl dxx
123 0.074512 5 C px 204 0.070367 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.473825D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669285 6 Cl s 149 -0.388960 6 Cl s
151 0.345117 6 Cl s 148 -0.217327 6 Cl s
147 0.106233 6 Cl s 167 0.080992 6 Cl s
122 0.077835 5 C s 223 -0.067122 8 H s
130 0.060406 5 C s 182 0.057461 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.780847D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435924 5 C s 97 -0.242710 4 O s
93 -0.227189 4 O s 187 -0.204746 7 Cl s
126 0.159154 5 C s 150 -0.151782 6 Cl s
221 0.143003 8 H s 188 -0.142159 7 Cl s
118 -0.134059 5 C s 220 0.120651 8 H s
Vector 22 Occ=2.000000D+00 E=-4.366870D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414424 2 C s 10 -0.318192 1 O s
68 -0.319121 3 O s 64 -0.259268 3 O s
6 -0.257881 1 O s 9 0.201332 1 O pz
67 -0.199533 3 O pz 5 0.151302 1 O pz
63 -0.149843 3 O pz 39 0.140064 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951166D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253278 1 O pz 67 0.244124 3 O pz
10 -0.217089 1 O s 68 0.213460 3 O s
38 -0.202620 2 C pz 6 -0.189196 1 O s
64 0.186975 3 O s 5 0.180525 1 O pz
63 0.174040 3 O pz 13 0.163430 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865629D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237757 2 C py 8 0.216450 1 O py
66 0.216510 3 O py 12 0.170519 1 O py
70 0.170963 3 O py 33 0.169216 2 C py
4 0.146761 1 O py 62 0.146821 3 O py
41 0.117460 2 C py 36 0.087997 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833093D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236756 2 C px 7 0.220780 1 O px
65 0.212118 3 O px 11 0.175847 1 O px
32 0.168947 2 C px 69 0.163134 3 O px
3 0.149595 1 O px 61 0.144384 3 O px
40 0.111766 2 C px 37 -0.098001 2 C py
Vector 26 Occ=2.000000D+00 E=-3.771312D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252056 4 O px 97 -0.224918 4 O s
125 -0.198536 5 C pz 90 0.177612 4 O px
93 -0.173968 4 O s 98 0.174549 4 O px
95 0.161868 4 O py 124 -0.151512 5 C py
121 -0.140577 5 C pz 221 -0.134371 8 H s
Vector 27 Occ=2.000000D+00 E=-3.488772D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241073 7 Cl px 96 0.223193 4 O pz
123 -0.219063 5 C px 100 0.171009 4 O pz
95 0.168072 4 O py 189 -0.156823 7 Cl px
92 0.155896 4 O pz 119 -0.149687 5 C px
187 0.146085 7 Cl s 188 0.144030 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.226556D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236941 4 O py 96 -0.198216 4 O pz
99 0.192716 4 O py 124 0.168584 5 C py
100 -0.161695 4 O pz 91 0.160433 4 O py
94 -0.148532 4 O px 125 -0.139772 5 C pz
92 -0.134240 4 O pz 98 -0.121354 4 O px
Vector 29 Occ=2.000000D+00 E=-2.441830D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290017 1 O py 66 -0.290295 3 O py
12 0.237795 1 O py 70 -0.238327 3 O py
4 0.198334 1 O py 62 -0.198562 3 O py
7 0.104349 1 O px 65 -0.104464 3 O px
57 -0.092986 2 C dyz 11 0.085506 1 O px
Vector 30 Occ=2.000000D+00 E=-2.417998D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300202 1 O px 65 -0.285453 3 O px
11 0.244053 1 O px 69 -0.235886 3 O px
3 0.205536 1 O px 61 -0.194799 3 O px
66 0.124250 3 O py 8 -0.110448 1 O py
70 0.100679 3 O py 55 -0.097431 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.960179D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374824 7 Cl py 200 -0.309959 7 Cl pz
202 0.248500 7 Cl py 198 -0.233195 7 Cl px
190 -0.231441 7 Cl py 203 -0.205554 7 Cl pz
191 0.191359 7 Cl pz 196 0.173308 7 Cl py
201 -0.154264 7 Cl px 189 0.144026 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.919617D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404839 7 Cl pz 199 0.271313 7 Cl py
203 0.264830 7 Cl pz 191 -0.253026 7 Cl pz
197 0.191026 7 Cl pz 202 0.186948 7 Cl py
190 -0.167932 7 Cl py 196 0.126532 7 Cl py
96 0.115196 4 O pz 198 -0.099673 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.841860D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294938 7 Cl px 199 0.276988 7 Cl py
94 0.220469 4 O px 98 0.208194 4 O px
96 -0.196963 4 O pz 189 -0.186528 7 Cl px
201 0.180721 7 Cl px 100 -0.178666 4 O pz
202 0.179307 7 Cl py 190 -0.172669 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.871008D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.408272 6 Cl px 164 0.321993 6 Cl px
162 -0.288580 6 Cl py 152 -0.259196 6 Cl px
165 -0.224646 6 Cl py 130 -0.207696 5 C s
158 0.193896 6 Cl px 153 0.182872 6 Cl py
223 0.179248 8 H s 159 -0.136718 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.628645D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425663 6 Cl pz 166 0.321387 6 Cl pz
154 -0.268336 6 Cl pz 161 0.252305 6 Cl px
160 0.200466 6 Cl pz 164 0.192814 6 Cl px
152 -0.159964 6 Cl px 162 0.156273 6 Cl py
126 0.122092 5 C s 158 0.119701 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.454167D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407017 6 Cl py 165 0.304405 6 Cl py
163 -0.267358 6 Cl pz 153 -0.256913 6 Cl py
161 0.206139 6 Cl px 166 -0.198303 6 Cl pz
159 0.192093 6 Cl py 154 0.168448 6 Cl pz
164 0.155591 6 Cl px 152 -0.130121 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.445140D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390225 5 C py 129 -0.317685 5 C pz
124 0.250751 5 C py 127 -0.236326 5 C px
99 -0.212023 4 O py 125 -0.208889 5 C pz
103 -0.207719 4 O py 132 0.206949 5 C py
95 -0.188737 4 O py 133 -0.189000 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025308D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988946 2 C s 39 1.917890 2 C s
223 1.509640 8 H s 72 -1.308633 3 O s
14 -1.125656 1 O s 130 -1.076655 5 C s
44 -0.574703 2 C px 35 -0.385008 2 C s
75 0.374482 3 O pz 17 -0.330463 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.128159D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.448854 7 Cl s 223 -2.193147 8 H s
205 -1.440539 7 Cl px 130 -1.361697 5 C s
131 -1.151116 5 C px 133 1.056121 5 C pz
207 0.692644 7 Cl pz 126 -0.625248 5 C s
167 0.561282 6 Cl s 101 0.382677 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301548D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.492966 8 H s 130 -3.092787 5 C s
133 -1.658700 5 C pz 167 -1.273003 6 Cl s
132 -1.176691 5 C py 101 -1.002049 4 O s
222 0.682785 8 H s 43 -0.666869 2 C s
204 -0.580546 7 Cl s 39 -0.569984 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553978D-01
MO Center= -1.4D+00, 6.0D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.254207 5 C s 101 1.142022 4 O s
223 1.039814 8 H s 46 0.909540 2 C pz
204 -0.913561 7 Cl s 14 0.854239 1 O s
72 -0.815104 3 O s 131 0.803873 5 C px
205 0.736823 7 Cl px 45 0.575682 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571580D-01
MO Center= -2.3D+00, 1.4D+00, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.360643 1 O s 72 -2.030552 3 O s
46 1.783338 2 C pz 223 1.233617 8 H s
130 -1.120743 5 C s 42 1.014458 2 C pz
45 -0.849631 2 C py 41 -0.597220 2 C py
167 -0.579097 6 Cl s 101 0.438365 4 O s
Vector 43 Occ=0.000000D+00 E= 1.593310D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.481600 3 O s 14 -0.927257 1 O s
44 0.926842 2 C px 46 -0.908056 2 C pz
40 0.709130 2 C px 223 -0.555692 8 H s
42 -0.492012 2 C pz 39 -0.390085 2 C s
15 -0.384994 1 O px 36 0.349849 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608720D-01
MO Center= -8.1D-01, 2.2D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.733161 5 C s 101 -1.485373 4 O s
204 1.408460 7 Cl s 131 -1.329627 5 C px
14 1.112184 1 O s 72 -0.981268 3 O s
46 0.930378 2 C pz 205 -0.857373 7 Cl px
132 -0.787096 5 C py 130 -0.696370 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674959D-01
MO Center= 3.9D-01, 1.6D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.852637 5 C s 223 -4.174858 8 H s
167 1.963944 6 Cl s 101 -1.410500 4 O s
204 -1.133369 7 Cl s 170 -1.034047 6 Cl pz
44 -1.014678 2 C px 205 0.612452 7 Cl px
131 0.596006 5 C px 43 -0.499139 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744902D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.429253 4 O s 126 -1.331993 5 C s
45 -1.174017 2 C py 132 0.722916 5 C py
46 -0.510217 2 C pz 205 0.471630 7 Cl px
167 -0.450359 6 Cl s 133 0.413323 5 C pz
207 -0.394809 7 Cl pz 170 0.375495 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788543D-01
MO Center= 1.3D+00, -4.7D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.904305 8 H s 130 1.782760 5 C s
72 -1.259705 3 O s 43 1.065511 2 C s
46 0.928716 2 C pz 39 0.871140 2 C s
101 -0.738688 4 O s 44 0.700754 2 C px
207 -0.688321 7 Cl pz 206 0.668856 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967080D-01
MO Center= 7.7D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.508890 8 H s 130 2.469938 5 C s
43 1.895272 2 C s 44 1.598833 2 C px
206 -1.432272 7 Cl py 132 1.419078 5 C py
133 0.996036 5 C pz 167 -0.967408 6 Cl s
14 -0.854975 1 O s 207 -0.725010 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.060002D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.146329 8 H s 130 -4.125823 5 C s
131 1.413457 5 C px 43 -1.330994 2 C s
205 -1.333876 7 Cl px 101 1.267499 4 O s
207 -1.273785 7 Cl pz 167 -1.008252 6 Cl s
170 0.922474 6 Cl pz 44 -0.869940 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132577D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.732459 5 C pz 204 1.191655 7 Cl s
39 -1.031398 2 C s 207 -1.032459 7 Cl pz
131 -0.896081 5 C px 223 -0.834353 8 H s
206 0.816326 7 Cl py 132 -0.803799 5 C py
72 0.614590 3 O s 188 0.513911 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252593D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.603891 5 C px 170 -1.211084 6 Cl pz
130 1.172807 5 C s 44 1.056984 2 C px
204 -0.990219 7 Cl s 43 0.815419 2 C s
223 -0.784877 8 H s 126 -0.710548 5 C s
45 -0.572804 2 C py 101 0.570729 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316632D-01
MO Center= 2.0D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.081516 5 C s 204 -2.347229 7 Cl s
39 2.201750 2 C s 132 1.512282 5 C py
169 -1.115676 6 Cl py 205 1.083399 7 Cl px
222 -1.035805 8 H s 223 -1.002256 8 H s
168 -0.913854 6 Cl px 72 -0.830384 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473483D-01
MO Center= -1.5D-02, -4.7D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.215228 5 C s 204 -6.590865 7 Cl s
223 -3.449140 8 H s 131 3.225564 5 C px
133 -2.368216 5 C pz 205 1.870484 7 Cl px
206 1.637211 7 Cl py 167 1.222121 6 Cl s
188 1.154321 7 Cl s 169 -1.009651 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483968D-01
MO Center= -1.3D+00, 7.5D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.258361 2 C s 130 3.548301 5 C s
204 -3.108291 7 Cl s 14 -2.899970 1 O s
72 -2.813333 3 O s 43 1.975250 2 C s
35 -1.624024 2 C s 131 1.611950 5 C px
75 1.478218 3 O pz 17 -1.292030 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524206D-01
MO Center= 2.6D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.788781 5 C s 223 -10.944878 8 H s
133 3.232150 5 C pz 39 -2.267441 2 C s
132 1.953692 5 C py 222 -1.923111 8 H s
167 1.759138 6 Cl s 14 1.357248 1 O s
126 -1.305292 5 C s 43 -1.042833 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752200D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.702633 7 Cl s 130 -6.260885 5 C s
188 -3.256709 7 Cl s 205 -3.177800 7 Cl px
223 -3.089486 8 H s 131 -2.963529 5 C px
207 1.826107 7 Cl pz 133 1.498889 5 C pz
167 1.077776 6 Cl s 43 1.010125 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789658D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.864580 2 C s 223 -5.809102 8 H s
130 3.626996 5 C s 168 3.092347 6 Cl px
72 -2.412720 3 O s 14 -2.330073 1 O s
167 -2.058526 6 Cl s 151 1.871974 6 Cl s
44 1.844233 2 C px 204 1.759015 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007380D-01
MO Center= -1.4D+00, 3.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.493875 7 Cl s 223 -4.223647 8 H s
39 2.893515 2 C s 126 2.252285 5 C s
133 2.148785 5 C pz 43 -2.130343 2 C s
131 -2.014254 5 C px 101 -1.852211 4 O s
205 -1.320949 7 Cl px 103 -1.313394 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014112D-01
MO Center= -1.2D-01, 4.9D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.291637 8 H s 130 -9.231013 5 C s
167 -5.999836 6 Cl s 151 2.987332 6 Cl s
39 -2.350910 2 C s 170 1.986271 6 Cl pz
222 1.746963 8 H s 43 -1.712456 2 C s
168 -1.479588 6 Cl px 133 -1.457891 5 C pz
Vector 60 Occ=0.000000D+00 E= 3.180778D-01
MO Center= -3.1D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.601636 5 C s 223 -4.688043 8 H s
204 -4.047748 7 Cl s 126 3.966385 5 C s
101 -3.900523 4 O s 132 1.948331 5 C py
103 -1.751559 4 O py 102 -1.677299 4 O px
43 1.613266 2 C s 131 1.414767 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297623D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.057982 5 C s 204 -4.758741 7 Cl s
167 3.122817 6 Cl s 223 -3.077902 8 H s
131 2.344976 5 C px 151 -2.292453 6 Cl s
170 -1.855723 6 Cl pz 133 -1.545955 5 C pz
43 1.528232 2 C s 205 1.365766 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428106D-01
MO Center= -1.7D+00, 5.1D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.406182 1 O s 223 3.292179 8 H s
72 -2.367753 3 O s 17 2.309778 1 O pz
42 2.249387 2 C pz 75 2.168286 3 O pz
204 -2.151058 7 Cl s 68 -1.300472 3 O s
43 -1.291147 2 C s 131 1.297228 5 C px
Vector 63 Occ=0.000000D+00 E= 3.642295D-01
MO Center= -6.1D-01, -5.3D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.545177 5 C s 72 -2.976501 3 O s
132 1.918484 5 C py 222 -1.877300 8 H s
42 1.865653 2 C pz 14 1.813608 1 O s
103 -1.751017 4 O py 17 1.654272 1 O pz
75 1.487048 3 O pz 130 1.059051 5 C s
Vector 64 Occ=0.000000D+00 E= 3.667849D-01
MO Center= -5.8D-01, 1.6D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.658334 8 H s 126 -3.270741 5 C s
133 -2.449845 5 C pz 130 -2.261491 5 C s
17 1.772697 1 O pz 132 -1.587572 5 C py
75 1.549640 3 O pz 42 1.539551 2 C pz
14 1.490615 1 O s 72 -1.496098 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759144D-01
MO Center= -1.7D+00, 5.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.634788 3 O py 133 1.555164 5 C pz
45 -1.381675 2 C py 126 1.214510 5 C s
104 -1.195225 4 O pz 46 -1.162641 2 C pz
15 1.115848 1 O px 131 1.082265 5 C px
223 -1.027385 8 H s 101 0.959461 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777171D-01
MO Center= -1.6D+00, 4.8D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.937305 5 C s 223 -2.543774 8 H s
101 -1.932011 4 O s 73 -1.713739 3 O px
167 1.554322 6 Cl s 204 1.486649 7 Cl s
16 -1.303660 1 O py 44 1.209077 2 C px
130 1.192847 5 C s 102 -1.131069 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890907D-01
MO Center= -2.1D+00, 1.2D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.399333 5 C s 204 -4.107539 7 Cl s
223 -3.941814 8 H s 39 -3.705730 2 C s
101 -2.216553 4 O s 167 2.152652 6 Cl s
126 1.764839 5 C s 44 1.696627 2 C px
133 -1.671559 5 C pz 131 1.621911 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930450D-01
MO Center= -7.8D-01, -3.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.093591 5 C s 223 -6.108372 8 H s
101 -5.514991 4 O s 72 -4.344771 3 O s
167 3.322999 6 Cl s 126 3.056297 5 C s
14 2.758664 1 O s 39 2.507549 2 C s
46 1.960285 2 C pz 222 -1.812220 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964239D-01
MO Center= -1.6D+00, 7.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.938035 1 O s 72 -4.806446 3 O s
223 4.694413 8 H s 130 -3.556189 5 C s
167 -3.418968 6 Cl s 42 2.859808 2 C pz
46 2.555236 2 C pz 39 -2.417668 2 C s
101 2.412807 4 O s 126 -2.078977 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325427D-01
MO Center= -5.8D-02, -1.4D+00, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.552418 5 C px 204 -4.364501 7 Cl s
133 -3.357252 5 C pz 102 -2.259899 4 O px
72 -2.124877 3 O s 97 -2.083130 4 O s
223 2.059541 8 H s 104 1.745591 4 O pz
222 1.642190 8 H s 14 1.581132 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638496D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.438861 2 C s 14 -6.000063 1 O s
72 -5.959459 3 O s 43 4.676777 2 C s
204 -3.375826 7 Cl s 130 3.039801 5 C s
131 2.007044 5 C px 101 1.976209 4 O s
223 -1.557070 8 H s 75 1.453444 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.704306D-01
MO Center= 9.4D-01, -1.2D+00, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.464986 5 C s 101 -7.807597 4 O s
130 3.747897 5 C s 223 -2.552904 8 H s
128 -2.337307 5 C py 204 2.284114 7 Cl s
103 -2.220481 4 O py 39 2.170980 2 C s
131 -2.151629 5 C px 133 1.959491 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216486D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.853933 5 C s 201 2.709887 7 Cl px
130 -2.659357 5 C s 188 -2.417662 7 Cl s
101 1.780233 4 O s 223 1.719403 8 H s
203 -1.520657 7 Cl pz 205 -1.337652 7 Cl px
127 1.327469 5 C px 131 1.063300 5 C px
Vector 74 Occ=0.000000D+00 E= 5.402225D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.836675 2 C s 101 0.778740 4 O s
131 0.700751 5 C px 126 -0.624789 5 C s
204 -0.529623 7 Cl s 215 -0.530977 7 Cl dxy
202 -0.515280 7 Cl py 201 0.497812 7 Cl px
206 0.480700 7 Cl py 214 0.445434 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.675889D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.250687 8 H s 126 -3.184134 5 C s
151 -1.665403 6 Cl s 101 -1.640618 4 O s
122 1.501537 5 C s 128 -1.355207 5 C py
127 -1.118529 5 C px 97 -1.018160 4 O s
221 -0.999245 8 H s 143 0.849350 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.766529D-01
MO Center= 1.6D+00, -7.1D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.372884 5 C s 39 -2.675988 2 C s
101 -2.418322 4 O s 130 -2.024677 5 C s
204 1.271488 7 Cl s 202 -1.190583 7 Cl py
127 -1.107405 5 C px 122 -0.989707 5 C s
14 0.908235 1 O s 132 -0.911524 5 C py
Vector 77 Occ=0.000000D+00 E= 5.850787D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302894 7 Cl py 203 -1.244089 7 Cl pz
201 -0.959483 7 Cl px 207 0.814949 7 Cl pz
206 -0.746955 7 Cl py 199 -0.670837 7 Cl py
200 0.621691 7 Cl pz 205 0.580278 7 Cl px
14 -0.465824 1 O s 198 0.438573 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.881312D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.707645 5 C py 222 -0.670887 8 H s
219 0.650770 7 Cl dzz 130 0.557379 5 C s
217 -0.550875 7 Cl dyy 206 -0.544364 7 Cl py
216 0.546599 7 Cl dxz 202 0.508027 7 Cl py
126 -0.476024 5 C s 39 0.450158 2 C s
Vector 79 Occ=0.000000D+00 E= 5.989053D-01
MO Center= 2.3D-01, 1.8D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.401360 2 C s 126 -4.339445 5 C s
130 3.498161 5 C s 151 2.259673 6 Cl s
35 -2.167004 2 C s 223 -2.043213 8 H s
72 -1.996582 3 O s 122 1.819821 5 C s
14 -1.757098 1 O s 132 1.292709 5 C py
Vector 80 Occ=0.000000D+00 E= 6.154015D-01
MO Center= 1.6D-01, -1.0D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.044846 5 C s 223 -7.619080 8 H s
126 -6.237209 5 C s 39 -4.889499 2 C s
222 -2.600610 8 H s 122 2.532550 5 C s
133 2.227239 5 C pz 72 1.894020 3 O s
35 1.831994 2 C s 167 1.642129 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255113D-01
MO Center= 4.3D-01, 2.3D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.366245 5 C s 223 -1.758069 8 H s
204 -1.631251 7 Cl s 101 -1.436877 4 O s
166 1.244107 6 Cl pz 126 -0.962918 5 C s
170 -0.936353 6 Cl pz 165 0.843162 6 Cl py
203 -0.791282 7 Cl pz 169 -0.737259 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.339037D-01
MO Center= 1.4D+00, -7.3D-01, -9.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.832527 5 C s 204 -3.645670 7 Cl s
126 3.275198 5 C s 223 -3.133104 8 H s
101 -3.101824 4 O s 188 2.207995 7 Cl s
39 1.717442 2 C s 43 1.601064 2 C s
131 1.452387 5 C px 14 -1.367620 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380810D-01
MO Center= 6.9D-01, -4.2D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.448306 5 C s 223 4.547502 8 H s
130 -2.944132 5 C s 122 -2.734324 5 C s
204 -2.330902 7 Cl s 188 1.974663 7 Cl s
133 -1.815964 5 C pz 43 -1.742764 2 C s
140 -1.502719 5 C dxx 143 -1.495478 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612211D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.062020 5 C s 166 -1.603812 6 Cl pz
222 -1.592386 8 H s 72 1.531491 3 O s
188 1.479979 7 Cl s 41 1.457457 2 C py
223 -1.441131 8 H s 14 -1.128680 1 O s
129 0.860120 5 C pz 167 0.860723 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.725310D-01
MO Center= 8.9D-01, -1.1D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.823255 7 Cl s 204 -5.556361 7 Cl s
130 4.223594 5 C s 187 -2.139968 7 Cl s
39 -1.794924 2 C s 131 1.762147 5 C px
43 1.508062 2 C s 164 -1.496718 6 Cl px
168 1.434078 6 Cl px 205 1.427300 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880489D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.858625 2 C s 188 2.690255 7 Cl s
14 -2.424783 1 O s 204 -2.111457 7 Cl s
126 -1.926015 5 C s 35 -1.767842 2 C s
42 -1.386828 2 C pz 165 1.187904 6 Cl py
56 -1.065945 2 C dyy 130 0.953131 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958286D-01
MO Center= -1.3D-01, 2.8D-01, 6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.061536 2 C s 188 3.096542 7 Cl s
35 -3.024916 2 C s 223 3.037220 8 H s
204 -2.009123 7 Cl s 14 -1.872157 1 O s
53 -1.707864 2 C dxx 72 -1.662033 3 O s
56 -1.518122 2 C dyy 130 -1.491115 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034283D-01
MO Center= -1.0D+00, 9.0D-01, 9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.669777 2 C s 14 -3.056387 1 O s
35 -2.413520 2 C s 223 1.569939 8 H s
53 -1.468693 2 C dxx 41 1.283655 2 C py
58 -1.264143 2 C dzz 17 -1.195010 1 O pz
204 -1.197003 7 Cl s 130 -1.110343 5 C s
Vector 89 Occ=0.000000D+00 E= 7.050471D-01
MO Center= -9.7D-01, 5.4D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.373409 2 C s 126 -8.181630 5 C s
72 -4.140120 3 O s 35 -3.426494 2 C s
188 2.767639 7 Cl s 14 -2.609600 1 O s
122 2.444639 5 C s 222 2.351560 8 H s
43 2.241310 2 C s 130 2.087349 5 C s
Vector 90 Occ=0.000000D+00 E= 7.135009D-01
MO Center= -3.4D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.175171 2 C pz 72 -4.566013 3 O s
68 -3.375899 3 O s 14 3.353438 1 O s
39 3.083324 2 C s 10 2.987993 1 O s
130 2.505685 5 C s 151 -2.411970 6 Cl s
223 -1.718605 8 H s 75 1.709298 3 O pz
Vector 91 Occ=0.000000D+00 E= 7.254404D-01
MO Center= 1.9D-01, -4.0D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.076078 2 C s 126 8.854089 5 C s
188 -7.722330 7 Cl s 204 6.980593 7 Cl s
223 -3.856515 8 H s 72 -3.355177 3 O s
35 -3.173770 2 C s 187 2.726841 7 Cl s
122 -2.704170 5 C s 131 -2.282850 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361305D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.217496 2 C s 35 -2.419461 2 C s
126 -2.040722 5 C s 130 2.037924 5 C s
58 -1.554318 2 C dzz 53 -1.452172 2 C dxx
223 -1.249090 8 H s 14 -1.209641 1 O s
40 1.208919 2 C px 151 -1.177789 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.540489D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.746484 8 H s 151 3.301924 6 Cl s
130 -2.515029 5 C s 167 -2.423633 6 Cl s
126 2.408811 5 C s 39 -2.313569 2 C s
14 1.350530 1 O s 188 1.338666 7 Cl s
150 -1.183015 6 Cl s 180 -0.888799 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.676297D-01
MO Center= -2.4D-01, 2.9D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.813905 6 Cl s 223 7.622688 8 H s
130 -6.943752 5 C s 167 -5.201122 6 Cl s
42 -4.676011 2 C pz 72 3.980940 3 O s
126 -3.664225 5 C s 68 2.941307 3 O s
150 -2.890292 6 Cl s 222 2.592998 8 H s
Vector 95 Occ=0.000000D+00 E= 7.840200D-01
MO Center= 1.8D-01, -1.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.473582 2 C pz 14 5.891446 1 O s
72 -4.028123 3 O s 222 -4.020280 8 H s
151 3.800925 6 Cl s 68 -3.759059 3 O s
10 3.536994 1 O s 130 -2.625495 5 C s
39 -2.587656 2 C s 17 2.033510 1 O pz
Vector 96 Occ=0.000000D+00 E= 7.852950D-01
MO Center= -5.1D-01, 7.3D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.326516 2 C pz 14 5.778126 1 O s
223 5.044652 8 H s 72 -4.352508 3 O s
10 3.644459 1 O s 188 3.424716 7 Cl s
167 -3.181581 6 Cl s 68 -3.098771 3 O s
151 3.054935 6 Cl s 222 2.790075 8 H s
Vector 97 Occ=0.000000D+00 E= 8.185444D-01
MO Center= 2.5D-01, -6.7D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.781099 5 C s 101 -4.534432 4 O s
130 4.403308 5 C s 222 -3.745924 8 H s
223 -3.560752 8 H s 127 -3.169507 5 C px
42 -2.999166 2 C pz 14 -2.502881 1 O s
72 2.238183 3 O s 97 -2.195712 4 O s
Vector 98 Occ=0.000000D+00 E= 8.564368D-01
MO Center= 1.7D+00, -7.8D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.950477 7 Cl s 130 3.533150 5 C s
204 -2.490638 7 Cl s 151 -2.348544 6 Cl s
187 -1.998865 7 Cl s 97 1.843039 4 O s
223 -1.515533 8 H s 217 -1.380348 7 Cl dyy
201 -1.296693 7 Cl px 205 1.232794 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.585241D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.059630 5 C s 10 0.827474 1 O s
42 0.771276 2 C pz 129 -0.758800 5 C pz
223 -0.748022 8 H s 128 0.721605 5 C py
72 -0.693332 3 O s 143 -0.615042 5 C dyy
127 -0.532083 5 C px 142 0.498635 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.765852D-01
MO Center= 1.2D+00, -7.4D-01, -5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.964996 4 O s 129 2.843137 5 C pz
128 2.730460 5 C py 188 -2.646392 7 Cl s
130 -2.463697 5 C s 151 -2.475287 6 Cl s
126 -2.401003 5 C s 204 2.226191 7 Cl s
221 -1.892338 8 H s 97 1.162851 4 O s
Vector 101 Occ=0.000000D+00 E= 9.659797D-01
MO Center= -2.1D+00, 1.3D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.225686 2 C pz 72 -3.943866 3 O s
14 3.509489 1 O s 68 -2.611772 3 O s
222 2.475037 8 H s 71 1.840657 3 O pz
10 1.562691 1 O s 129 -1.487096 5 C pz
188 -1.459280 7 Cl s 13 1.365171 1 O pz
Vector 102 Occ=0.000000D+00 E= 9.675693D-01
MO Center= -8.4D-01, 7.3D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.692143 1 O s 222 -3.295582 8 H s
188 2.187342 7 Cl s 14 2.083747 1 O s
13 2.031223 1 O pz 42 1.972611 2 C pz
129 1.965831 5 C pz 35 -1.947434 2 C s
58 -1.928625 2 C dzz 68 1.631738 3 O s
Vector 103 Occ=0.000000D+00 E= 9.737022D-01
MO Center= 3.8D-01, -1.1D-01, 9.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.294918 8 H s 151 6.258774 6 Cl s
129 3.548350 5 C pz 188 3.268013 7 Cl s
68 -3.187608 3 O s 128 2.696496 5 C py
101 2.656464 4 O s 150 -2.445527 6 Cl s
126 2.245343 5 C s 58 1.968009 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.978458D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.871722 5 C dxy 142 -0.836851 5 C dxz
140 -0.723653 5 C dxx 144 -0.694685 5 C dyz
215 0.556320 7 Cl dxy 143 0.543233 5 C dyy
99 0.438423 4 O py 218 -0.427167 7 Cl dyz
202 -0.407010 7 Cl py 214 -0.399715 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030751D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.365042 2 C s 10 -5.592338 1 O s
68 -5.591838 3 O s 58 4.482532 2 C dzz
13 -3.954238 1 O pz 71 3.852328 3 O pz
72 -2.939178 3 O s 35 2.887071 2 C s
14 -2.647078 1 O s 151 -2.152914 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065876D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.164987 2 C dyz 12 1.439444 1 O py
70 -1.397644 3 O py 55 0.951641 2 C dxz
126 0.776171 5 C s 54 -0.770689 2 C dxy
11 0.742460 1 O px 58 0.739638 2 C dzz
69 -0.703178 3 O px 204 -0.641289 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099784D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.636132 2 C pz 72 -2.339875 3 O s
55 -2.212158 2 C dxz 14 2.090811 1 O s
11 -1.591153 1 O px 97 -1.547934 4 O s
57 1.303030 2 C dyz 222 1.234585 8 H s
69 1.165220 3 O px 68 -1.132998 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129017D+00
MO Center= -1.5D-01, -1.7D+00, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.981843 4 O s 126 -5.254661 5 C s
128 3.332783 5 C py 130 -3.284145 5 C s
127 2.741918 5 C px 99 2.665646 4 O py
129 1.951464 5 C pz 223 1.900778 8 H s
97 1.784348 4 O s 98 1.766194 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136582D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.338897 3 O s 10 5.119732 1 O s
14 -3.675082 1 O s 43 2.702536 2 C s
97 -2.627186 4 O s 72 -2.455508 3 O s
222 1.926219 8 H s 6 -1.653983 1 O s
64 -1.509719 3 O s 35 -1.417064 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141663D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.592489 3 O s 10 2.346687 1 O s
101 2.154807 4 O s 72 -2.069561 3 O s
43 1.230512 2 C s 128 1.228065 5 C py
127 0.947811 5 C px 97 0.917115 4 O s
222 -0.908861 8 H s 64 -0.842073 3 O s
Vector 111 Occ=0.000000D+00 E= 1.146239D+00
MO Center= -2.8D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.549027 4 O s 126 5.272427 5 C s
222 -5.193407 8 H s 130 4.517673 5 C s
223 -3.899388 8 H s 151 2.909719 6 Cl s
129 2.548783 5 C pz 128 2.391670 5 C py
101 -2.315319 4 O s 10 2.196386 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166185D+00
MO Center= -7.2D-01, -2.8D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.005982 5 C s 130 -2.348317 5 C s
188 -2.318890 7 Cl s 97 -1.836660 4 O s
223 1.720095 8 H s 10 -1.682316 1 O s
14 1.638902 1 O s 98 -1.448245 4 O px
72 -1.138739 3 O s 144 1.009062 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171125D+00
MO Center= 2.4D-01, -3.3D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.151840 5 C s 188 -6.617054 7 Cl s
222 -3.259904 8 H s 130 -3.208525 5 C s
127 2.716662 5 C px 128 2.725251 5 C py
122 -2.451692 5 C s 97 2.280295 4 O s
187 2.252758 7 Cl s 151 2.221961 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182567D+00
MO Center= -3.9D-01, -7.8D-01, -7.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.493087 5 C s 223 -2.689552 8 H s
10 2.599567 1 O s 99 1.554613 4 O py
97 1.530030 4 O s 188 1.514067 7 Cl s
14 -1.307980 1 O s 43 1.280529 2 C s
103 -1.006138 4 O py 222 -1.007751 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227698D+00
MO Center= -7.5D-01, -7.5D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.742370 7 Cl s 131 -1.999326 5 C px
133 1.762619 5 C pz 151 1.738484 6 Cl s
221 -1.620051 8 H s 144 1.552021 5 C dyz
98 -1.519016 4 O px 68 1.384424 3 O s
104 -1.311292 4 O pz 14 1.276668 1 O s
Vector 116 Occ=0.000000D+00 E= 1.232800D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.504269 5 C s 12 -1.285296 1 O py
70 -1.277989 3 O py 74 1.030606 3 O py
16 1.020105 1 O py 45 -1.012852 2 C py
97 1.006092 4 O s 204 -0.846805 7 Cl s
223 -0.777506 8 H s 69 -0.670563 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238062D+00
MO Center= -1.7D+00, 3.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.477545 1 O s 68 -2.287146 3 O s
14 -2.193434 1 O s 72 2.073746 3 O s
126 -1.710618 5 C s 204 1.533028 7 Cl s
46 -1.425883 2 C pz 131 -1.387979 5 C px
133 1.240759 5 C pz 98 -1.129014 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250552D+00
MO Center= 5.3D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.919905 8 H s 131 0.909948 5 C px
98 0.896851 4 O px 145 -0.877176 5 C dzz
130 0.856261 5 C s 228 -0.754463 8 H py
68 0.730852 3 O s 102 -0.707313 4 O px
142 -0.655664 5 C dxz 167 0.643833 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.287001D+00
MO Center= -1.7D+00, 8.4D-01, 7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.169209 5 C s 97 4.839630 4 O s
130 2.758441 5 C s 39 2.580322 2 C s
72 -2.341568 3 O s 14 -2.229427 1 O s
43 2.161664 2 C s 10 2.112414 1 O s
68 1.905748 3 O s 204 -1.735834 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297921D+00
MO Center= 1.2D-01, -9.3D-01, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.943040 4 O s 126 -8.056878 5 C s
128 3.470699 5 C py 127 2.528914 5 C px
129 2.244394 5 C pz 93 -2.152464 4 O s
151 -1.840677 6 Cl s 99 1.659795 4 O py
223 -1.602498 8 H s 130 1.443001 5 C s
Vector 121 Occ=0.000000D+00 E= 1.422035D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.374786 5 C s 129 -3.619913 5 C pz
222 3.240669 8 H s 151 -3.210384 6 Cl s
221 2.843629 8 H s 188 -2.563173 7 Cl s
145 -2.245672 5 C dzz 101 -2.234415 4 O s
128 -2.173495 5 C py 144 -1.622302 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511311D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.255396 2 C pz 10 14.890120 1 O s
68 -14.756302 3 O s 72 -7.272229 3 O s
14 7.042566 1 O s 13 4.148076 1 O pz
71 3.948635 3 O pz 40 -3.440249 2 C px
41 -3.167834 2 C py 6 -2.962681 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531242D+00
MO Center= 4.1D-01, -9.7D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.387250 5 C s 122 -4.478608 5 C s
145 -3.543888 5 C dzz 10 -3.264210 1 O s
42 -2.985634 2 C pz 140 -2.971820 5 C dxx
143 -2.803282 5 C dyy 39 -2.614531 2 C s
68 2.506545 3 O s 101 -2.409623 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543035D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.853520 2 C s 25 1.108191 1 O dxy
10 1.054541 1 O s 83 -1.024753 3 O dxy
42 0.838004 2 C pz 72 -0.725627 3 O s
35 -0.663894 2 C s 68 -0.622012 3 O s
58 -0.578259 2 C dzz 151 -0.562593 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548806D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.223109 5 C s 222 -1.263558 8 H s
10 1.173879 1 O s 42 1.176837 2 C pz
122 -1.176106 5 C s 68 -1.121646 3 O s
140 -0.898037 5 C dxx 151 0.829956 6 Cl s
145 -0.793798 5 C dzz 24 -0.662446 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559461D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.286388 2 C s 35 -8.189184 2 C s
58 -6.727923 2 C dzz 53 -5.947678 2 C dxx
56 -5.935689 2 C dyy 14 -5.569673 1 O s
72 -4.390862 3 O s 68 3.111738 3 O s
17 -1.989696 1 O pz 75 1.655437 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614553D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.478541 5 C s 122 -4.911647 5 C s
143 -4.713840 5 C dyy 140 -4.398325 5 C dxx
145 -3.962622 5 C dzz 97 2.709563 4 O s
130 -2.600841 5 C s 222 -2.326072 8 H s
188 2.285324 7 Cl s 223 2.011951 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682250D+00
MO Center= 7.4D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.327533 6 Cl s 221 3.681519 8 H s
144 -3.391276 5 C dyz 223 3.132873 8 H s
130 -2.447610 5 C s 229 -2.271891 8 H pz
39 -2.132628 2 C s 122 -2.138116 5 C s
222 1.831003 8 H s 167 -1.707156 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757372D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942426 4 O dxy 116 0.748794 4 O dzz
115 -0.687251 4 O dyz 141 -0.626483 5 C dxy
111 -0.493417 4 O dxx 145 -0.490934 5 C dzz
144 0.440055 5 C dyz 140 0.393389 5 C dxx
228 -0.391094 8 H py 130 0.338336 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787962D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.869415 3 O dxy 25 0.843813 1 O dxy
188 -0.658651 7 Cl s 54 -0.603288 2 C dxy
27 -0.492989 1 O dyy 85 -0.481175 3 O dyy
24 0.443624 1 O dxx 82 0.432486 3 O dxx
26 0.391490 1 O dxz 84 0.362272 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793569D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.870994 6 Cl s 188 1.408306 7 Cl s
39 -1.128210 2 C s 83 -0.909381 3 O dxy
25 -0.903592 1 O dxy 54 0.695901 2 C dxy
167 -0.599168 6 Cl s 56 0.575941 2 C dyy
180 -0.510022 6 Cl dyy 182 -0.507414 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822538D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.379074 7 Cl s 204 -4.767308 7 Cl s
219 -3.225773 7 Cl dzz 217 -3.145482 7 Cl dyy
126 -3.001816 5 C s 214 -2.984551 7 Cl dxx
130 2.582363 5 C s 221 1.772039 8 H s
222 1.729242 8 H s 131 1.601484 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919303D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.031502 7 Cl s 204 -4.332010 7 Cl s
214 -3.900615 7 Cl dxx 217 -3.588866 7 Cl dyy
219 -3.577489 7 Cl dzz 126 -3.013073 5 C s
151 -2.038117 6 Cl s 122 1.734334 5 C s
97 -1.704776 4 O s 130 1.657220 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989009D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.181579 6 Cl s 182 -3.315914 6 Cl dzz
180 -3.296078 6 Cl dyy 177 -3.273259 6 Cl dxx
167 -2.238591 6 Cl s 58 2.155720 2 C dzz
222 -2.028302 8 H s 223 2.026351 8 H s
188 1.582534 7 Cl s 130 -1.572231 5 C s
Vector 135 Occ=0.000000D+00 E= 2.032308D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.170340 1 O dyz 86 -1.164430 3 O dyz
41 -0.578522 2 C py 70 0.514664 3 O py
12 0.511321 1 O py 25 -0.419418 1 O dxy
84 -0.419887 3 O dxz 26 0.391985 1 O dxz
37 -0.379786 2 C py 87 -0.375269 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037867D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.317525 6 Cl s 177 -3.066318 6 Cl dxx
182 -3.073854 6 Cl dzz 180 -3.057112 6 Cl dyy
223 2.693901 8 H s 58 -2.324922 2 C dzz
167 -2.240979 6 Cl s 10 2.014666 1 O s
130 -1.881301 5 C s 68 1.632873 3 O s
Vector 137 Occ=0.000000D+00 E= 2.060103D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.627713 6 Cl s 113 -1.137208 4 O dxz
114 1.066117 4 O dyy 142 -1.061582 5 C dxz
143 1.030582 5 C dyy 39 -0.971491 2 C s
99 0.845826 4 O py 100 -0.706933 4 O pz
145 -0.606568 5 C dzz 111 -0.582547 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.283142D+00
MO Center= 8.8D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.104230 5 C dyz 221 -3.083119 8 H s
151 1.891358 6 Cl s 145 1.814031 5 C dzz
130 -1.772397 5 C s 188 1.587550 7 Cl s
223 1.467130 8 H s 143 1.298091 5 C dyy
115 1.280973 4 O dyz 122 1.212823 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366344D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.901675 2 C dzz 68 -9.565512 3 O s
10 -9.515963 1 O s 35 7.642993 2 C s
13 -4.487512 1 O pz 55 -4.449615 2 C dxz
71 4.309708 3 O pz 57 -4.028996 2 C dyz
39 2.119174 2 C s 69 -1.711622 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383178D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450551 7 Cl py 196 1.349970 7 Cl py
200 1.224120 7 Cl pz 197 -1.138892 7 Cl pz
198 0.897684 7 Cl px 202 0.843933 7 Cl py
195 -0.836160 7 Cl px 203 -0.716026 7 Cl pz
58 -0.688795 2 C dzz 68 0.634264 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450753D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.647712 7 Cl pz 221 -1.636103 8 H s
197 -1.420760 7 Cl pz 199 1.096747 7 Cl py
196 -1.013775 7 Cl py 203 -0.928021 7 Cl pz
144 0.814984 5 C dyz 141 -0.779046 5 C dxy
202 -0.766451 7 Cl py 145 0.668876 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482511D+00
MO Center= -1.2D+00, 7.9D-01, 6.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.495862 2 C dyz 70 -1.464435 3 O py
86 1.434184 3 O dyz 28 1.394312 1 O dyz
42 1.322213 2 C pz 12 1.297495 1 O py
55 -1.201735 2 C dxz 97 -1.111365 4 O s
10 1.001998 1 O s 68 -0.901530 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484404D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.487600 2 C dxz 42 -1.683492 2 C pz
11 1.525889 1 O px 26 1.518057 1 O dxz
57 1.499009 2 C dyz 69 -1.368371 3 O px
58 1.336695 2 C dzz 84 1.311857 3 O dxz
10 -1.229842 1 O s 54 -1.183982 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.493346D+00
MO Center= 1.3D+00, -5.4D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.217044 4 O s 57 1.752595 2 C dyz
122 -1.018176 5 C s 212 -0.997033 7 Cl dyz
130 0.968207 5 C s 198 0.899607 7 Cl px
127 0.719831 5 C px 195 -0.714393 7 Cl px
223 -0.713132 8 H s 112 0.704485 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501710D+00
MO Center= -6.3D-02, 4.2D-01, 9.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.908610 2 C dxz 42 -1.455388 2 C pz
57 -1.391786 2 C dyz 162 1.382846 6 Cl py
68 1.346384 3 O s 10 -1.314775 1 O s
159 -1.287790 6 Cl py 165 -0.859840 6 Cl py
26 0.824963 1 O dxz 11 0.815655 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503994D+00
MO Center= 2.2D+00, -6.5D-01, -1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.840098 7 Cl dyy 213 -0.737601 7 Cl dzz
217 -0.546168 7 Cl dyy 210 -0.528687 7 Cl dxz
57 0.524914 2 C dyz 162 0.522853 6 Cl py
97 0.501296 4 O s 159 -0.490635 6 Cl py
219 0.492499 7 Cl dzz 55 -0.434505 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521754D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.106927 4 O s 122 -1.315763 5 C s
126 1.212804 5 C s 144 -1.149738 5 C dyz
198 -1.133025 7 Cl px 98 0.978779 4 O px
195 0.952951 7 Cl px 145 -0.945748 5 C dzz
143 -0.888357 5 C dyy 212 -0.892302 7 Cl dyz
Vector 148 Occ=0.000000D+00 E= 2.536379D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156608 8 H s 130 2.140594 5 C s
161 1.452368 6 Cl px 97 -1.380899 4 O s
158 -1.313227 6 Cl px 58 1.068251 2 C dzz
55 -1.032443 2 C dxz 163 0.991695 6 Cl pz
164 -0.984366 6 Cl px 160 -0.919958 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566553D+00
MO Center= 1.0D+00, -9.2D-01, -8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.201159 4 O s 126 -3.973740 5 C s
101 1.702591 4 O s 99 1.661761 4 O py
221 -1.513420 8 H s 128 1.418168 5 C py
100 1.188523 4 O pz 115 1.136916 4 O dyz
124 1.126465 5 C py 112 1.089696 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593763D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.996167 7 Cl dxy 215 -0.795268 7 Cl dxy
212 -0.724893 7 Cl dyz 208 -0.688548 7 Cl dxx
218 0.580724 7 Cl dyz 214 0.572785 7 Cl dxx
210 -0.542196 7 Cl dxz 213 0.483077 7 Cl dzz
216 0.437850 7 Cl dxz 219 -0.359932 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606681D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.024599 6 Cl dxy 174 -0.658513 6 Cl dyy
178 -0.657179 6 Cl dxy 175 0.632771 6 Cl dyz
55 0.610297 2 C dxz 171 0.584962 6 Cl dxx
204 0.470602 7 Cl s 177 -0.443087 6 Cl dxx
222 -0.423246 8 H s 173 0.401040 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622779D+00
MO Center= -3.5D-01, 1.5D-01, 6.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.155097 4 O s 151 2.127470 6 Cl s
68 -1.964753 3 O s 58 -1.532354 2 C dzz
222 -1.349399 8 H s 128 1.212384 5 C py
99 1.181054 4 O py 163 1.175739 6 Cl pz
126 -1.148200 5 C s 129 1.140768 5 C pz
Vector 153 Occ=0.000000D+00 E= 2.633290D+00
MO Center= 6.4D-02, 2.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.573657 8 H s 39 1.450397 2 C s
58 -1.122368 2 C dzz 97 -1.064752 4 O s
151 -1.056339 6 Cl s 163 -0.817094 6 Cl pz
166 0.738981 6 Cl pz 129 -0.723577 5 C pz
160 0.712344 6 Cl pz 180 0.711351 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.652000D+00
MO Center= 8.5D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.628858 1 O s 173 1.239159 6 Cl dxz
42 1.232764 2 C pz 68 -1.190108 3 O s
172 -1.039958 6 Cl dxy 179 -0.836386 6 Cl dxz
13 0.813809 1 O pz 14 0.812857 1 O s
39 0.761593 2 C s 178 0.710643 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662798D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706476 2 C s 10 -2.695693 1 O s
58 -2.285622 2 C dzz 14 -1.602692 1 O s
13 -1.417978 1 O pz 6 1.250142 1 O s
55 1.240341 2 C dxz 42 -1.045934 2 C pz
27 0.976943 1 O dyy 64 0.969422 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680693D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.731038 3 O s 42 -1.892758 2 C pz
10 -1.668742 1 O s 71 -1.389209 3 O pz
72 1.341973 3 O s 97 1.330488 4 O s
172 -0.895054 6 Cl dxy 14 -0.879082 1 O s
38 -0.867118 2 C pz 173 -0.792966 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709342D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.935251 4 O s 188 -3.590001 7 Cl s
122 -2.393268 5 C s 127 2.010841 5 C px
128 2.004766 5 C py 99 1.937933 4 O py
98 1.777406 4 O px 222 -1.433124 8 H s
101 1.394145 4 O s 221 1.386585 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751811D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.387147 1 O s 68 -8.309972 3 O s
42 7.850976 2 C pz 72 -4.362535 3 O s
14 4.329704 1 O s 13 3.559237 1 O pz
71 3.365543 3 O pz 38 3.033335 2 C pz
40 -1.795712 2 C px 41 -1.624423 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813580D+00
MO Center= 1.4D+00, -6.8D-01, -7.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.617314 4 O s 188 3.106329 7 Cl s
126 -2.494105 5 C s 98 1.521612 4 O px
144 -1.449223 5 C dyz 129 1.306372 5 C pz
99 1.113733 4 O py 128 1.110496 5 C py
204 -1.083581 7 Cl s 219 -1.056142 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829175D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.275480 5 C py 68 -1.218635 3 O s
42 1.154418 2 C pz 10 0.977634 1 O s
125 -0.928444 5 C pz 120 -0.883388 5 C py
121 0.723682 5 C pz 129 0.727038 5 C pz
14 0.712044 1 O s 72 -0.645844 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872441D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.705813 2 C py 33 -1.133173 2 C py
41 -0.817861 2 C py 36 0.769535 2 C px
188 0.678576 7 Cl s 32 -0.506349 2 C px
38 0.486154 2 C pz 97 0.437962 4 O s
28 -0.430062 1 O dyz 42 -0.411222 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886416D+00
MO Center= 4.8D-01, -6.4D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.150647 4 O s 222 -2.680126 8 H s
151 2.210743 6 Cl s 188 2.116981 7 Cl s
129 1.800901 5 C pz 122 -1.729373 5 C s
128 1.583216 5 C py 98 1.292405 4 O px
144 -1.255084 5 C dyz 99 1.052013 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950046D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.716343 2 C px 32 -1.091588 2 C px
58 -1.081567 2 C dzz 188 -1.079367 7 Cl s
35 -1.035732 2 C s 40 -0.996894 2 C px
223 -0.970935 8 H s 68 0.914477 3 O s
10 0.871627 1 O s 97 -0.793085 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063126D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.903221 4 O s 130 5.115890 5 C s
221 4.859711 8 H s 223 -3.711448 8 H s
101 -3.145685 4 O s 122 -3.036930 5 C s
140 -2.071638 5 C dxx 145 -1.622937 5 C dzz
188 1.570473 7 Cl s 229 -1.542977 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147559D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.849936 3 O s 10 4.473466 1 O s
72 -2.672379 3 O s 14 -2.629586 1 O s
43 2.137565 2 C s 87 -2.037156 3 O dzz
29 -1.914358 1 O dzz 82 -1.877476 3 O dxx
85 -1.844724 3 O dyy 39 1.814747 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176734D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.548635 4 O s 101 -2.752498 4 O s
114 -2.337968 4 O dyy 116 -2.261629 4 O dzz
111 -2.136183 4 O dxx 221 -1.906027 8 H s
93 -1.344075 4 O s 123 -1.240064 5 C px
141 1.236925 5 C dxy 122 1.221367 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221499D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.984502 1 O s 68 -4.655253 3 O s
38 -2.973039 2 C pz 29 -2.218653 1 O dzz
87 2.033454 3 O dzz 27 -1.642411 1 O dyy
24 -1.599244 1 O dxx 82 1.542412 3 O dxx
85 1.486138 3 O dyy 14 -1.452725 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271419D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327357 2 C dxy 50 -0.683507 2 C dyy
54 -0.657400 2 C dxy 47 0.619619 2 C dxx
49 0.554665 2 C dxz 97 -0.546542 4 O s
222 0.444788 8 H s 223 0.416428 8 H s
56 0.325372 2 C dyy 53 -0.319958 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332405D+00
MO Center= 7.5D-01, -1.1D+00, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.874882 5 C dxy 139 0.837191 5 C dzz
138 -0.622723 5 C dyz 141 -0.575278 5 C dxy
145 -0.529354 5 C dzz 137 -0.480383 5 C dyy
144 0.432123 5 C dyz 68 0.393634 3 O s
134 -0.357232 5 C dxx 48 -0.349548 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345263D+00
MO Center= 5.4D-01, -8.9D-01, -8.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.702914 4 O s 221 1.690554 8 H s
144 -1.424163 5 C dyz 123 1.302840 5 C px
151 -1.188005 6 Cl s 101 -1.135115 4 O s
125 -1.099769 5 C pz 198 1.068575 7 Cl px
130 0.991752 5 C s 111 -0.956987 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355609D+00
MO Center= -1.7D+00, 8.3D-01, 6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.325167 4 O s 48 -1.142540 2 C dxy
130 0.979536 5 C s 10 0.952105 1 O s
221 0.905685 8 H s 223 -0.859284 8 H s
68 0.806234 3 O s 144 -0.769261 5 C dyz
151 0.751340 6 Cl s 123 0.675022 5 C px
Vector 172 Occ=0.000000D+00 E= 3.439235D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.999304 5 C dxz 137 -0.812536 5 C dyy
134 0.680421 5 C dxx 135 -0.579643 5 C dxy
138 0.521086 5 C dyz 142 -0.436674 5 C dxz
140 -0.338285 5 C dxx 141 0.339936 5 C dxy
113 0.335341 4 O dxz 143 0.332375 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478832D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.663614 4 O s 126 3.344259 5 C s
142 -2.029357 5 C dxz 222 -1.661592 8 H s
128 1.620507 5 C py 122 -1.597695 5 C s
143 -1.484957 5 C dyy 221 -1.456465 8 H s
188 -1.324216 7 Cl s 141 -1.286598 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492400D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.576745 2 C dyz 28 0.721430 1 O dyz
86 0.713132 3 O dyz 49 0.542356 2 C dxz
48 -0.517096 2 C dxy 52 0.498763 2 C dzz
50 -0.351351 2 C dyy 12 0.317940 1 O py
70 -0.317077 3 O py 83 -0.281949 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519409D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.904116 1 O s 68 -2.906196 3 O s
42 2.101454 2 C pz 49 1.637148 2 C dxz
51 -0.778498 2 C dyz 26 0.755578 1 O dxz
87 0.690587 3 O dzz 14 0.677730 1 O s
72 -0.673051 3 O s 24 -0.640971 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562743D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.360675 5 C s 97 -1.719827 4 O s
188 -1.692861 7 Cl s 122 -1.594893 5 C s
221 1.422002 8 H s 145 -1.354208 5 C dzz
143 -1.223773 5 C dyy 135 -1.129441 5 C dxy
136 0.972259 5 C dxz 141 0.861141 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.675862D+00
MO Center= 8.0D-01, -1.0D+00, -7.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.352710 5 C s 221 2.979755 8 H s
122 -2.859376 5 C s 68 -2.294594 3 O s
125 -2.081325 5 C pz 145 -2.036747 5 C dzz
10 1.948637 1 O s 229 -1.897716 8 H pz
42 1.491416 2 C pz 124 -1.431925 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691643D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.695361 1 O s 68 -12.622795 3 O s
42 8.907625 2 C pz 38 4.828684 2 C pz
13 3.753914 1 O pz 71 3.687313 3 O pz
14 2.906381 1 O s 72 -2.913635 3 O s
40 -2.042336 2 C px 41 -1.833767 2 C py
Vector 179 Occ=0.000000D+00 E= 3.922886D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.156944 8 H s 124 -1.900471 5 C py
126 -1.782414 5 C s 125 -1.646455 5 C pz
144 -1.410527 5 C dyz 135 1.097250 5 C dxy
229 -1.058709 8 H pz 228 -0.927524 8 H py
127 0.866896 5 C px 130 -0.854916 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000626D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103406 2 C s 58 1.734119 2 C dzz
35 -1.440259 2 C s 52 -1.374082 2 C dzz
55 -1.334364 2 C dxz 57 -1.219119 2 C dyz
56 -1.078121 2 C dyy 53 -1.048952 2 C dxx
49 0.834818 2 C dxz 51 0.773577 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087643D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.035861 1 O s 68 -0.887699 3 O s
42 0.824271 2 C pz 225 0.826537 8 H py
226 -0.699207 8 H pz 229 0.673692 8 H pz
228 -0.662263 8 H py 224 -0.554281 8 H px
227 0.462449 8 H px 39 -0.419707 2 C s
Vector 182 Occ=0.000000D+00 E= 4.226896D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.802179 4 O s 126 -2.508224 5 C s
101 1.321953 4 O s 127 1.281912 5 C px
227 -1.229378 8 H px 221 -1.205025 8 H s
128 1.161272 5 C py 224 1.021018 8 H px
125 0.962018 5 C pz 124 0.929713 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653726D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.827176 7 Cl s 187 6.868366 7 Cl s
214 -4.227177 7 Cl dxx 217 -4.243568 7 Cl dyy
219 -4.235373 7 Cl dzz 186 -3.719918 7 Cl s
204 -3.264505 7 Cl s 208 -3.197266 7 Cl dxx
211 -3.197897 7 Cl dyy 213 -3.198827 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760430D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.822393 6 Cl s 150 6.433778 6 Cl s
182 -4.014169 6 Cl dzz 180 -3.946203 6 Cl dyy
177 -3.896403 6 Cl dxx 149 -3.457930 6 Cl s
171 -2.990477 6 Cl dxx 174 -2.967514 6 Cl dyy
176 -2.947773 6 Cl dzz 223 1.954261 8 H s
Vector 185 Occ=0.000000D+00 E= 4.851695D+00
MO Center= 6.9D-01, -7.4D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.900734 6 Cl s 150 2.671369 6 Cl s
177 -1.605161 6 Cl dxx 180 -1.566301 6 Cl dyy
223 1.511767 8 H s 182 -1.470061 6 Cl dzz
149 -1.427095 6 Cl s 130 -1.408125 5 C s
222 1.340553 8 H s 167 -1.268770 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086634D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002614 1 O py 66 0.975672 3 O py
4 -0.804876 1 O py 62 -0.782460 3 O py
12 -0.709313 1 O py 70 -0.705842 3 O py
130 0.438584 5 C s 7 0.436235 1 O px
65 0.435467 3 O px 16 0.390523 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120701D+00
MO Center= 7.6D-02, -1.8D+00, -1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.041950 4 O py 96 -0.886077 4 O pz
91 -0.840876 4 O py 92 0.715195 4 O pz
99 -0.680368 4 O py 94 -0.638123 4 O px
100 0.593322 4 O pz 90 0.514743 4 O px
98 0.442118 4 O px 103 0.385902 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131078D+00
MO Center= -2.4D+00, 1.3D+00, 9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.977175 1 O px 65 0.959835 3 O px
151 0.912120 6 Cl s 39 -0.779907 2 C s
3 -0.771284 1 O px 61 -0.755490 3 O px
130 -0.753550 5 C s 11 -0.749448 1 O px
69 -0.717333 3 O px 150 0.618957 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166375D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.959602 3 O py 8 0.884736 1 O py
62 0.771723 3 O py 4 -0.712467 1 O py
7 0.579858 1 O px 3 -0.464343 1 O px
65 -0.452101 3 O px 70 0.414699 3 O py
151 0.412248 6 Cl s 51 0.398457 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192100D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.531113 2 C pz 68 -1.521973 3 O s
10 1.453967 1 O s 14 1.030673 1 O s
7 -0.954713 1 O px 65 0.956015 3 O px
72 -0.845042 3 O s 61 -0.765363 3 O px
3 0.756318 1 O px 66 -0.577910 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244713D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.055640 7 Cl s 204 -1.493442 7 Cl s
94 -1.156255 4 O px 96 1.056554 4 O pz
131 0.994589 5 C px 90 0.905611 4 O px
98 0.885674 4 O px 133 -0.813819 5 C pz
92 -0.807027 4 O pz 217 -0.628193 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200954D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944784 2 C pz 9 1.611961 1 O pz
67 1.617442 3 O pz 29 1.010732 1 O dzz
87 -1.012763 3 O dzz 63 -0.886279 3 O pz
5 -0.880800 1 O pz 36 -0.666466 2 C px
37 -0.611233 2 C py 71 0.505519 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.290161D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.603193 5 C s 126 -2.215484 5 C s
124 -1.863833 5 C py 95 -1.720077 4 O py
97 -1.623946 4 O s 143 1.397635 5 C dyy
123 -1.386584 5 C px 94 -1.332218 4 O px
112 -1.285700 4 O dxy 125 -1.200065 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645681D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.188970 2 C dzz 35 6.158307 2 C s
68 -4.641080 3 O s 10 -4.612556 1 O s
39 -3.561183 2 C s 55 -2.477663 2 C dxz
13 -2.415928 1 O pz 71 2.358220 3 O pz
57 -2.270261 2 C dyz 53 1.996580 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765817D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.025994 1 O dxy 77 -0.939684 3 O dxy
79 0.489803 3 O dyy 25 -0.475526 1 O dxy
78 -0.435396 3 O dxz 83 0.436821 3 O dxy
18 0.416438 1 O dxx 21 -0.417943 1 O dyy
76 -0.396304 3 O dxx 20 0.345463 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767553D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.880777 3 O dxy 19 0.838923 1 O dxy
18 -0.535288 1 O dxx 21 0.490463 1 O dyy
76 0.468141 3 O dxx 79 -0.469449 3 O dyy
80 -0.467599 3 O dyz 83 0.411147 3 O dxy
25 -0.390448 1 O dxy 22 0.335535 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855675D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066779 4 O dxy 110 0.810538 4 O dzz
109 -0.778710 4 O dyz 105 -0.573488 4 O dxx
112 -0.544797 4 O dxy 116 -0.413295 4 O dzz
115 0.398093 4 O dyz 111 0.293481 4 O dxx
108 -0.237060 4 O dyy 141 0.177270 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872449D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.965015 3 O dxy 19 0.954349 1 O dxy
83 -0.509425 3 O dxy 25 -0.503040 1 O dxy
21 -0.493050 1 O dyy 79 -0.475419 3 O dyy
18 0.437643 1 O dxx 76 0.437999 3 O dxx
20 0.408094 1 O dxz 78 0.385697 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877143D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.917857 1 O dxy 77 0.922298 3 O dxy
18 -0.503131 1 O dxx 25 -0.484377 1 O dxy
76 -0.486264 3 O dxx 83 -0.486179 3 O dxy
21 0.468108 1 O dyy 79 0.459922 3 O dyy
80 0.412069 3 O dyz 22 0.392145 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905845D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.540389 4 O dxz 113 -0.917068 4 O dxz
109 -0.880629 4 O dyz 221 0.734811 8 H s
130 0.728389 5 C s 142 0.615866 5 C dxz
108 0.481886 4 O dyy 126 -0.453304 5 C s
128 -0.446913 5 C py 101 -0.424018 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037697D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.146163 1 O dyz 80 -1.144314 3 O dyz
28 -0.755097 1 O dyz 86 0.753891 3 O dyz
78 -0.398795 3 O dxz 19 -0.396563 1 O dxy
20 0.378135 1 O dxz 81 -0.360878 3 O dzz
23 0.359082 1 O dzz 77 0.349610 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.075075D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033561 4 O dxz 108 -0.974724 4 O dyy
113 -0.725706 4 O dxz 114 0.685425 4 O dyy
105 0.520155 4 O dxx 110 0.455123 4 O dzz
111 -0.363862 4 O dxx 142 -0.338765 5 C dxz
143 0.336526 5 C dyy 116 -0.322216 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078060D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.171693 2 C dzz 35 1.491369 2 C s
10 -1.479215 1 O s 68 -1.476858 3 O s
78 -1.198244 3 O dxz 20 1.172245 1 O dxz
84 0.902355 3 O dxz 55 -0.798738 2 C dxz
26 -0.773349 1 O dxz 13 -0.748517 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.219090D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.501475 4 O dyz 97 -1.364538 4 O s
115 -1.240035 4 O dyz 140 0.850936 5 C dxx
100 -0.750147 4 O pz 144 -0.753480 5 C dyz
111 0.735544 4 O dxx 105 -0.707401 4 O dxx
130 0.609013 5 C s 99 -0.572119 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295512D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.352625 3 O s 10 4.323414 1 O s
42 3.787017 2 C pz 38 2.648580 2 C pz
14 2.129600 1 O s 72 -2.107156 3 O s
71 1.924225 3 O pz 13 1.900050 1 O pz
40 -0.855522 2 C px 87 -0.850561 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312737D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.857943 4 O s 145 -1.730594 5 C dzz
126 1.690515 5 C s 106 -1.637831 4 O dxy
143 -1.580988 5 C dyy 112 1.425868 4 O dxy
98 1.357845 4 O px 221 1.289153 8 H s
144 -1.281379 5 C dyz 99 1.204284 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359022D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.578597 2 C dyz 80 -1.134599 3 O dyz
86 1.116043 3 O dyz 22 -1.109338 1 O dyz
28 1.088420 1 O dyz 55 0.704864 2 C dxz
70 -0.674679 3 O py 12 0.656405 1 O py
20 -0.554281 1 O dxz 54 -0.552269 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367678D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.644782 2 C dxz 78 -1.242103 3 O dxz
84 1.244330 3 O dxz 20 -1.130231 1 O dxz
26 1.111509 1 O dxz 57 -0.953061 2 C dyz
22 0.779198 1 O dyz 28 -0.777376 1 O dyz
69 -0.748953 3 O px 11 0.651542 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485548D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.074658 2 C s 35 1.881667 2 C s
68 1.563068 3 O s 10 1.513296 1 O s
50 -1.351172 2 C dyy 47 -1.343559 2 C dxx
53 -1.046989 2 C dxx 56 -1.049563 2 C dyy
9 -0.715708 1 O pz 67 0.694994 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.920074D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.823722 5 C s 122 6.368173 5 C s
134 -3.110322 5 C dxx 137 -3.120331 5 C dyy
139 -3.093740 5 C dzz 140 -2.591900 5 C dxx
143 -2.520409 5 C dyy 145 -2.493763 5 C dzz
118 -1.761768 5 C s 130 -1.423401 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076780D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.516473 2 C s 35 4.931672 2 C s
58 -3.846573 2 C dzz 52 -3.195514 2 C dzz
53 -2.999803 2 C dxx 56 -2.999663 2 C dyy
47 -2.950612 2 C dxx 50 -2.945077 2 C dyy
31 -1.693277 2 C s 14 -1.605960 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446119D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935094 7 Cl s 188 4.803365 7 Cl s
185 -3.136062 7 Cl s 208 -2.604002 7 Cl dxx
211 -2.601135 7 Cl dyy 213 -2.602104 7 Cl dzz
217 -1.969115 7 Cl dyy 219 -1.965716 7 Cl dzz
214 -1.954334 7 Cl dxx 204 -1.521063 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458465D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961878 6 Cl s 151 4.616295 6 Cl s
148 -3.135849 6 Cl s 171 -2.597980 6 Cl dxx
174 -2.596059 6 Cl dyy 176 -2.596226 6 Cl dzz
177 -1.936694 6 Cl dxx 180 -1.941088 6 Cl dyy
182 -1.941038 6 Cl dzz 149 1.350473 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775797D+01
MO Center= 4.5D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.419701 4 O s 97 5.792618 4 O s
105 -3.155538 4 O dxx 108 -3.153619 4 O dyy
110 -3.158332 4 O dzz 111 -2.531468 4 O dxx
116 -2.530695 4 O dzz 114 -2.512714 4 O dyy
89 -1.896984 4 O s 101 -1.905623 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778550D+01
MO Center= -2.4D+00, 1.2D+00, 9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.515645 3 O s 6 5.224936 1 O s
68 3.832890 3 O s 10 3.416659 1 O s
93 -2.345205 4 O s 76 -2.311602 3 O dxx
79 -2.311708 3 O dyy 81 -2.281926 3 O dzz
18 -2.178492 1 O dxx 21 -2.177325 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789995D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.770000 1 O s 68 -6.584603 3 O s
6 5.236934 1 O s 64 -4.990698 3 O s
42 3.067119 2 C pz 23 -2.415195 1 O dzz
18 -2.391171 1 O dxx 21 -2.391617 1 O dyy
81 2.311884 3 O dzz 76 2.287174 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593778D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.368878 7 Cl py 190 2.345516 7 Cl py
194 -2.005652 7 Cl pz 191 -1.985874 7 Cl pz
196 -1.664148 7 Cl py 192 -1.481004 7 Cl px
189 -1.466398 7 Cl px 197 1.409015 7 Cl pz
195 1.040402 7 Cl px 199 0.864564 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605226D+01
MO Center= 9.5D-01, -5.3D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.497038 6 Cl py 153 2.472127 6 Cl py
159 -1.752643 6 Cl py 194 1.345884 7 Cl pz
191 1.334027 7 Cl pz 193 1.289534 7 Cl py
190 1.278152 7 Cl py 155 1.169481 6 Cl px
152 1.157863 6 Cl px 197 -0.954052 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611026D+01
MO Center= 1.9D+00, -4.8D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.011403 7 Cl pz 191 1.994677 7 Cl pz
193 1.977028 7 Cl py 190 1.960583 7 Cl py
156 -1.610206 6 Cl py 153 -1.594985 6 Cl py
197 -1.431143 7 Cl pz 196 -1.406514 7 Cl py
159 1.135020 6 Cl py 157 1.031568 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620707D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.795550 6 Cl px 152 2.771583 6 Cl px
158 -1.985085 6 Cl px 157 1.939398 6 Cl pz
154 1.922751 6 Cl pz 160 -1.376114 6 Cl pz
161 1.074766 6 Cl px 223 -0.875215 8 H s
163 0.732864 6 Cl pz 130 0.725228 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651623D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.521115 6 Cl pz 154 2.506349 6 Cl pz
160 -1.827089 6 Cl pz 156 1.718666 6 Cl py
153 1.708618 6 Cl py 155 -1.621418 6 Cl px
152 -1.611918 6 Cl px 159 -1.246003 6 Cl py
158 1.175729 6 Cl px 163 1.022976 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689631D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118400 7 Cl px 192 3.121436 7 Cl px
195 -2.366143 7 Cl px 198 1.554355 7 Cl px
191 -1.399706 7 Cl pz 194 -1.401065 7 Cl pz
197 1.062060 7 Cl pz 190 0.764087 7 Cl py
193 0.764828 7 Cl py 200 -0.698025 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512194D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.828638 5 C s 122 5.443843 5 C s
118 -4.496400 5 C s 140 -3.124028 5 C dxx
145 -2.934024 5 C dzz 143 -2.881178 5 C dyy
134 -2.721542 5 C dxx 139 -2.731671 5 C dzz
137 -2.698420 5 C dyy 117 2.533790 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545998D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.033042 2 C s 35 5.338130 2 C s
31 -4.531036 2 C s 53 -3.337073 2 C dxx
56 -3.350476 2 C dyy 47 -2.805665 2 C dxx
50 -2.804917 2 C dyy 58 -2.598606 2 C dzz
52 -2.561039 2 C dzz 30 2.542251 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691318D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892864 4 O s 93 5.241278 4 O s
89 -4.251355 4 O s 88 2.666960 4 O s
111 -2.346184 4 O dxx 114 -2.331882 4 O dyy
116 -2.340525 4 O dzz 105 -2.289679 4 O dxx
108 -2.288822 4 O dyy 110 -2.291942 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709820D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.929758 3 O s 6 3.757206 1 O s
68 3.775537 3 O s 10 3.411500 1 O s
60 -3.096261 3 O s 2 -2.938718 1 O s
59 1.937051 3 O s 1 1.838465 1 O s
76 -1.681947 3 O dxx 79 -1.681759 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762741D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.934799 1 O s 68 -6.740495 3 O s
6 3.525244 1 O s 64 -3.341821 3 O s
42 3.317179 2 C pz 2 -3.165535 1 O s
60 3.019673 3 O s 24 -2.023262 1 O dxx
27 -2.024182 1 O dyy 1 1.968442 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212376D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976053 7 Cl s 185 -1.762903 7 Cl s
183 -1.553030 7 Cl s 187 1.105011 7 Cl s
188 1.079588 7 Cl s 186 0.782105 7 Cl s
208 -0.616627 7 Cl dxx 211 -0.616050 7 Cl dyy
213 -0.616249 7 Cl dzz 217 -0.438253 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213614D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.975996 6 Cl s 148 -1.762584 6 Cl s
146 -1.553018 6 Cl s 150 1.111352 6 Cl s
151 1.040289 6 Cl s 149 0.782637 6 Cl s
171 -0.615581 6 Cl dxx 174 -0.615185 6 Cl dyy
176 -0.615203 6 Cl dzz 177 -0.431750 6 Cl dxx
center of mass
--------------
x = 0.02719793 y = 0.00182008 z = -0.00156480
moments of inertia (a.u.)
------------------
2108.380156940776 1021.597952093077 1174.756873093534
1021.597952093077 3362.899850106741 -782.273688279033
1174.756873093534 -782.273688279033 2906.102298724246
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.815389 -0.415385 -0.415385 0.015381
1 0 1 0 0.023795 0.014698 0.014698 -0.005601
1 0 0 1 -1.172788 -0.589214 -0.589214 0.005639
2 2 0 0 -51.369610 -540.176515 -540.176515 1028.983420
2 1 1 0 2.640651 255.272129 255.272129 -507.903607
2 1 0 1 5.084994 292.380804 292.380804 -579.676613
2 0 2 0 -46.962792 -229.576285 -229.576285 412.189778
2 0 1 1 -5.490992 -196.569503 -196.569503 387.648013
2 0 0 2 -57.325811 -344.313753 -344.313753 631.301695
Line search:
step= 1.00 grad=-3.0D-06 hess= 1.3D-06 energy= -1223.187699 mode=accept
new step= 1.00 predicted energy= -1223.187699
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43632680 1.78801788 0.04267781
2 C 6.0000 -2.62318854 1.53103587 1.16007338
3 O 8.0000 -2.93847867 1.32775976 2.26000345
4 O 8.0000 0.32610161 -2.12310582 -1.61294875
5 C 6.0000 0.98316821 -1.29397417 -1.10956843
6 Cl 17.0000 0.22750801 0.35999583 1.53828792
7 Cl 17.0000 2.68011927 -0.87271508 -1.86870114
8 H 1.0000 0.80822848 -0.65048136 -0.20088087
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4464466694
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0153811365 -0.0056008571 0.0056393164
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 255.8
Time prior to 1st pass: 255.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1877001722 -1.56D+03 2.03D-06 1.55D-07 261.4
d= 0,ls=0.0,diis 2 -1223.1877001391 3.31D-08 1.28D-06 5.25D-07 266.9
Total DFT energy = -1223.187700139105
One electron energy = -2373.985216638957
Coulomb energy = 903.943871977298
Exchange-Corr. energy = -93.592802146888
Nuclear repulsion energy = 340.446446669442
Numeric. integr. density = 72.000003833726
Total iterative time = 11.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014152D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907568D+01
MO Center= -2.9D+00, 1.3D+00, 2.2D+00, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.551409 3 O s 60 0.462343 3 O s
68 0.040343 3 O s 1 -0.037086 1 O s
2 -0.030997 1 O s
Vector 4 Occ=2.000000D+00 E=-1.907552D+01
MO Center= -2.4D+00, 1.8D+00, 5.3D-02, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551408 1 O s 2 0.462349 1 O s
10 0.038639 1 O s 59 0.037056 3 O s
60 0.031170 3 O s
Vector 5 Occ=2.000000D+00 E=-1.905609D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463491 4 O s
97 0.033155 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023273D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453203 2 C s
39 0.087986 2 C s 35 0.031635 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019014D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565114 5 C s 118 0.453581 5 C s
126 0.069265 5 C s 122 0.029477 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329328D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199948D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091906D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095403 7 Cl px 191 -0.504551 7 Cl pz
192 0.296189 7 Cl px 190 0.259181 7 Cl py
194 -0.136427 7 Cl pz 193 0.070080 7 Cl py
195 0.046953 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085597D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855772 7 Cl py 191 -0.712943 7 Cl pz
189 -0.530869 7 Cl px 193 0.231340 7 Cl py
194 -0.192729 7 Cl pz 192 -0.143509 7 Cl px
196 0.036279 7 Cl py 197 -0.030224 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084326D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871521 7 Cl pz 190 0.850282 7 Cl py
194 0.235590 7 Cl pz 193 0.229849 7 Cl py
189 0.200242 7 Cl px 192 0.054130 7 Cl px
197 0.036839 7 Cl pz 196 0.035940 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958524D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.823608 6 Cl pz 153 0.716236 6 Cl py
152 -0.575240 6 Cl px 157 0.222660 6 Cl pz
156 0.193632 6 Cl py 155 -0.155515 6 Cl px
160 0.035032 6 Cl pz 159 0.030466 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957957D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.922131 6 Cl px 154 0.799910 6 Cl pz
155 0.249290 6 Cl px 157 0.216248 6 Cl pz
153 -0.179230 6 Cl py 156 -0.048453 6 Cl py
158 0.039180 6 Cl px 160 0.033990 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957620D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988527 6 Cl py 152 0.584016 6 Cl px
154 -0.451758 6 Cl pz 156 0.267235 6 Cl py
155 0.157881 6 Cl px 157 -0.122127 6 Cl pz
159 0.041982 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032114D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.329906 1 O s 64 0.329247 3 O s
35 0.317903 2 C s 39 0.181465 2 C s
10 0.146162 1 O s 68 0.146616 3 O s
31 -0.126617 2 C s 2 -0.113621 1 O s
60 -0.113420 3 O s 30 -0.087280 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917471D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367755 1 O s 64 -0.368403 3 O s
10 0.238018 1 O s 68 -0.238300 3 O s
34 -0.160538 2 C pz 38 -0.151772 2 C pz
2 -0.124969 1 O s 60 0.125177 3 O s
9 0.091733 1 O pz 67 0.090409 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.900570D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494055 4 O s 97 0.280153 4 O s
122 0.222993 5 C s 89 -0.167146 4 O s
88 -0.108740 4 O s 126 0.102856 5 C s
118 -0.096141 5 C s 95 0.085418 4 O py
124 -0.079564 5 C py 120 -0.072148 5 C py
Vector 19 Occ=2.000000D+00 E=-6.956352D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671783 7 Cl s 186 -0.376385 7 Cl s
188 0.267532 7 Cl s 185 -0.209039 7 Cl s
122 0.121421 5 C s 184 0.102269 7 Cl s
93 -0.094706 4 O s 214 0.077140 7 Cl dxx
123 0.074519 5 C px 204 0.070359 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.473877D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669272 6 Cl s 149 -0.388952 6 Cl s
151 0.345108 6 Cl s 148 -0.217323 6 Cl s
147 0.106231 6 Cl s 167 0.080990 6 Cl s
122 0.077879 5 C s 223 -0.067120 8 H s
130 0.060406 5 C s 182 0.057460 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.781251D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435939 5 C s 97 -0.242714 4 O s
93 -0.227198 4 O s 187 -0.204757 7 Cl s
126 0.159158 5 C s 150 -0.151844 6 Cl s
221 0.142987 8 H s 188 -0.142157 7 Cl s
118 -0.134061 5 C s 220 0.120641 8 H s
Vector 22 Occ=2.000000D+00 E=-4.366866D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414424 2 C s 10 -0.318152 1 O s
68 -0.319161 3 O s 64 -0.259305 3 O s
6 -0.257845 1 O s 9 0.201279 1 O pz
67 -0.199584 3 O pz 5 0.151265 1 O pz
63 -0.149879 3 O pz 39 0.140064 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951162D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253317 1 O pz 67 0.244090 3 O pz
10 -0.217157 1 O s 68 0.213394 3 O s
38 -0.202618 2 C pz 6 -0.189249 1 O s
64 0.186923 3 O s 5 0.180555 1 O pz
63 0.174014 3 O pz 13 0.163449 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865632D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237753 2 C py 8 0.216437 1 O py
66 0.216516 3 O py 12 0.170508 1 O py
70 0.170968 3 O py 33 0.169213 2 C py
4 0.146752 1 O py 62 0.146825 3 O py
41 0.117458 2 C py 36 0.088006 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833106D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236710 2 C px 7 0.220728 1 O px
65 0.212093 3 O px 11 0.175805 1 O px
32 0.168915 2 C px 69 0.163114 3 O px
3 0.149560 1 O px 61 0.144367 3 O px
40 0.111744 2 C px 37 -0.098006 2 C py
Vector 26 Occ=2.000000D+00 E=-3.771768D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252025 4 O px 97 -0.224876 4 O s
125 -0.198515 5 C pz 90 0.177591 4 O px
93 -0.173946 4 O s 98 0.174520 4 O px
95 0.161823 4 O py 124 -0.151485 5 C py
121 -0.140563 5 C pz 221 -0.134342 8 H s
Vector 27 Occ=2.000000D+00 E=-3.489294D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241055 7 Cl px 96 0.223197 4 O pz
123 -0.219069 5 C px 100 0.171001 4 O pz
95 0.168091 4 O py 189 -0.156812 7 Cl px
92 0.155900 4 O pz 119 -0.149693 5 C px
187 0.146099 7 Cl s 188 0.144024 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.227106D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236945 4 O py 96 -0.198221 4 O pz
99 0.192709 4 O py 124 0.168593 5 C py
100 -0.161691 4 O pz 91 0.160437 4 O py
94 -0.148537 4 O px 125 -0.139778 5 C pz
92 -0.134245 4 O pz 98 -0.121351 4 O px
Vector 29 Occ=2.000000D+00 E=-2.441827D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290021 1 O py 66 -0.290290 3 O py
12 0.237798 1 O py 70 -0.238324 3 O py
4 0.198337 1 O py 62 -0.198559 3 O py
7 0.104351 1 O px 65 -0.104463 3 O px
57 -0.092987 2 C dyz 11 0.085507 1 O px
Vector 30 Occ=2.000000D+00 E=-2.417994D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300207 1 O px 65 -0.285450 3 O px
11 0.244057 1 O px 69 -0.235883 3 O px
3 0.205539 1 O px 61 -0.194797 3 O px
66 0.124248 3 O py 8 -0.110449 1 O py
70 0.100676 3 O py 55 -0.097432 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.960570D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374829 7 Cl py 200 -0.309970 7 Cl pz
202 0.248487 7 Cl py 198 -0.233199 7 Cl px
190 -0.231444 7 Cl py 203 -0.205548 7 Cl pz
191 0.191366 7 Cl pz 196 0.173313 7 Cl py
201 -0.154257 7 Cl px 189 0.144029 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.919992D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404826 7 Cl pz 199 0.271265 7 Cl py
203 0.264805 7 Cl pz 191 -0.253019 7 Cl pz
197 0.191024 7 Cl pz 202 0.186906 7 Cl py
190 -0.167902 7 Cl py 196 0.126512 7 Cl py
96 0.115239 4 O pz 198 -0.099746 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842290D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294930 7 Cl px 199 0.277048 7 Cl py
94 0.220453 4 O px 98 0.208171 4 O px
96 -0.196948 4 O pz 189 -0.186523 7 Cl px
201 0.180702 7 Cl px 100 -0.178645 4 O pz
202 0.179333 7 Cl py 190 -0.172706 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.871614D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.408078 6 Cl px 164 0.321843 6 Cl px
162 -0.288663 6 Cl py 152 -0.259073 6 Cl px
165 -0.224706 6 Cl py 130 -0.207720 5 C s
158 0.193805 6 Cl px 153 0.182924 6 Cl py
223 0.179185 8 H s 159 -0.136757 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.629175D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425636 6 Cl pz 166 0.321359 6 Cl pz
154 -0.268320 6 Cl pz 161 0.252613 6 Cl px
160 0.200454 6 Cl pz 164 0.193059 6 Cl px
152 -0.160160 6 Cl px 162 0.155903 6 Cl py
126 0.121994 5 C s 158 0.119848 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.454517D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407103 6 Cl py 165 0.304469 6 Cl py
163 -0.267222 6 Cl pz 153 -0.256968 6 Cl py
161 0.206149 6 Cl px 166 -0.198199 6 Cl pz
159 0.192135 6 Cl py 154 0.168363 6 Cl pz
164 0.155597 6 Cl px 152 -0.130127 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.440289D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390199 5 C py 129 -0.317665 5 C pz
124 0.250773 5 C py 127 -0.236310 5 C px
99 -0.212024 4 O py 125 -0.208908 5 C pz
103 -0.207657 4 O py 132 0.206845 5 C py
95 -0.188745 4 O py 133 -0.188915 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025315D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988931 2 C s 39 1.917873 2 C s
223 1.509817 8 H s 72 -1.308672 3 O s
14 -1.125593 1 O s 130 -1.076914 5 C s
44 -0.574672 2 C px 35 -0.385001 2 C s
75 0.374484 3 O pz 17 -0.330454 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.127917D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.447706 7 Cl s 223 -2.188962 8 H s
205 -1.439952 7 Cl px 130 -1.363318 5 C s
131 -1.150388 5 C px 133 1.054732 5 C pz
207 0.692307 7 Cl pz 126 -0.625365 5 C s
167 0.560323 6 Cl s 101 0.382039 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301377D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.493853 8 H s 130 -3.090100 5 C s
133 -1.659460 5 C pz 167 -1.273187 6 Cl s
132 -1.176412 5 C py 101 -1.001885 4 O s
222 0.682735 8 H s 43 -0.667199 2 C s
204 -0.583400 7 Cl s 39 -0.570248 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553946D-01
MO Center= -1.4D+00, 6.0D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.255801 5 C s 101 1.143474 4 O s
223 1.038977 8 H s 204 -0.914742 7 Cl s
46 0.910168 2 C pz 14 0.855205 1 O s
72 -0.815967 3 O s 131 0.804866 5 C px
205 0.737995 7 Cl px 45 0.575154 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571572D-01
MO Center= -2.3D+00, 1.4D+00, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.359448 1 O s 72 -2.029373 3 O s
46 1.782138 2 C pz 223 1.232377 8 H s
130 -1.119886 5 C s 42 1.013759 2 C pz
45 -0.849914 2 C py 41 -0.597501 2 C py
167 -0.578638 6 Cl s 101 0.438132 4 O s
Vector 43 Occ=0.000000D+00 E= 1.593305D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.481133 3 O s 14 -0.926622 1 O s
44 0.926925 2 C px 46 -0.907544 2 C pz
40 0.709185 2 C px 223 -0.555242 8 H s
42 -0.491662 2 C pz 39 -0.390236 2 C s
15 -0.385048 1 O px 36 0.349909 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608660D-01
MO Center= -8.1D-01, 2.3D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.732327 5 C s 101 -1.484183 4 O s
204 1.408386 7 Cl s 131 -1.329258 5 C px
14 1.114322 1 O s 72 -0.983482 3 O s
46 0.932340 2 C pz 205 -0.857331 7 Cl px
132 -0.787093 5 C py 130 -0.700396 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674911D-01
MO Center= 3.9D-01, 1.6D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.853461 5 C s 223 -4.176146 8 H s
167 1.963925 6 Cl s 101 -1.411091 4 O s
204 -1.132803 7 Cl s 170 -1.034033 6 Cl pz
44 -1.014534 2 C px 205 0.612237 7 Cl px
131 0.595292 5 C px 43 -0.498782 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744872D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.428513 4 O s 126 -1.331050 5 C s
45 -1.174214 2 C py 132 0.722645 5 C py
46 -0.509855 2 C pz 205 0.471260 7 Cl px
167 -0.450398 6 Cl s 133 0.413416 5 C pz
207 -0.394632 7 Cl pz 170 0.375451 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788480D-01
MO Center= 1.3D+00, -4.7D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.903535 8 H s 130 1.782003 5 C s
72 -1.259924 3 O s 43 1.065268 2 C s
46 0.929067 2 C pz 39 0.871002 2 C s
101 -0.738930 4 O s 44 0.700746 2 C px
207 -0.688202 7 Cl pz 206 0.668738 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967041D-01
MO Center= 7.7D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.507814 8 H s 130 2.468981 5 C s
43 1.895112 2 C s 44 1.598749 2 C px
206 -1.432307 7 Cl py 132 1.419151 5 C py
133 0.996088 5 C pz 167 -0.967690 6 Cl s
14 -0.854997 1 O s 207 -0.725149 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059937D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.146585 8 H s 130 -4.126045 5 C s
131 1.413874 5 C px 43 -1.331085 2 C s
205 -1.333951 7 Cl px 101 1.267674 4 O s
207 -1.273538 7 Cl pz 167 -1.008146 6 Cl s
170 0.922306 6 Cl pz 44 -0.870086 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132495D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.732449 5 C pz 204 1.190981 7 Cl s
39 -1.031015 2 C s 207 -1.032768 7 Cl pz
131 -0.895733 5 C px 223 -0.833068 8 H s
206 0.816235 7 Cl py 132 -0.803740 5 C py
72 0.614535 3 O s 188 0.513984 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252560D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.603572 5 C px 170 -1.211077 6 Cl pz
130 1.174505 5 C s 44 1.057196 2 C px
204 -0.989876 7 Cl s 43 0.815813 2 C s
223 -0.786827 8 H s 126 -0.710680 5 C s
45 -0.572906 2 C py 101 0.570527 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316598D-01
MO Center= 2.0D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.082873 5 C s 204 -2.347471 7 Cl s
39 2.201349 2 C s 132 1.512591 5 C py
169 -1.115563 6 Cl py 205 1.083390 7 Cl px
222 -1.036127 8 H s 223 -1.003122 8 H s
168 -0.913835 6 Cl px 72 -0.830240 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473452D-01
MO Center= -1.5D-02, -4.7D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.217257 5 C s 204 -6.593003 7 Cl s
223 -3.448917 8 H s 131 3.226681 5 C px
133 -2.368254 5 C pz 205 1.871061 7 Cl px
206 1.637515 7 Cl py 167 1.221686 6 Cl s
188 1.154756 7 Cl s 169 -1.008922 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483953D-01
MO Center= -1.3D+00, 7.5D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.257839 2 C s 130 3.546681 5 C s
204 -3.104610 7 Cl s 14 -2.899592 1 O s
72 -2.813218 3 O s 43 1.974238 2 C s
35 -1.623931 2 C s 131 1.609826 5 C px
75 1.477925 3 O pz 17 -1.291991 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524146D-01
MO Center= 2.6D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.787779 5 C s 223 -10.945782 8 H s
133 3.232276 5 C pz 39 -2.269264 2 C s
132 1.953645 5 C py 222 -1.923072 8 H s
167 1.759546 6 Cl s 14 1.357876 1 O s
126 -1.304932 5 C s 43 -1.043007 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752145D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.703054 7 Cl s 130 -6.261258 5 C s
188 -3.256568 7 Cl s 205 -3.177861 7 Cl px
223 -3.089628 8 H s 131 -2.963775 5 C px
207 1.826109 7 Cl pz 133 1.499003 5 C pz
167 1.077916 6 Cl s 43 1.010022 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789629D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.864701 2 C s 223 -5.809358 8 H s
130 3.626811 5 C s 168 3.092369 6 Cl px
72 -2.412883 3 O s 14 -2.330289 1 O s
167 -2.058347 6 Cl s 151 1.871872 6 Cl s
44 1.844240 2 C px 204 1.759379 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007350D-01
MO Center= -1.4D+00, 3.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.490785 7 Cl s 223 -4.212715 8 H s
39 2.891187 2 C s 126 2.253327 5 C s
133 2.147309 5 C pz 43 -2.131532 2 C s
131 -2.012817 5 C px 101 -1.853440 4 O s
205 -1.320385 7 Cl px 103 -1.313594 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014077D-01
MO Center= -1.2D-01, 4.9D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.293749 8 H s 130 -9.229188 5 C s
167 -6.000784 6 Cl s 151 2.987488 6 Cl s
39 -2.353849 2 C s 170 1.986557 6 Cl pz
222 1.746768 8 H s 43 -1.710105 2 C s
168 -1.479887 6 Cl px 133 -1.459447 5 C pz
Vector 60 Occ=0.000000D+00 E= 3.180710D-01
MO Center= -3.1D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.604439 5 C s 223 -4.690291 8 H s
204 -4.049779 7 Cl s 126 3.965314 5 C s
101 -3.900367 4 O s 132 1.947903 5 C py
103 -1.751112 4 O py 102 -1.677149 4 O px
43 1.614357 2 C s 131 1.415622 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297573D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.054409 5 C s 204 -4.757490 7 Cl s
167 3.122799 6 Cl s 223 -3.076307 8 H s
131 2.344434 5 C px 151 -2.292523 6 Cl s
170 -1.855799 6 Cl pz 133 -1.546730 5 C pz
43 1.528064 2 C s 205 1.365428 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428080D-01
MO Center= -1.7D+00, 5.1D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.405622 1 O s 223 3.291281 8 H s
72 -2.367469 3 O s 17 2.309401 1 O pz
42 2.249070 2 C pz 75 2.168126 3 O pz
204 -2.150986 7 Cl s 68 -1.300323 3 O s
43 -1.291174 2 C s 131 1.297400 5 C px
Vector 63 Occ=0.000000D+00 E= 3.642217D-01
MO Center= -6.0D-01, -5.3D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.552914 5 C s 72 -2.973101 3 O s
132 1.921984 5 C py 222 -1.885815 8 H s
42 1.861997 2 C pz 14 1.809900 1 O s
103 -1.752241 4 O py 17 1.650203 1 O pz
75 1.483587 3 O pz 130 1.066659 5 C s
Vector 64 Occ=0.000000D+00 E= 3.667768D-01
MO Center= -5.8D-01, 1.6D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.654080 8 H s 126 -3.263657 5 C s
133 -2.449615 5 C pz 130 -2.260721 5 C s
17 1.776959 1 O pz 132 -1.582881 5 C py
75 1.553077 3 O pz 42 1.544365 2 C pz
14 1.496110 1 O s 72 -1.503495 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759115D-01
MO Center= -1.7D+00, 5.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.634377 3 O py 133 1.555356 5 C pz
45 -1.380515 2 C py 126 1.216439 5 C s
104 -1.195803 4 O pz 46 -1.163655 2 C pz
15 1.115922 1 O px 131 1.082833 5 C px
223 -1.029128 8 H s 101 0.957379 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777147D-01
MO Center= -1.6D+00, 4.9D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.936729 5 C s 223 -2.544531 8 H s
101 -1.934007 4 O s 73 -1.713788 3 O px
167 1.554864 6 Cl s 204 1.486442 7 Cl s
16 -1.304461 1 O py 44 1.209566 2 C px
130 1.194580 5 C s 102 -1.130530 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890885D-01
MO Center= -2.1D+00, 1.2D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.404176 5 C s 204 -4.106032 7 Cl s
223 -3.947620 8 H s 39 -3.702942 2 C s
101 -2.220741 4 O s 167 2.156355 6 Cl s
126 1.766902 5 C s 44 1.695735 2 C px
133 -1.672117 5 C pz 131 1.620884 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930379D-01
MO Center= -7.8D-01, -3.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.092016 5 C s 223 -6.111144 8 H s
101 -5.515454 4 O s 72 -4.339347 3 O s
167 3.325783 6 Cl s 126 3.055649 5 C s
14 2.749092 1 O s 39 2.513427 2 C s
46 1.957130 2 C pz 222 -1.812444 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964204D-01
MO Center= -1.6D+00, 7.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.941644 1 O s 72 -4.811736 3 O s
223 4.684762 8 H s 130 -3.544921 5 C s
167 -3.414039 6 Cl s 42 2.861630 2 C pz
46 2.557622 2 C pz 39 -2.415409 2 C s
101 2.404742 4 O s 126 -2.073225 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325326D-01
MO Center= -5.8D-02, -1.4D+00, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.551709 5 C px 204 -4.363788 7 Cl s
133 -3.356800 5 C pz 102 -2.260064 4 O px
72 -2.125359 3 O s 97 -2.083267 4 O s
223 2.058474 8 H s 104 1.745115 4 O pz
222 1.642078 8 H s 14 1.581496 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638477D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.437588 2 C s 14 -5.999384 1 O s
72 -5.958722 3 O s 43 4.676176 2 C s
204 -3.377152 7 Cl s 130 3.037321 5 C s
131 2.008418 5 C px 101 1.980863 4 O s
223 -1.555422 8 H s 75 1.453215 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.704106D-01
MO Center= 9.4D-01, -1.2D+00, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.464242 5 C s 101 -7.807072 4 O s
130 3.750646 5 C s 223 -2.554758 8 H s
128 -2.336540 5 C py 204 2.282921 7 Cl s
103 -2.220439 4 O py 39 2.177285 2 C s
131 -2.151446 5 C px 133 1.959696 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216259D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.853729 5 C s 201 2.709866 7 Cl px
130 -2.659647 5 C s 188 -2.417896 7 Cl s
101 1.780203 4 O s 223 1.719464 8 H s
203 -1.520582 7 Cl pz 205 -1.337769 7 Cl px
127 1.327367 5 C px 131 1.063251 5 C px
Vector 74 Occ=0.000000D+00 E= 5.401867D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.836149 2 C s 101 0.778864 4 O s
131 0.700971 5 C px 126 -0.624763 5 C s
204 -0.529736 7 Cl s 215 -0.531007 7 Cl dxy
202 -0.515108 7 Cl py 201 0.497769 7 Cl px
206 0.480673 7 Cl py 214 0.445450 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.675677D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.250203 8 H s 126 -3.185274 5 C s
151 -1.665222 6 Cl s 101 -1.640404 4 O s
122 1.501828 5 C s 128 -1.355214 5 C py
127 -1.118215 5 C px 97 -1.017924 4 O s
221 -0.998966 8 H s 143 0.849488 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.766331D-01
MO Center= 1.6D+00, -7.1D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.371660 5 C s 39 -2.675045 2 C s
101 -2.418712 4 O s 130 -2.026019 5 C s
204 1.272181 7 Cl s 202 -1.190252 7 Cl py
127 -1.107698 5 C px 122 -0.989160 5 C s
14 0.907814 1 O s 132 -0.911673 5 C py
Vector 77 Occ=0.000000D+00 E= 5.850555D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302576 7 Cl py 203 -1.243854 7 Cl pz
201 -0.959395 7 Cl px 207 0.814793 7 Cl pz
206 -0.746499 7 Cl py 199 -0.670701 7 Cl py
200 0.621586 7 Cl pz 205 0.580130 7 Cl px
14 -0.465256 1 O s 198 0.438519 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.880982D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.707862 5 C py 222 -0.670882 8 H s
219 0.650635 7 Cl dzz 130 0.557473 5 C s
217 -0.550812 7 Cl dyy 206 -0.545122 7 Cl py
216 0.546598 7 Cl dxz 202 0.509241 7 Cl py
126 -0.476449 5 C s 39 0.451040 2 C s
Vector 79 Occ=0.000000D+00 E= 5.988933D-01
MO Center= 2.3D-01, 1.7D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.399609 2 C s 126 -4.341169 5 C s
130 3.501755 5 C s 151 2.259462 6 Cl s
35 -2.166306 2 C s 223 -2.046143 8 H s
72 -1.995895 3 O s 122 1.820535 5 C s
14 -1.756786 1 O s 132 1.293336 5 C py
Vector 80 Occ=0.000000D+00 E= 6.153895D-01
MO Center= 1.6D-01, -1.0D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.045714 5 C s 223 -7.620176 8 H s
126 -6.235934 5 C s 39 -4.891978 2 C s
222 -2.600591 8 H s 122 2.532190 5 C s
133 2.227208 5 C pz 72 1.894476 3 O s
35 1.832826 2 C s 167 1.642620 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255017D-01
MO Center= 4.3D-01, 2.3D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.370110 5 C s 223 -1.758407 8 H s
204 -1.635511 7 Cl s 101 -1.440263 4 O s
166 1.243378 6 Cl pz 126 -0.956128 5 C s
170 -0.936179 6 Cl pz 165 0.843070 6 Cl py
203 -0.791964 7 Cl pz 169 -0.737421 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.338826D-01
MO Center= 1.4D+00, -7.3D-01, -9.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.827734 5 C s 204 -3.644959 7 Cl s
126 3.280172 5 C s 223 -3.129321 8 H s
101 -3.101058 4 O s 188 2.207788 7 Cl s
39 1.719107 2 C s 43 1.600152 2 C s
131 1.452253 5 C px 14 -1.367757 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380652D-01
MO Center= 6.9D-01, -4.2D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.446951 5 C s 223 4.547952 8 H s
130 -2.946125 5 C s 122 -2.733873 5 C s
204 -2.329224 7 Cl s 188 1.973544 7 Cl s
133 -1.815423 5 C pz 43 -1.743524 2 C s
140 -1.502533 5 C dxx 143 -1.495209 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612173D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.062467 5 C s 166 -1.603697 6 Cl pz
222 -1.592529 8 H s 72 1.531234 3 O s
188 1.481042 7 Cl s 41 1.457449 2 C py
223 -1.440974 8 H s 14 -1.128850 1 O s
129 0.860138 5 C pz 167 0.860668 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.725207D-01
MO Center= 8.9D-01, -1.1D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.824389 7 Cl s 204 -5.557444 7 Cl s
130 4.223790 5 C s 187 -2.140350 7 Cl s
39 -1.792913 2 C s 131 1.762577 5 C px
43 1.508178 2 C s 164 -1.496555 6 Cl px
168 1.433882 6 Cl px 205 1.427563 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880467D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.856706 2 C s 188 2.689645 7 Cl s
14 -2.424448 1 O s 204 -2.111187 7 Cl s
126 -1.926506 5 C s 35 -1.767276 2 C s
42 -1.386891 2 C pz 165 1.188143 6 Cl py
56 -1.065614 2 C dyy 130 0.952716 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958180D-01
MO Center= -1.2D-01, 2.8D-01, 6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.058454 2 C s 188 3.096306 7 Cl s
35 -3.023862 2 C s 223 3.037192 8 H s
204 -2.008729 7 Cl s 14 -1.870233 1 O s
53 -1.707241 2 C dxx 72 -1.661790 3 O s
56 -1.517753 2 C dyy 130 -1.491075 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034228D-01
MO Center= -1.0D+00, 9.0D-01, 9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.675499 2 C s 14 -3.057839 1 O s
35 -2.415272 2 C s 223 1.571444 8 H s
53 -1.469622 2 C dxx 41 1.283988 2 C py
58 -1.265038 2 C dzz 17 -1.195750 1 O pz
204 -1.198309 7 Cl s 130 -1.110688 5 C s
Vector 89 Occ=0.000000D+00 E= 7.050410D-01
MO Center= -9.7D-01, 5.4D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.368882 2 C s 126 -8.185218 5 C s
72 -4.139028 3 O s 35 -3.425119 2 C s
188 2.770418 7 Cl s 14 -2.608158 1 O s
122 2.445666 5 C s 222 2.352456 8 H s
43 2.240479 2 C s 130 2.088399 5 C s
Vector 90 Occ=0.000000D+00 E= 7.134967D-01
MO Center= -3.4D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.174428 2 C pz 72 -4.564933 3 O s
68 -3.375416 3 O s 14 3.353333 1 O s
39 3.081312 2 C s 10 2.987615 1 O s
130 2.505005 5 C s 151 -2.411790 6 Cl s
223 -1.717996 8 H s 75 1.708911 3 O pz
Vector 91 Occ=0.000000D+00 E= 7.254271D-01
MO Center= 1.9D-01, -3.9D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.081699 2 C s 126 8.851653 5 C s
188 -7.719736 7 Cl s 204 6.979131 7 Cl s
223 -3.857185 8 H s 72 -3.357443 3 O s
35 -3.175340 2 C s 187 2.725920 7 Cl s
122 -2.703423 5 C s 131 -2.282325 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361286D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.218567 2 C s 35 -2.419777 2 C s
126 -2.038553 5 C s 130 2.037445 5 C s
58 -1.554452 2 C dzz 53 -1.452316 2 C dxx
223 -1.249833 8 H s 14 -1.209290 1 O s
40 1.208692 2 C px 151 -1.177609 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.540449D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.745736 8 H s 151 3.300587 6 Cl s
130 -2.513494 5 C s 167 -2.423169 6 Cl s
126 2.409669 5 C s 39 -2.313656 2 C s
14 1.351237 1 O s 188 1.339640 7 Cl s
150 -1.182526 6 Cl s 180 -0.888545 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.676229D-01
MO Center= -2.4D-01, 2.9D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.814949 6 Cl s 223 7.622088 8 H s
130 -6.944626 5 C s 167 -5.200847 6 Cl s
42 -4.675657 2 C pz 72 3.980857 3 O s
126 -3.663976 5 C s 68 2.941050 3 O s
150 -2.890653 6 Cl s 222 2.590611 8 H s
Vector 95 Occ=0.000000D+00 E= 7.839980D-01
MO Center= 2.0D-01, -1.7D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.396404 2 C pz 14 5.820411 1 O s
222 -4.055677 8 H s 72 -3.975297 3 O s
151 3.760200 6 Cl s 68 -3.721464 3 O s
10 3.492445 1 O s 130 -2.597145 5 C s
39 -2.554979 2 C s 204 2.070195 7 Cl s
Vector 96 Occ=0.000000D+00 E= 7.852778D-01
MO Center= -5.3D-01, 9.7D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.404139 2 C pz 14 5.849339 1 O s
223 5.069853 8 H s 72 -4.400307 3 O s
10 3.686929 1 O s 188 3.410498 7 Cl s
167 -3.197162 6 Cl s 68 -3.143953 3 O s
151 3.104059 6 Cl s 222 2.739861 8 H s
Vector 97 Occ=0.000000D+00 E= 8.185220D-01
MO Center= 2.5D-01, -6.7D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.780292 5 C s 101 -4.533996 4 O s
130 4.402562 5 C s 222 -3.746021 8 H s
223 -3.561201 8 H s 127 -3.169146 5 C px
42 -3.001162 2 C pz 14 -2.504624 1 O s
72 2.239633 3 O s 97 -2.195716 4 O s
Vector 98 Occ=0.000000D+00 E= 8.564030D-01
MO Center= 1.7D+00, -7.8D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.952191 7 Cl s 130 3.535556 5 C s
204 -2.491598 7 Cl s 151 -2.347631 6 Cl s
187 -1.999544 7 Cl s 97 1.842111 4 O s
223 -1.516305 8 H s 217 -1.380704 7 Cl dyy
201 -1.296996 7 Cl px 205 1.233128 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.584971D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.058638 5 C s 10 0.827625 1 O s
42 0.771613 2 C pz 129 -0.758823 5 C pz
223 -0.747746 8 H s 128 0.721593 5 C py
72 -0.693594 3 O s 143 -0.614914 5 C dyy
127 -0.532001 5 C px 142 0.498780 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.765653D-01
MO Center= 1.2D+00, -7.4D-01, -5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.965007 4 O s 129 2.843695 5 C pz
128 2.730842 5 C py 188 -2.644649 7 Cl s
151 -2.475546 6 Cl s 130 -2.462734 5 C s
126 -2.400765 5 C s 204 2.225490 7 Cl s
221 -1.892339 8 H s 97 1.163519 4 O s
Vector 101 Occ=0.000000D+00 E= 9.659762D-01
MO Center= -2.1D+00, 1.3D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.220786 2 C pz 72 -3.941545 3 O s
14 3.504469 1 O s 68 -2.613411 3 O s
222 2.485674 8 H s 71 1.841249 3 O pz
10 1.555689 1 O s 129 -1.493236 5 C pz
188 -1.465825 7 Cl s 13 1.361330 1 O pz
Vector 102 Occ=0.000000D+00 E= 9.675635D-01
MO Center= -8.4D-01, 7.3D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.693752 1 O s 222 -3.297340 8 H s
188 2.187916 7 Cl s 14 2.091945 1 O s
13 2.033066 1 O pz 42 1.982775 2 C pz
129 1.966538 5 C pz 35 -1.944617 2 C s
58 -1.925511 2 C dzz 68 1.622761 3 O s
Vector 103 Occ=0.000000D+00 E= 9.736860D-01
MO Center= 3.7D-01, -1.1D-01, 2.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.289645 8 H s 151 6.257542 6 Cl s
129 3.545031 5 C pz 188 3.264916 7 Cl s
68 -3.190638 3 O s 128 2.694094 5 C py
101 2.654657 4 O s 150 -2.445227 6 Cl s
126 2.243208 5 C s 58 1.970136 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.978106D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.871695 5 C dxy 142 -0.836870 5 C dxz
140 -0.723665 5 C dxx 144 -0.694673 5 C dyz
215 0.556316 7 Cl dxy 143 0.543247 5 C dyy
99 0.438409 4 O py 218 -0.427158 7 Cl dyz
202 -0.407021 7 Cl py 214 -0.399711 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030750D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.364942 2 C s 10 -5.592507 1 O s
68 -5.591987 3 O s 58 4.482660 2 C dzz
13 -3.954323 1 O pz 71 3.852435 3 O pz
72 -2.939217 3 O s 35 2.887228 2 C s
14 -2.646986 1 O s 151 -2.152400 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065876D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.164966 2 C dyz 12 1.439442 1 O py
70 -1.397672 3 O py 55 0.951609 2 C dxz
126 0.776000 5 C s 54 -0.770693 2 C dxy
11 0.742443 1 O px 58 0.739696 2 C dzz
69 -0.703196 3 O px 204 -0.641327 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099783D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.635997 2 C pz 72 -2.339909 3 O s
55 -2.212123 2 C dxz 14 2.090567 1 O s
11 -1.591124 1 O px 97 -1.548535 4 O s
57 1.302979 2 C dyz 222 1.234994 8 H s
69 1.165235 3 O px 68 -1.132826 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129007D+00
MO Center= -1.5D-01, -1.7D+00, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.982819 4 O s 126 -5.254891 5 C s
128 3.333425 5 C py 130 -3.284723 5 C s
127 2.742321 5 C px 99 2.666104 4 O py
129 1.951936 5 C pz 223 1.901093 8 H s
97 1.785097 4 O s 98 1.766471 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136580D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.337561 3 O s 10 5.117631 1 O s
14 -3.675167 1 O s 43 2.701912 2 C s
97 -2.630917 4 O s 72 -2.454557 3 O s
222 1.929277 8 H s 6 -1.653639 1 O s
64 -1.509377 3 O s 35 -1.416648 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141663D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.593711 3 O s 10 2.348183 1 O s
101 2.152431 4 O s 72 -2.070228 3 O s
43 1.230961 2 C s 128 1.228310 5 C py
127 0.947577 5 C px 97 0.918796 4 O s
222 -0.910478 8 H s 64 -0.842387 3 O s
Vector 111 Occ=0.000000D+00 E= 1.146220D+00
MO Center= -2.8D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.548034 4 O s 126 5.274281 5 C s
222 -5.193367 8 H s 130 4.517465 5 C s
223 -3.899595 8 H s 151 2.910420 6 Cl s
129 2.548411 5 C pz 128 2.391382 5 C py
101 -2.315893 4 O s 10 2.199630 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166171D+00
MO Center= -7.1D-01, -2.8D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.020916 5 C s 130 -2.351693 5 C s
188 -2.330157 7 Cl s 97 -1.830597 4 O s
223 1.719779 8 H s 10 -1.679081 1 O s
14 1.638537 1 O s 98 -1.447605 4 O px
72 -1.136359 3 O s 144 1.010391 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171104D+00
MO Center= 2.4D-01, -3.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.146445 5 C s 188 -6.613326 7 Cl s
222 -3.259755 8 H s 130 -3.207378 5 C s
127 2.715776 5 C px 128 2.724948 5 C py
122 -2.450927 5 C s 97 2.280486 4 O s
187 2.251468 7 Cl s 151 2.220560 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182551D+00
MO Center= -3.9D-01, -7.8D-01, -7.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.492177 5 C s 223 -2.689451 8 H s
10 2.601312 1 O s 99 1.554662 4 O py
97 1.531003 4 O s 188 1.511903 7 Cl s
14 -1.309083 1 O s 43 1.280654 2 C s
103 -1.005863 4 O py 222 -1.009027 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227684D+00
MO Center= -7.5D-01, -7.6D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.744359 7 Cl s 131 -2.000940 5 C px
133 1.763899 5 C pz 151 1.739178 6 Cl s
221 -1.621138 8 H s 144 1.553167 5 C dyz
98 -1.520375 4 O px 68 1.381972 3 O s
104 -1.312329 4 O pz 14 1.274374 1 O s
Vector 116 Occ=0.000000D+00 E= 1.232799D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.503581 5 C s 12 -1.285427 1 O py
70 -1.277942 3 O py 74 1.030545 3 O py
16 1.020094 1 O py 45 -1.012937 2 C py
97 1.006220 4 O s 204 -0.846041 7 Cl s
223 -0.777241 8 H s 69 -0.670617 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238054D+00
MO Center= -1.7D+00, 3.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.478087 1 O s 68 -2.288301 3 O s
14 -2.194646 1 O s 72 2.074669 3 O s
126 -1.710892 5 C s 204 1.530035 7 Cl s
46 -1.426634 2 C pz 131 -1.385771 5 C px
133 1.239024 5 C pz 98 -1.127135 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250526D+00
MO Center= 5.3D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.920123 8 H s 131 0.910155 5 C px
98 0.897035 4 O px 145 -0.877307 5 C dzz
130 0.856593 5 C s 228 -0.754431 8 H py
68 0.731535 3 O s 102 -0.707398 4 O px
142 -0.655653 5 C dxz 167 0.644018 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286997D+00
MO Center= -1.7D+00, 8.3D-01, 7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.175848 5 C s 97 4.848873 4 O s
130 2.759576 5 C s 39 2.579440 2 C s
72 -2.340805 3 O s 14 -2.228307 1 O s
43 2.160780 2 C s 10 2.111513 1 O s
68 1.905087 3 O s 204 -1.735540 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297904D+00
MO Center= 1.2D-01, -9.3D-01, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.939038 4 O s 126 -8.052578 5 C s
128 3.469821 5 C py 127 2.528037 5 C px
129 2.244031 5 C pz 93 -2.151696 4 O s
151 -1.840821 6 Cl s 99 1.659157 4 O py
223 -1.601283 8 H s 130 1.440653 5 C s
Vector 121 Occ=0.000000D+00 E= 1.421999D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.374813 5 C s 129 -3.620036 5 C pz
222 3.240898 8 H s 151 -3.210362 6 Cl s
221 2.843783 8 H s 188 -2.563282 7 Cl s
145 -2.245773 5 C dzz 101 -2.234507 4 O s
128 -2.173543 5 C py 144 -1.622370 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511310D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.254464 2 C pz 10 14.889203 1 O s
68 -14.755429 3 O s 72 -7.271652 3 O s
14 7.042225 1 O s 13 4.147820 1 O pz
71 3.948405 3 O pz 40 -3.440021 2 C px
41 -3.167642 2 C py 6 -2.962503 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531210D+00
MO Center= 4.2D-01, -9.7D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.388403 5 C s 122 -4.479008 5 C s
145 -3.544064 5 C dzz 10 -3.268688 1 O s
42 -2.990370 2 C pz 140 -2.972142 5 C dxx
143 -2.803401 5 C dyy 39 -2.612962 2 C s
68 2.511254 3 O s 101 -2.409564 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543034D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.851508 2 C s 25 1.108117 1 O dxy
10 1.053307 1 O s 83 -1.024702 3 O dxy
42 0.836970 2 C pz 72 -0.724672 3 O s
35 -0.663218 2 C s 68 -0.621232 3 O s
58 -0.577694 2 C dzz 151 -0.562000 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548804D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.218005 5 C s 222 -1.263301 8 H s
10 1.175111 1 O s 42 1.177632 2 C pz
122 -1.173788 5 C s 68 -1.121966 3 O s
140 -0.896571 5 C dxx 151 0.828618 6 Cl s
145 -0.791996 5 C dzz 24 -0.662570 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559460D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.286658 2 C s 35 -8.189267 2 C s
58 -6.727993 2 C dzz 53 -5.947739 2 C dxx
56 -5.935750 2 C dyy 14 -5.569748 1 O s
72 -4.390930 3 O s 68 3.111768 3 O s
17 -1.989709 1 O pz 75 1.655465 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614517D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.478470 5 C s 122 -4.911701 5 C s
143 -4.713855 5 C dyy 140 -4.398264 5 C dxx
145 -3.962650 5 C dzz 97 2.709547 4 O s
130 -2.600951 5 C s 222 -2.326007 8 H s
188 2.285400 7 Cl s 223 2.012106 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682223D+00
MO Center= 7.4D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.327565 6 Cl s 221 3.681505 8 H s
144 -3.391148 5 C dyz 223 3.132844 8 H s
130 -2.447574 5 C s 229 -2.271958 8 H pz
39 -2.132982 2 C s 122 -2.138179 5 C s
222 1.830991 8 H s 167 -1.707167 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757341D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942422 4 O dxy 116 0.748793 4 O dzz
115 -0.687247 4 O dyz 141 -0.626483 5 C dxy
111 -0.493413 4 O dxx 145 -0.490934 5 C dzz
144 0.440060 5 C dyz 140 0.393381 5 C dxx
228 -0.391098 8 H py 130 0.338343 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787962D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.869438 3 O dxy 25 0.843868 1 O dxy
188 -0.659324 7 Cl s 54 -0.603312 2 C dxy
27 -0.492977 1 O dyy 85 -0.481143 3 O dyy
24 0.443614 1 O dxx 82 0.432458 3 O dxx
26 0.391496 1 O dxz 84 0.362258 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793569D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.870892 6 Cl s 188 1.410162 7 Cl s
39 -1.128239 2 C s 83 -0.909281 3 O dxy
25 -0.903526 1 O dxy 54 0.695839 2 C dxy
167 -0.599264 6 Cl s 56 0.575968 2 C dyy
180 -0.510009 6 Cl dyy 182 -0.507402 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822504D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.378453 7 Cl s 204 -4.767175 7 Cl s
219 -3.225571 7 Cl dzz 217 -3.145283 7 Cl dyy
126 -3.002021 5 C s 214 -2.984375 7 Cl dxx
130 2.582346 5 C s 221 1.772076 8 H s
222 1.729413 8 H s 131 1.601457 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919275D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.031940 7 Cl s 204 -4.332161 7 Cl s
214 -3.900730 7 Cl dxx 217 -3.588988 7 Cl dyy
219 -3.577616 7 Cl dzz 126 -3.012963 5 C s
151 -2.037447 6 Cl s 122 1.734353 5 C s
97 -1.704790 4 O s 130 1.657188 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989006D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.182224 6 Cl s 182 -3.316127 6 Cl dzz
180 -3.296293 6 Cl dyy 177 -3.273475 6 Cl dxx
167 -2.238742 6 Cl s 58 2.155605 2 C dzz
222 -2.028312 8 H s 223 2.026471 8 H s
188 1.582128 7 Cl s 130 -1.572423 5 C s
Vector 135 Occ=0.000000D+00 E= 2.032308D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.170296 1 O dyz 86 -1.164414 3 O dyz
41 -0.578502 2 C py 70 0.514658 3 O py
12 0.511309 1 O py 25 -0.419425 1 O dxy
84 -0.419942 3 O dxz 26 0.392041 1 O dxz
37 -0.379772 2 C py 87 -0.375300 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037864D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.316731 6 Cl s 177 -3.066064 6 Cl dxx
182 -3.073595 6 Cl dzz 180 -3.056855 6 Cl dyy
223 2.693720 8 H s 58 -2.325058 2 C dzz
167 -2.240803 6 Cl s 10 2.014657 1 O s
130 -1.881199 5 C s 68 1.633021 3 O s
Vector 137 Occ=0.000000D+00 E= 2.060065D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.629361 6 Cl s 113 -1.137177 4 O dxz
114 1.066094 4 O dyy 142 -1.061599 5 C dxz
143 1.030566 5 C dyy 39 -0.971599 2 C s
99 0.845802 4 O py 100 -0.706926 4 O pz
145 -0.606545 5 C dzz 111 -0.582523 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.283109D+00
MO Center= 8.8D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.104225 5 C dyz 221 -3.083069 8 H s
151 1.891519 6 Cl s 145 1.814003 5 C dzz
130 -1.772373 5 C s 188 1.587559 7 Cl s
223 1.467131 8 H s 143 1.298083 5 C dyy
115 1.280958 4 O dyz 122 1.212801 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366344D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.901543 2 C dzz 68 -9.565455 3 O s
10 -9.515802 1 O s 35 7.642901 2 C s
13 -4.487425 1 O pz 55 -4.449506 2 C dxz
71 4.309684 3 O pz 57 -4.028975 2 C dyz
39 2.119156 2 C s 69 -1.711633 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383134D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450535 7 Cl py 196 1.349947 7 Cl py
200 1.224126 7 Cl pz 197 -1.138890 7 Cl pz
198 0.897671 7 Cl px 202 0.843924 7 Cl py
195 -0.836144 7 Cl px 203 -0.716033 7 Cl pz
58 -0.690674 2 C dzz 68 0.635885 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450714D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.647773 7 Cl pz 221 -1.636056 8 H s
197 -1.420799 7 Cl pz 199 1.096828 7 Cl py
196 -1.013840 7 Cl py 203 -0.928058 7 Cl pz
144 0.815002 5 C dyz 141 -0.779091 5 C dxy
202 -0.766511 7 Cl py 145 0.668876 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482501D+00
MO Center= -1.2D+00, 7.9D-01, 6.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.491933 2 C dyz 70 -1.462883 3 O py
86 1.432642 3 O dyz 28 1.392808 1 O dyz
42 1.322484 2 C pz 12 1.295929 1 O py
55 -1.203968 2 C dxz 97 -1.113862 4 O s
10 1.001895 1 O s 68 -0.902234 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484403D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.486215 2 C dxz 42 -1.682249 2 C pz
11 1.525339 1 O px 26 1.517481 1 O dxz
57 1.501784 2 C dyz 69 -1.367991 3 O px
58 1.337001 2 C dzz 84 1.311345 3 O dxz
10 -1.228900 1 O s 54 -1.184354 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.493310D+00
MO Center= 1.3D+00, -5.4D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.215074 4 O s 57 1.756229 2 C dyz
122 -1.017632 5 C s 212 -0.996841 7 Cl dyz
130 0.967919 5 C s 198 0.899138 7 Cl px
127 0.719403 5 C px 195 -0.713971 7 Cl px
223 -0.712927 8 H s 112 0.703887 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501700D+00
MO Center= -6.2D-02, 4.2D-01, 9.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.910888 2 C dxz 42 -1.457487 2 C pz
57 -1.395305 2 C dyz 162 1.380416 6 Cl py
68 1.347252 3 O s 10 -1.315792 1 O s
159 -1.285515 6 Cl py 165 -0.858328 6 Cl py
26 0.825785 1 O dxz 11 0.816560 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503950D+00
MO Center= 2.2D+00, -6.5D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.839159 7 Cl dyy 213 -0.737069 7 Cl dzz
217 -0.545462 7 Cl dyy 162 0.528484 6 Cl py
210 -0.527154 7 Cl dxz 57 0.521564 2 C dyz
97 0.501940 4 O s 159 -0.495879 6 Cl py
219 0.492216 7 Cl dzz 55 -0.428871 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521715D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.106896 4 O s 122 -1.315910 5 C s
126 1.213127 5 C s 144 -1.149859 5 C dyz
198 -1.133397 7 Cl px 98 0.978828 4 O px
195 0.953234 7 Cl px 145 -0.945903 5 C dzz
143 -0.888476 5 C dyy 212 -0.892064 7 Cl dyz
Vector 148 Occ=0.000000D+00 E= 2.536366D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156433 8 H s 130 2.140446 5 C s
161 1.452532 6 Cl px 97 -1.381644 4 O s
158 -1.313379 6 Cl px 58 1.068536 2 C dzz
55 -1.032772 2 C dxz 163 0.992093 6 Cl pz
164 -0.984473 6 Cl px 160 -0.920327 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566522D+00
MO Center= 1.0D+00, -9.2D-01, -8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.201836 4 O s 126 -3.973685 5 C s
101 1.702597 4 O s 99 1.662003 4 O py
221 -1.513547 8 H s 128 1.418401 5 C py
100 1.188669 4 O pz 115 1.137058 4 O dyz
124 1.126606 5 C py 112 1.089872 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593716D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.996485 7 Cl dxy 215 -0.795545 7 Cl dxy
212 -0.725108 7 Cl dyz 208 -0.688760 7 Cl dxx
218 0.580908 7 Cl dyz 214 0.572884 7 Cl dxx
210 -0.542307 7 Cl dxz 213 0.483116 7 Cl dzz
216 0.437957 7 Cl dxz 219 -0.360028 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606672D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.024836 6 Cl dxy 174 -0.658792 6 Cl dyy
178 -0.657328 6 Cl dxy 175 0.632857 6 Cl dyz
55 0.610214 2 C dxz 171 0.585113 6 Cl dxx
204 0.470691 7 Cl s 177 -0.443136 6 Cl dxx
222 -0.423165 8 H s 173 0.401199 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622765D+00
MO Center= -3.5D-01, 1.5D-01, 6.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.154356 4 O s 151 2.127593 6 Cl s
68 -1.964586 3 O s 58 -1.532024 2 C dzz
222 -1.349829 8 H s 128 1.212164 5 C py
99 1.180768 4 O py 163 1.176041 6 Cl pz
126 -1.147372 5 C s 129 1.140716 5 C pz
Vector 153 Occ=0.000000D+00 E= 2.633282D+00
MO Center= 6.4D-02, 2.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.573360 8 H s 39 1.450327 2 C s
58 -1.122572 2 C dzz 97 -1.064189 4 O s
151 -1.055770 6 Cl s 163 -0.816826 6 Cl pz
166 0.738766 6 Cl pz 129 -0.723283 5 C pz
160 0.712112 6 Cl pz 180 0.711184 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651994D+00
MO Center= 8.5D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.628344 1 O s 173 1.239144 6 Cl dxz
42 1.232588 2 C pz 68 -1.190236 3 O s
172 -1.040000 6 Cl dxy 179 -0.836376 6 Cl dxz
13 0.813527 1 O pz 14 0.812573 1 O s
39 0.762457 2 C s 178 0.710675 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662797D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706516 2 C s 10 -2.695354 1 O s
58 -2.285710 2 C dzz 14 -1.602473 1 O s
13 -1.417885 1 O pz 6 1.250154 1 O s
55 1.240436 2 C dxz 42 -1.045451 2 C pz
27 0.976962 1 O dyy 64 0.969604 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680685D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.730910 3 O s 42 -1.892795 2 C pz
10 -1.668943 1 O s 71 -1.389133 3 O pz
72 1.341870 3 O s 97 1.329678 4 O s
172 -0.895109 6 Cl dxy 14 -0.879215 1 O s
38 -0.867127 2 C pz 173 -0.792968 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709300D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.935391 4 O s 188 -3.590212 7 Cl s
122 -2.393256 5 C s 127 2.010959 5 C px
128 2.004853 5 C py 99 1.937983 4 O py
98 1.777469 4 O px 222 -1.433084 8 H s
101 1.394285 4 O s 221 1.386457 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751809D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.387277 1 O s 68 -8.309722 3 O s
42 7.850897 2 C pz 72 -4.362450 3 O s
14 4.329682 1 O s 13 3.559308 1 O pz
71 3.365431 3 O pz 38 3.033323 2 C pz
40 -1.795672 2 C px 41 -1.624413 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813542D+00
MO Center= 1.4D+00, -6.8D-01, -7.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.618516 4 O s 188 3.106874 7 Cl s
126 -2.494012 5 C s 98 1.522007 4 O px
144 -1.449676 5 C dyz 129 1.306750 5 C pz
99 1.114152 4 O py 128 1.110981 5 C py
204 -1.083714 7 Cl s 219 -1.056297 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829105D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.275523 5 C py 68 -1.219648 3 O s
42 1.155322 2 C pz 10 0.978500 1 O s
125 -0.928403 5 C pz 120 -0.883365 5 C py
121 0.723677 5 C pz 129 0.727107 5 C pz
14 0.712522 1 O s 72 -0.646355 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872438D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.705679 2 C py 33 -1.133075 2 C py
41 -0.817753 2 C py 36 0.769663 2 C px
188 0.679002 7 Cl s 32 -0.506424 2 C px
38 0.486097 2 C pz 97 0.438783 4 O s
28 -0.430006 1 O dyz 42 -0.411347 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886395D+00
MO Center= 4.8D-01, -6.3D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.149988 4 O s 222 -2.680169 8 H s
151 2.210780 6 Cl s 188 2.116199 7 Cl s
129 1.800548 5 C pz 122 -1.729241 5 C s
128 1.582903 5 C py 98 1.292074 4 O px
144 -1.254787 5 C dyz 99 1.051809 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950043D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.716374 2 C px 32 -1.091609 2 C px
58 -1.081592 2 C dzz 188 -1.079164 7 Cl s
35 -1.035759 2 C s 40 -0.996920 2 C px
223 -0.970881 8 H s 68 0.914434 3 O s
10 0.871712 1 O s 97 -0.792967 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063097D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.903399 4 O s 130 5.115979 5 C s
221 4.859610 8 H s 223 -3.711561 8 H s
101 -3.145859 4 O s 122 -3.036852 5 C s
140 -2.071616 5 C dxx 145 -1.622891 5 C dzz
188 1.570215 7 Cl s 229 -1.542948 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147559D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.850358 3 O s 10 4.472810 1 O s
72 -2.672397 3 O s 14 -2.629409 1 O s
43 2.137506 2 C s 87 -2.037305 3 O dzz
29 -1.914110 1 O dzz 82 -1.877593 3 O dxx
85 -1.844838 3 O dyy 39 1.814677 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176700D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.547969 4 O s 101 -2.752227 4 O s
114 -2.337814 4 O dyy 116 -2.261485 4 O dzz
111 -2.136019 4 O dxx 221 -1.906286 8 H s
93 -1.344004 4 O s 123 -1.240157 5 C px
141 1.237001 5 C dxy 122 1.221495 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221500D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.984826 1 O s 68 -4.654806 3 O s
38 -2.973043 2 C pz 29 -2.218829 1 O dzz
87 2.033266 3 O dzz 27 -1.642566 1 O dyy
24 -1.599396 1 O dxx 82 1.542235 3 O dxx
85 1.485964 3 O dyy 14 -1.452973 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271417D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327357 2 C dxy 50 -0.683508 2 C dyy
54 -0.657401 2 C dxy 47 0.619619 2 C dxx
49 0.554668 2 C dxz 97 -0.546206 4 O s
222 0.444776 8 H s 223 0.416369 8 H s
56 0.325373 2 C dyy 53 -0.319956 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332345D+00
MO Center= 7.5D-01, -1.1D+00, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.875057 5 C dxy 139 0.837414 5 C dzz
138 -0.622655 5 C dyz 141 -0.575319 5 C dxy
145 -0.529509 5 C dzz 137 -0.480455 5 C dyy
144 0.431936 5 C dyz 68 0.393082 3 O s
134 -0.357367 5 C dxx 48 -0.348679 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345210D+00
MO Center= 5.4D-01, -8.9D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.707906 4 O s 221 1.692389 8 H s
144 -1.425854 5 C dyz 123 1.304232 5 C px
151 -1.186672 6 Cl s 101 -1.136527 4 O s
125 -1.100846 5 C pz 198 1.069610 7 Cl px
130 0.993835 5 C s 111 -0.958144 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355594D+00
MO Center= -1.7D+00, 8.4D-01, 6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.317929 4 O s 48 -1.143711 2 C dxy
130 0.977534 5 C s 10 0.953153 1 O s
221 0.902279 8 H s 223 -0.858213 8 H s
68 0.807103 3 O s 144 -0.766121 5 C dyz
151 0.753947 6 Cl s 123 0.672328 5 C px
Vector 172 Occ=0.000000D+00 E= 3.439164D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.999307 5 C dxz 137 -0.812549 5 C dyy
134 0.680413 5 C dxx 135 -0.579619 5 C dxy
138 0.521071 5 C dyz 142 -0.436676 5 C dxz
140 -0.338280 5 C dxx 141 0.339922 5 C dxy
113 0.335351 4 O dxz 143 0.332387 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478774D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.663628 4 O s 126 3.344248 5 C s
142 -2.029439 5 C dxz 222 -1.661672 8 H s
128 1.620600 5 C py 122 -1.597524 5 C s
143 -1.484878 5 C dyy 221 -1.456863 8 H s
188 -1.324315 7 Cl s 141 -1.286628 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492398D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.576747 2 C dyz 28 0.721431 1 O dyz
86 0.713131 3 O dyz 49 0.542392 2 C dxz
48 -0.517102 2 C dxy 52 0.498771 2 C dzz
50 -0.351343 2 C dyy 12 0.317935 1 O py
70 -0.317084 3 O py 83 -0.281952 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519408D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.904179 1 O s 68 -2.906272 3 O s
42 2.101508 2 C pz 49 1.637155 2 C dxz
51 -0.778506 2 C dyz 26 0.755585 1 O dxz
87 0.690590 3 O dzz 14 0.677759 1 O s
72 -0.673061 3 O s 24 -0.640987 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562673D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.360749 5 C s 97 -1.719989 4 O s
188 -1.692863 7 Cl s 122 -1.594948 5 C s
221 1.422040 8 H s 145 -1.354233 5 C dzz
143 -1.223811 5 C dyy 135 -1.129438 5 C dxy
136 0.972256 5 C dxz 141 0.861117 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.675803D+00
MO Center= 8.0D-01, -1.0D+00, -7.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.353569 5 C s 221 2.980087 8 H s
122 -2.859878 5 C s 68 -2.286440 3 O s
125 -2.081527 5 C pz 145 -2.037042 5 C dzz
10 1.940401 1 O s 229 -1.897951 8 H pz
42 1.485653 2 C pz 124 -1.432033 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691640D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.696661 1 O s 68 -12.624263 3 O s
42 8.908595 2 C pz 38 4.829236 2 C pz
13 3.754306 1 O pz 71 3.687753 3 O pz
14 2.906658 1 O s 72 -2.913988 3 O s
40 -2.042502 2 C px 41 -1.833982 2 C py
Vector 179 Occ=0.000000D+00 E= 3.922828D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.157074 8 H s 124 -1.900559 5 C py
126 -1.782104 5 C s 125 -1.646560 5 C pz
144 -1.410584 5 C dyz 135 1.097287 5 C dxy
229 -1.058814 8 H pz 228 -0.927534 8 H py
127 0.866799 5 C px 130 -0.854832 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000625D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103404 2 C s 58 1.734119 2 C dzz
35 -1.440260 2 C s 52 -1.374082 2 C dzz
55 -1.334367 2 C dxz 57 -1.219117 2 C dyz
56 -1.078121 2 C dyy 53 -1.048951 2 C dxx
49 0.834817 2 C dxz 51 0.773577 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087626D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.035895 1 O s 68 -0.887719 3 O s
42 0.824292 2 C pz 225 0.826547 8 H py
226 -0.699212 8 H pz 229 0.673689 8 H pz
228 -0.662273 8 H py 224 -0.554277 8 H px
227 0.462445 8 H px 39 -0.419749 2 C s
Vector 182 Occ=0.000000D+00 E= 4.226870D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.802202 4 O s 126 -2.508382 5 C s
101 1.322040 4 O s 127 1.281995 5 C px
227 -1.229388 8 H px 221 -1.204877 8 H s
128 1.161314 5 C py 224 1.021061 8 H px
125 0.961904 5 C pz 124 0.929586 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653682D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.827291 7 Cl s 187 6.868387 7 Cl s
214 -4.227221 7 Cl dxx 217 -4.243608 7 Cl dyy
219 -4.235414 7 Cl dzz 186 -3.719946 7 Cl s
204 -3.264519 7 Cl s 208 -3.197280 7 Cl dxx
211 -3.197913 7 Cl dyy 213 -3.198842 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760421D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.822017 6 Cl s 150 6.433537 6 Cl s
182 -4.014032 6 Cl dzz 180 -3.946055 6 Cl dyy
177 -3.896251 6 Cl dxx 149 -3.457799 6 Cl s
171 -2.990364 6 Cl dxx 174 -2.967400 6 Cl dyy
176 -2.947656 6 Cl dzz 223 1.954043 8 H s
Vector 185 Occ=0.000000D+00 E= 4.851666D+00
MO Center= 6.9D-01, -7.4D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.901786 6 Cl s 150 2.672056 6 Cl s
177 -1.605579 6 Cl dxx 180 -1.566722 6 Cl dyy
223 1.511950 8 H s 182 -1.470486 6 Cl dzz
149 -1.427465 6 Cl s 130 -1.408294 5 C s
222 1.340379 8 H s 167 -1.268971 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086634D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002514 1 O py 66 0.975748 3 O py
4 -0.804797 1 O py 62 -0.782520 3 O py
12 -0.709270 1 O py 70 -0.705869 3 O py
130 0.438586 5 C s 7 0.436187 1 O px
65 0.435496 3 O px 16 0.390497 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120639D+00
MO Center= 7.8D-02, -1.8D+00, -1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.042422 4 O py 96 -0.886522 4 O pz
91 -0.841253 4 O py 92 0.715548 4 O pz
99 -0.680745 4 O py 94 -0.638367 4 O px
100 0.593588 4 O pz 90 0.514934 4 O px
98 0.442264 4 O px 103 0.386006 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131073D+00
MO Center= -2.4D+00, 1.3D+00, 9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.977450 1 O px 65 0.960534 3 O px
151 0.912132 6 Cl s 39 -0.779534 2 C s
3 -0.771500 1 O px 61 -0.756046 3 O px
130 -0.753928 5 C s 11 -0.749751 1 O px
69 -0.717795 3 O px 150 0.619148 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166374D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.959535 3 O py 8 0.884826 1 O py
62 0.771668 3 O py 4 -0.712540 1 O py
7 0.579911 1 O px 3 -0.464386 1 O px
65 -0.452026 3 O px 70 0.414646 3 O py
151 0.412278 6 Cl s 51 0.398460 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192100D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.531097 2 C pz 68 -1.521929 3 O s
10 1.453986 1 O s 14 1.030602 1 O s
7 -0.954839 1 O px 65 0.955903 3 O px
72 -0.845096 3 O s 61 -0.765274 3 O px
3 0.756417 1 O px 66 -0.577834 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244649D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.055699 7 Cl s 204 -1.493479 7 Cl s
94 -1.156252 4 O px 96 1.056547 4 O pz
131 0.994599 5 C px 90 0.905603 4 O px
98 0.885677 4 O px 133 -0.813833 5 C pz
92 -0.807016 4 O pz 217 -0.628213 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200954D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944784 2 C pz 9 1.611937 1 O pz
67 1.617465 3 O pz 29 1.010713 1 O dzz
87 -1.012780 3 O dzz 63 -0.886289 3 O pz
5 -0.880790 1 O pz 36 -0.666469 2 C px
37 -0.611232 2 C py 71 0.505546 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.290089D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.603213 5 C s 126 -2.215483 5 C s
124 -1.863841 5 C py 95 -1.720080 4 O py
97 -1.623960 4 O s 143 1.397633 5 C dyy
123 -1.386588 5 C px 94 -1.332219 4 O px
112 -1.285699 4 O dxy 125 -1.200072 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645680D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.188968 2 C dzz 35 6.158308 2 C s
68 -4.641108 3 O s 10 -4.612525 1 O s
39 -3.561182 2 C s 55 -2.477666 2 C dxz
13 -2.415917 1 O pz 71 2.358229 3 O pz
57 -2.270259 2 C dyz 53 1.996580 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765817D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.025906 1 O dxy 77 -0.939752 3 O dxy
79 0.489844 3 O dyy 25 -0.475480 1 O dxy
78 -0.435429 3 O dxz 83 0.436857 3 O dxy
18 0.416410 1 O dxx 21 -0.417913 1 O dyy
76 -0.396341 3 O dxx 20 0.345431 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767553D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.880854 3 O dxy 19 0.838868 1 O dxy
18 -0.535243 1 O dxx 21 0.490420 1 O dyy
76 0.468175 3 O dxx 79 -0.469481 3 O dyy
80 -0.467634 3 O dyz 83 0.411188 3 O dxy
25 -0.390418 1 O dxy 22 0.335505 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855610D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066779 4 O dxy 110 0.810538 4 O dzz
109 -0.778710 4 O dyz 105 -0.573488 4 O dxx
112 -0.544799 4 O dxy 116 -0.413297 4 O dzz
115 0.398095 4 O dyz 111 0.293483 4 O dxx
108 -0.237060 4 O dyy 141 0.177271 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872449D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.964960 3 O dxy 19 0.954440 1 O dxy
83 -0.509401 3 O dxy 25 -0.503083 1 O dxy
21 -0.493077 1 O dyy 79 -0.475371 3 O dyy
18 0.437670 1 O dxx 76 0.437959 3 O dxx
20 0.408118 1 O dxz 78 0.385660 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877143D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.917900 1 O dxy 77 0.922207 3 O dxy
18 -0.503177 1 O dxx 25 -0.484395 1 O dxy
76 -0.486236 3 O dxx 83 -0.486135 3 O dxy
21 0.468151 1 O dyy 79 0.459895 3 O dyy
80 0.412029 3 O dyz 22 0.392167 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905780D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.540381 4 O dxz 113 -0.917069 4 O dxz
109 -0.880621 4 O dyz 221 0.734815 8 H s
130 0.728410 5 C s 142 0.615869 5 C dxz
108 0.481883 4 O dyy 126 -0.453317 5 C s
128 -0.446920 5 C py 101 -0.424025 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037697D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.146134 1 O dyz 80 -1.144345 3 O dyz
28 -0.755068 1 O dyz 86 0.753922 3 O dyz
78 -0.398800 3 O dxz 19 -0.396561 1 O dxy
20 0.378119 1 O dxz 81 -0.360886 3 O dzz
23 0.359072 1 O dzz 77 0.349626 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.075010D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033693 4 O dxz 108 -0.974835 4 O dyy
113 -0.725803 4 O dxz 114 0.685506 4 O dyy
105 0.520209 4 O dxx 110 0.455177 4 O dzz
111 -0.363902 4 O dxx 142 -0.338781 5 C dxz
143 0.336584 5 C dyy 116 -0.322257 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078060D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.171879 2 C dzz 35 1.491419 2 C s
10 -1.479390 1 O s 68 -1.476973 3 O s
78 -1.198421 3 O dxz 20 1.172367 1 O dxz
84 0.902497 3 O dxz 55 -0.798771 2 C dxz
26 -0.773421 1 O dxz 13 -0.748588 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.219024D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.501479 4 O dyz 97 -1.364584 4 O s
115 -1.240050 4 O dyz 140 0.850954 5 C dxx
100 -0.750157 4 O pz 144 -0.753471 5 C dyz
111 0.735546 4 O dxx 105 -0.707398 4 O dxx
130 0.609019 5 C s 99 -0.572137 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295511D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.352339 3 O s 10 4.323070 1 O s
42 3.786718 2 C pz 38 2.648387 2 C pz
14 2.129403 1 O s 72 -2.106990 3 O s
71 1.924095 3 O pz 13 1.899889 1 O pz
40 -0.855445 2 C px 87 -0.850485 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312672D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.857747 4 O s 145 -1.730509 5 C dzz
126 1.690430 5 C s 106 -1.637721 4 O dxy
143 -1.580906 5 C dyy 112 1.425790 4 O dxy
98 1.357773 4 O px 221 1.289093 8 H s
144 -1.281322 5 C dyz 99 1.204231 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359022D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.578606 2 C dyz 80 -1.134577 3 O dyz
86 1.116029 3 O dyz 22 -1.109374 1 O dyz
28 1.088446 1 O dyz 55 0.704859 2 C dxz
70 -0.674676 3 O py 12 0.656414 1 O py
20 -0.554291 1 O dxz 54 -0.552270 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367679D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.644805 2 C dxz 78 -1.242076 3 O dxz
84 1.244311 3 O dxz 20 -1.130267 1 O dxz
26 1.111533 1 O dxz 57 -0.953035 2 C dyz
22 0.779211 1 O dyz 28 -0.777386 1 O dyz
69 -0.748944 3 O px 11 0.651547 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485547D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.074661 2 C s 35 1.881668 2 C s
68 1.562931 3 O s 10 1.513436 1 O s
50 -1.351173 2 C dyy 47 -1.343561 2 C dxx
53 -1.046989 2 C dxx 56 -1.049566 2 C dyy
9 -0.715692 1 O pz 67 0.695008 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.919989D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.823700 5 C s 122 6.368166 5 C s
134 -3.110319 5 C dxx 137 -3.120327 5 C dyy
139 -3.093737 5 C dzz 140 -2.591892 5 C dxx
143 -2.520403 5 C dyy 145 -2.493757 5 C dzz
118 -1.761763 5 C s 130 -1.423398 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076778D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.516472 2 C s 35 4.931671 2 C s
58 -3.846574 2 C dzz 52 -3.195514 2 C dzz
53 -2.999803 2 C dxx 56 -2.999662 2 C dyy
47 -2.950612 2 C dxx 50 -2.945076 2 C dyy
31 -1.693277 2 C s 14 -1.605963 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446112D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935112 7 Cl s 188 4.803391 7 Cl s
185 -3.136067 7 Cl s 208 -2.604012 7 Cl dxx
211 -2.601145 7 Cl dyy 213 -2.602113 7 Cl dzz
217 -1.969125 7 Cl dyy 219 -1.965726 7 Cl dzz
214 -1.954344 7 Cl dxx 204 -1.521065 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458465D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961889 6 Cl s 151 4.616300 6 Cl s
148 -3.135855 6 Cl s 171 -2.597985 6 Cl dxx
174 -2.596064 6 Cl dyy 176 -2.596231 6 Cl dzz
177 -1.936697 6 Cl dxx 180 -1.941091 6 Cl dyy
182 -1.941040 6 Cl dzz 149 1.350475 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775790D+01
MO Center= 4.6D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.421406 4 O s 97 5.794002 4 O s
105 -3.156265 4 O dxx 108 -3.154347 4 O dyy
110 -3.159060 4 O dzz 111 -2.532055 4 O dxx
116 -2.531282 4 O dzz 114 -2.513294 4 O dyy
89 -1.897420 4 O s 101 -1.906034 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778549D+01
MO Center= -2.4D+00, 1.2D+00, 9.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.517130 3 O s 6 5.225911 1 O s
68 3.834024 3 O s 10 3.417193 1 O s
93 -2.339802 4 O s 76 -2.312230 3 O dxx
79 -2.312337 3 O dyy 81 -2.282549 3 O dzz
18 -2.178891 1 O dxx 21 -2.177724 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789995D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.770249 1 O s 68 -6.584337 3 O s
6 5.237309 1 O s 64 -4.990311 3 O s
42 3.067115 2 C pz 23 -2.415349 1 O dzz
18 -2.391328 1 O dxx 21 -2.391773 1 O dyy
81 2.311724 3 O dzz 76 2.287012 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593772D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.368879 7 Cl py 190 2.345517 7 Cl py
194 -2.005651 7 Cl pz 191 -1.985874 7 Cl pz
196 -1.664149 7 Cl py 192 -1.481004 7 Cl px
189 -1.466398 7 Cl px 197 1.409015 7 Cl pz
195 1.040402 7 Cl px 199 0.864564 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605224D+01
MO Center= 9.6D-01, -5.8D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.496292 6 Cl py 153 2.471389 6 Cl py
159 -1.752117 6 Cl py 194 1.346833 7 Cl pz
191 1.334968 7 Cl pz 193 1.290461 7 Cl py
190 1.279071 7 Cl py 155 1.169234 6 Cl px
152 1.157618 6 Cl px 197 -0.954727 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611021D+01
MO Center= 1.9D+00, -4.8D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.010805 7 Cl pz 191 1.994084 7 Cl pz
193 1.976452 7 Cl py 190 1.960013 7 Cl py
156 -1.611355 6 Cl py 153 -1.596123 6 Cl py
197 -1.430720 7 Cl pz 196 -1.406106 7 Cl py
159 1.135826 6 Cl py 157 1.031803 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620706D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.795557 6 Cl px 152 2.771590 6 Cl px
158 -1.985089 6 Cl px 157 1.939454 6 Cl pz
154 1.922806 6 Cl pz 160 -1.376153 6 Cl pz
161 1.074769 6 Cl px 223 -0.875272 8 H s
163 0.732885 6 Cl pz 130 0.725297 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651622D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.521110 6 Cl pz 154 2.506343 6 Cl pz
160 -1.827085 6 Cl pz 156 1.718661 6 Cl py
153 1.708613 6 Cl py 155 -1.621419 6 Cl px
152 -1.611919 6 Cl px 159 -1.246000 6 Cl py
158 1.175730 6 Cl px 163 1.022973 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689624D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118393 7 Cl px 192 3.121429 7 Cl px
195 -2.366139 7 Cl px 198 1.554353 7 Cl px
191 -1.399706 7 Cl pz 194 -1.401065 7 Cl pz
197 1.062060 7 Cl pz 190 0.764083 7 Cl py
193 0.764824 7 Cl py 200 -0.698025 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512183D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.828656 5 C s 122 5.443853 5 C s
118 -4.496406 5 C s 140 -3.124034 5 C dxx
145 -2.934030 5 C dzz 143 -2.881183 5 C dyy
134 -2.721547 5 C dxx 139 -2.731676 5 C dzz
137 -2.698425 5 C dyy 117 2.533792 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545997D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.033055 2 C s 35 5.338135 2 C s
31 -4.531041 2 C s 53 -3.337076 2 C dxx
56 -3.350479 2 C dyy 47 -2.805667 2 C dxx
50 -2.804919 2 C dyy 58 -2.598608 2 C dzz
52 -2.561042 2 C dzz 30 2.542253 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691308D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892969 4 O s 93 5.241366 4 O s
89 -4.251425 4 O s 88 2.667002 4 O s
111 -2.346225 4 O dxx 114 -2.331922 4 O dyy
116 -2.340565 4 O dzz 105 -2.289717 4 O dxx
108 -2.288860 4 O dyy 110 -2.291980 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709819D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.929868 3 O s 6 3.757215 1 O s
68 3.775688 3 O s 10 3.411462 1 O s
60 -3.096352 3 O s 2 -2.938721 1 O s
59 1.937108 3 O s 1 1.838467 1 O s
76 -1.681996 3 O dxx 79 -1.681809 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762741D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.934854 1 O s 68 -6.740436 3 O s
6 3.525304 1 O s 64 -3.341758 3 O s
42 3.317178 2 C pz 2 -3.165582 1 O s
60 3.019623 3 O s 24 -2.023287 1 O dxx
27 -2.024207 1 O dyy 1 1.968472 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212375D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976057 7 Cl s 185 -1.762907 7 Cl s
183 -1.553033 7 Cl s 187 1.105014 7 Cl s
188 1.079592 7 Cl s 186 0.782106 7 Cl s
208 -0.616629 7 Cl dxx 211 -0.616051 7 Cl dyy
213 -0.616251 7 Cl dzz 217 -0.438254 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213614D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976000 6 Cl s 148 -1.762587 6 Cl s
146 -1.553021 6 Cl s 150 1.111354 6 Cl s
151 1.040290 6 Cl s 149 0.782638 6 Cl s
171 -0.615582 6 Cl dxx 174 -0.615186 6 Cl dyy
176 -0.615204 6 Cl dzz 177 -0.431750 6 Cl dxx
center of mass
--------------
x = 0.02719793 y = 0.00182008 z = -0.00156480
moments of inertia (a.u.)
------------------
2108.380156940776 1021.597952093077 1174.756873093534
1021.597952093077 3362.899850106741 -782.273688279033
1174.756873093534 -782.273688279033 2906.102298724246
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.815408 -0.415395 -0.415395 0.015381
1 0 1 0 0.023858 0.014730 0.014730 -0.005601
1 0 0 1 -1.172904 -0.589272 -0.589272 0.005639
2 2 0 0 -51.367706 -540.175563 -540.175563 1028.983420
2 1 1 0 2.640758 255.272182 255.272182 -507.903607
2 1 0 1 5.084970 292.380792 292.380792 -579.676613
2 0 2 0 -46.961693 -229.575736 -229.575736 412.189778
2 0 1 1 -5.491004 -196.569509 -196.569509 387.648013
2 0 0 2 -57.324718 -344.313206 -344.313206 631.301695
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.603990 3.378864 0.080649 0.000099 -0.000113 0.000274
2 C -4.957108 2.893238 2.192221 0.000154 0.000063 -0.000222
3 O -5.552920 2.509102 4.270787 -0.000170 -0.000028 0.000038
4 O 0.616243 -4.012088 -3.048031 0.000590 0.000596 0.000336
5 C 1.857919 -2.445257 -2.096780 -0.000481 -0.000741 -0.000590
6 Cl 0.429928 0.680293 2.906943 -0.000131 0.000175 0.000120
7 Cl 5.064691 -1.649192 -3.531333 -0.000064 -0.000087 -0.000050
8 H 1.527330 -1.229232 -0.379610 0.000004 0.000135 0.000093
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.62 |
----------------------------------------
| WALL | 0.01 | 10.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1223.18770014 -2.5D-06 0.00074 0.00031 0.00072 0.00132 284.3
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 285.5
Time prior to 1st pass: 285.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876968930 -1.56D+03 1.68D-05 2.80D-05 291.1
d= 0,ls=0.0,diis 2 -1223.1876993550 -2.46D-06 8.05D-06 6.71D-06 296.9
d= 0,ls=0.0,diis 3 -1223.1876988777 4.77D-07 5.95D-06 1.12D-05 302.5
Total DFT energy = -1223.187698877679
One electron energy = -2373.938251861044
Coulomb energy = 903.920817252891
Exchange-Corr. energy = -93.592180950746
Nuclear repulsion energy = 340.421916681220
Numeric. integr. density = 72.000003832501
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014155D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907589D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552546 3 O s 60 0.463300 3 O s
68 0.039828 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907535D+01
MO Center= -2.4D+00, 1.8D+00, 4.3D-02, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552546 1 O s 2 0.463300 1 O s
10 0.039333 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905599D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552627 4 O s 89 0.463493 4 O s
97 0.033120 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023273D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453203 2 C s
39 0.087988 2 C s 35 0.031639 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019033D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565117 5 C s 118 0.453583 5 C s
126 0.069177 5 C s 122 0.029471 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329587D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612361 7 Cl s 185 0.500772 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199911D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.092172D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095312 7 Cl px 191 -0.504648 7 Cl pz
192 0.296164 7 Cl px 190 0.259380 7 Cl py
194 -0.136453 7 Cl pz 193 0.070134 7 Cl py
195 0.046949 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085855D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855909 7 Cl py 191 -0.712657 7 Cl pz
189 -0.531033 7 Cl px 193 0.231377 7 Cl py
194 -0.192652 7 Cl pz 192 -0.143553 7 Cl px
196 0.036284 7 Cl py 197 -0.030212 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084581D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871700 7 Cl pz 190 0.850084 7 Cl py
194 0.235638 7 Cl pz 193 0.229795 7 Cl py
189 0.200311 7 Cl px 192 0.054148 7 Cl px
197 0.036846 7 Cl pz 196 0.035931 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958485D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.823811 6 Cl pz 153 0.716333 6 Cl py
152 -0.574829 6 Cl px 157 0.222715 6 Cl pz
156 0.193658 6 Cl py 155 -0.155404 6 Cl px
160 0.035040 6 Cl pz 159 0.030470 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957920D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.921968 6 Cl px 154 0.799906 6 Cl pz
155 0.249246 6 Cl px 157 0.216247 6 Cl pz
153 -0.180088 6 Cl py 156 -0.048685 6 Cl py
158 0.039173 6 Cl px 160 0.033990 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957584D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988302 6 Cl py 152 0.584679 6 Cl px
154 -0.451395 6 Cl pz 156 0.267174 6 Cl py
155 0.158060 6 Cl px 157 -0.122029 6 Cl pz
159 0.041973 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032153D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.332923 3 O s 6 0.326185 1 O s
35 0.317911 2 C s 39 0.181470 2 C s
68 0.148914 3 O s 10 0.143816 1 O s
31 -0.126617 2 C s 60 -0.114685 3 O s
2 -0.112347 1 O s 30 -0.087280 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917889D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.371111 1 O s 64 -0.365002 3 O s
10 0.239571 1 O s 68 -0.236766 3 O s
34 -0.160571 2 C pz 38 -0.151787 2 C pz
2 -0.126118 1 O s 60 0.124016 3 O s
9 0.092488 1 O pz 67 0.089688 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.891772D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494192 4 O s 97 0.280411 4 O s
122 0.222937 5 C s 89 -0.167153 4 O s
88 -0.108739 4 O s 126 0.102694 5 C s
118 -0.096035 5 C s 95 0.085280 4 O py
124 -0.079461 5 C py 120 -0.071943 5 C py
Vector 19 Occ=2.000000D+00 E=-6.958537D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671808 7 Cl s 186 -0.376375 7 Cl s
188 0.267438 7 Cl s 185 -0.209032 7 Cl s
122 0.121474 5 C s 184 0.102266 7 Cl s
93 -0.094934 4 O s 214 0.077154 7 Cl dxx
123 0.074526 5 C px 204 0.070358 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.473726D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669135 6 Cl s 149 -0.388873 6 Cl s
151 0.345029 6 Cl s 148 -0.217278 6 Cl s
147 0.106209 6 Cl s 167 0.080986 6 Cl s
122 0.078241 5 C s 223 -0.067110 8 H s
130 0.060414 5 C s 182 0.057452 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.782866D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435987 5 C s 97 -0.242212 4 O s
93 -0.226907 4 O s 187 -0.205024 7 Cl s
126 0.159243 5 C s 150 -0.152473 6 Cl s
188 -0.142275 7 Cl s 221 0.142967 8 H s
118 -0.134094 5 C s 220 0.120748 8 H s
Vector 22 Occ=2.000000D+00 E=-4.367049D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414431 2 C s 68 -0.320194 3 O s
10 -0.317132 1 O s 64 -0.260182 3 O s
6 -0.256975 1 O s 9 0.200161 1 O pz
67 -0.200716 3 O pz 5 0.150447 1 O pz
63 -0.150715 3 O pz 39 0.140020 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951370D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254050 1 O pz 67 0.243347 3 O pz
10 -0.218552 1 O s 68 0.211989 3 O s
38 -0.202671 2 C pz 6 -0.190366 1 O s
64 0.185811 3 O s 5 0.181086 1 O pz
63 0.173478 3 O pz 13 0.163867 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865975D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237707 2 C py 66 0.217115 3 O py
8 0.215743 1 O py 70 0.171410 3 O py
12 0.169976 1 O py 33 0.169184 2 C py
62 0.147228 3 O py 4 0.146285 1 O py
41 0.117426 2 C py 36 0.088164 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833412D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237016 2 C px 7 0.220265 1 O px
65 0.212823 3 O px 11 0.175495 1 O px
32 0.169136 2 C px 69 0.163689 3 O px
3 0.149243 1 O px 61 0.144852 3 O px
40 0.111897 2 C px 37 -0.098104 2 C py
Vector 26 Occ=2.000000D+00 E=-3.769047D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252040 4 O px 97 -0.225151 4 O s
125 -0.198803 5 C pz 90 0.177567 4 O px
93 -0.174126 4 O s 98 0.174599 4 O px
95 0.161934 4 O py 124 -0.151611 5 C py
121 -0.140722 5 C pz 221 -0.134531 8 H s
Vector 27 Occ=2.000000D+00 E=-3.486792D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241534 7 Cl px 96 0.222933 4 O pz
123 -0.219126 5 C px 100 0.170853 4 O pz
95 0.168124 4 O py 189 -0.157111 7 Cl px
92 0.155703 4 O pz 119 -0.149659 5 C px
187 0.145674 7 Cl s 188 0.143918 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.221795D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236889 4 O py 96 -0.197991 4 O pz
99 0.192764 4 O py 124 0.168625 5 C py
100 -0.161584 4 O pz 91 0.160409 4 O py
94 -0.148346 4 O px 125 -0.139790 5 C pz
92 -0.134096 4 O pz 98 -0.121254 4 O px
Vector 29 Occ=2.000000D+00 E=-2.442071D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290285 1 O py 66 -0.289725 3 O py
12 0.238055 1 O py 70 -0.237803 3 O py
4 0.198517 1 O py 62 -0.198173 3 O py
7 0.104884 1 O px 65 -0.104754 3 O px
57 -0.092965 2 C dyz 11 0.085959 1 O px
Vector 30 Occ=2.000000D+00 E=-2.418268D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300540 1 O px 65 -0.284958 3 O px
11 0.244367 1 O px 69 -0.235424 3 O px
3 0.205766 1 O px 61 -0.194460 3 O px
66 0.124381 3 O py 8 -0.111004 1 O py
70 0.100768 3 O py 55 -0.097459 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.961942D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374785 7 Cl py 200 -0.309916 7 Cl pz
202 0.248402 7 Cl py 198 -0.233073 7 Cl px
190 -0.231411 7 Cl py 203 -0.205470 7 Cl pz
191 0.191328 7 Cl pz 196 0.173297 7 Cl py
201 -0.154143 7 Cl px 189 0.143943 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.921426D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.405479 7 Cl pz 199 0.273452 7 Cl py
203 0.265231 7 Cl pz 191 -0.253407 7 Cl pz
197 0.191324 7 Cl pz 202 0.188267 7 Cl py
190 -0.169264 7 Cl py 196 0.127545 7 Cl py
96 0.114164 4 O pz 198 -0.097334 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842488D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.295180 7 Cl px 199 0.274774 7 Cl py
94 0.221443 4 O px 98 0.209018 4 O px
96 -0.198181 4 O pz 189 -0.186698 7 Cl px
201 0.180795 7 Cl px 100 -0.179699 4 O pz
202 0.177755 7 Cl py 190 -0.171292 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.868611D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.407767 6 Cl px 164 0.321618 6 Cl px
162 -0.288635 6 Cl py 152 -0.258879 6 Cl px
165 -0.224685 6 Cl py 130 -0.207740 5 C s
158 0.193660 6 Cl px 153 0.182907 6 Cl py
223 0.179037 8 H s 159 -0.136744 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.626420D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425567 6 Cl pz 166 0.321292 6 Cl pz
154 -0.268276 6 Cl pz 161 0.253314 6 Cl px
160 0.200420 6 Cl pz 164 0.193609 6 Cl px
152 -0.160605 6 Cl px 162 0.155131 6 Cl py
126 0.121816 5 C s 158 0.120180 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.451758D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407436 6 Cl py 165 0.304722 6 Cl py
163 -0.266892 6 Cl pz 153 -0.257176 6 Cl py
161 0.205913 6 Cl px 166 -0.197945 6 Cl pz
159 0.192290 6 Cl py 154 0.168155 6 Cl pz
164 0.155411 6 Cl px 152 -0.129979 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.408823D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.389800 5 C py 129 -0.317114 5 C pz
124 0.250901 5 C py 127 -0.236153 5 C px
99 -0.211921 4 O py 125 -0.208876 5 C pz
103 -0.207055 4 O py 132 0.205988 5 C py
95 -0.188756 4 O py 133 -0.187949 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025301D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.989258 2 C s 39 1.917937 2 C s
223 1.509661 8 H s 72 -1.310060 3 O s
14 -1.124420 1 O s 130 -1.077005 5 C s
44 -0.575052 2 C px 35 -0.385140 2 C s
75 0.374836 3 O pz 17 -0.330201 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.126795D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.445437 7 Cl s 223 -2.172871 8 H s
205 -1.438747 7 Cl px 130 -1.370091 5 C s
131 -1.148674 5 C px 133 1.049272 5 C pz
207 0.691541 7 Cl pz 126 -0.624357 5 C s
167 0.556353 6 Cl s 101 0.377772 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301163D-01
MO Center= 9.8D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.506090 8 H s 130 -3.087597 5 C s
133 -1.663441 5 C pz 167 -1.275635 6 Cl s
132 -1.174973 5 C py 101 -0.998266 4 O s
222 0.683040 8 H s 43 -0.667624 2 C s
204 -0.596051 7 Cl s 39 -0.570512 2 C s
Vector 41 Occ=0.000000D+00 E= 1.554057D-01
MO Center= -1.4D+00, 6.0D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.253211 5 C s 101 1.139675 4 O s
223 1.027113 8 H s 46 0.910785 2 C pz
204 -0.915304 7 Cl s 14 0.848833 1 O s
72 -0.825439 3 O s 131 0.803655 5 C px
205 0.738432 7 Cl px 45 0.580329 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571478D-01
MO Center= -2.3D+00, 1.4D+00, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.360771 1 O s 72 -2.028828 3 O s
46 1.783878 2 C pz 223 1.231773 8 H s
130 -1.115879 5 C s 42 1.014296 2 C pz
45 -0.848003 2 C py 41 -0.597112 2 C py
167 -0.580535 6 Cl s 101 0.444990 4 O s
Vector 43 Occ=0.000000D+00 E= 1.593539D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.486066 3 O s 14 -0.939196 1 O s
44 0.928491 2 C px 46 -0.913470 2 C pz
40 0.708556 2 C px 223 -0.543065 8 H s
42 -0.496643 2 C pz 15 -0.385022 1 O px
39 -0.385885 2 C s 36 0.349323 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608747D-01
MO Center= -8.0D-01, 1.7D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.731965 5 C s 101 -1.480003 4 O s
204 1.413159 7 Cl s 131 -1.329451 5 C px
14 1.103553 1 O s 72 -0.970542 3 O s
46 0.923396 2 C pz 205 -0.861306 7 Cl px
132 -0.791048 5 C py 130 -0.723517 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674863D-01
MO Center= 3.8D-01, 1.6D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.850254 5 C s 223 -4.175341 8 H s
167 1.962209 6 Cl s 101 -1.406488 4 O s
204 -1.130473 7 Cl s 170 -1.032724 6 Cl pz
44 -1.015574 2 C px 205 0.612771 7 Cl px
131 0.592354 5 C px 43 -0.498340 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744927D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.431673 4 O s 126 -1.326523 5 C s
45 -1.172447 2 C py 132 0.721181 5 C py
46 -0.512070 2 C pz 205 0.469391 7 Cl px
167 -0.454462 6 Cl s 133 0.416165 5 C pz
207 -0.391345 7 Cl pz 170 0.378796 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788385D-01
MO Center= 1.3D+00, -4.7D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.904390 8 H s 130 1.783817 5 C s
72 -1.259513 3 O s 43 1.064325 2 C s
46 0.926755 2 C pz 39 0.872134 2 C s
101 -0.737091 4 O s 44 0.699516 2 C px
207 -0.690379 7 Cl pz 206 0.670144 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.966792D-01
MO Center= 7.7D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.506702 8 H s 130 2.468662 5 C s
43 1.892853 2 C s 44 1.598259 2 C px
206 -1.431734 7 Cl py 132 1.419376 5 C py
133 0.997372 5 C pz 167 -0.967885 6 Cl s
14 -0.854161 1 O s 207 -0.726678 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059804D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.156425 8 H s 130 -4.136608 5 C s
131 1.415133 5 C px 43 -1.333277 2 C s
205 -1.334358 7 Cl px 101 1.270147 4 O s
207 -1.271998 7 Cl pz 167 -1.009935 6 Cl s
170 0.922638 6 Cl pz 44 -0.872708 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132684D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.730801 5 C pz 204 1.186064 7 Cl s
39 -1.032438 2 C s 207 -1.033619 7 Cl pz
131 -0.893612 5 C px 206 0.815994 7 Cl py
223 -0.819732 8 H s 132 -0.805289 5 C py
72 0.614969 3 O s 188 0.515688 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252624D-01
MO Center= 1.2D-01, 1.3D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.602863 5 C px 170 -1.210966 6 Cl pz
130 1.164256 5 C s 44 1.056573 2 C px
204 -0.985906 7 Cl s 43 0.810680 2 C s
223 -0.781410 8 H s 126 -0.709330 5 C s
45 -0.571929 2 C py 101 0.570622 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316792D-01
MO Center= 2.0D-01, 3.9D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.081446 5 C s 204 -2.356310 7 Cl s
39 2.209335 2 C s 132 1.511611 5 C py
169 -1.116136 6 Cl py 205 1.084536 7 Cl px
222 -1.035095 8 H s 223 -0.994959 8 H s
168 -0.915569 6 Cl px 72 -0.834304 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473672D-01
MO Center= -1.9D-02, -4.7D-01, 3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.218261 5 C s 204 -6.563934 7 Cl s
223 -3.477886 8 H s 131 3.209626 5 C px
133 -2.362961 5 C pz 205 1.862019 7 Cl px
206 1.632345 7 Cl py 167 1.234989 6 Cl s
188 1.144882 7 Cl s 169 -1.017542 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483943D-01
MO Center= -1.3D+00, 7.4D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.257161 2 C s 130 3.600360 5 C s
204 -3.170109 7 Cl s 14 -2.898770 1 O s
72 -2.813853 3 O s 43 1.986537 2 C s
131 1.646080 5 C px 35 -1.622966 2 C s
75 1.483106 3 O pz 17 -1.288436 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524358D-01
MO Center= 2.6D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.776152 5 C s 223 -10.940781 8 H s
133 3.242260 5 C pz 39 -2.252854 2 C s
132 1.955161 5 C py 222 -1.929027 8 H s
167 1.754057 6 Cl s 14 1.351796 1 O s
126 -1.302337 5 C s 43 -1.043999 2 C s
Vector 56 Occ=0.000000D+00 E= 2.751913D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.714774 7 Cl s 130 -6.262495 5 C s
188 -3.257474 7 Cl s 205 -3.180324 7 Cl px
223 -3.103041 8 H s 131 -2.968770 5 C px
207 1.826813 7 Cl pz 133 1.502617 5 C pz
167 1.078893 6 Cl s 43 1.018942 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789539D-01
MO Center= -4.5D-01, 5.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.859690 2 C s 223 -5.815840 8 H s
130 3.648314 5 C s 168 3.092218 6 Cl px
72 -2.413329 3 O s 14 -2.325233 1 O s
167 -2.054849 6 Cl s 151 1.870715 6 Cl s
44 1.843301 2 C px 204 1.745130 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007676D-01
MO Center= -1.4D+00, 3.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.530585 7 Cl s 223 -4.471381 8 H s
39 2.946360 2 C s 126 2.225132 5 C s
133 2.175891 5 C pz 43 -2.104593 2 C s
131 -2.037307 5 C px 101 -1.828296 4 O s
205 -1.322253 7 Cl px 103 -1.308813 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014079D-01
MO Center= -1.3D-01, 5.3D-02, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.206855 8 H s 130 -9.228901 5 C s
167 -5.976345 6 Cl s 151 2.985235 6 Cl s
39 -2.291084 2 C s 170 1.981332 6 Cl pz
43 -1.755672 2 C s 222 1.746933 8 H s
168 -1.469118 6 Cl px 72 1.429478 3 O s
Vector 60 Occ=0.000000D+00 E= 3.181206D-01
MO Center= -3.1D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.583225 5 C s 223 -4.684624 8 H s
204 -4.021790 7 Cl s 126 3.970232 5 C s
101 -3.894597 4 O s 132 1.950803 5 C py
103 -1.753838 4 O py 102 -1.677178 4 O px
43 1.598958 2 C s 131 1.400681 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297707D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.084230 5 C s 204 -4.779577 7 Cl s
167 3.119519 6 Cl s 223 -3.076038 8 H s
131 2.353228 5 C px 151 -2.290319 6 Cl s
170 -1.853853 6 Cl pz 133 -1.542529 5 C pz
43 1.524094 2 C s 205 1.371696 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428235D-01
MO Center= -1.7D+00, 5.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.414679 1 O s 223 3.306893 8 H s
72 -2.368367 3 O s 17 2.314379 1 O pz
42 2.254000 2 C pz 75 2.168658 3 O pz
204 -2.132550 7 Cl s 68 -1.307500 3 O s
43 -1.296479 2 C s 131 1.288683 5 C px
Vector 63 Occ=0.000000D+00 E= 3.642545D-01
MO Center= -6.2D-01, -5.1D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.491392 5 C s 72 -2.996095 3 O s
132 1.898538 5 C py 42 1.886722 2 C pz
14 1.835351 1 O s 222 -1.826464 8 H s
103 -1.742686 4 O py 17 1.676538 1 O pz
75 1.504689 3 O pz 10 1.053846 1 O s
Vector 64 Occ=0.000000D+00 E= 3.668676D-01
MO Center= -5.6D-01, 1.5D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.684172 8 H s 126 -3.314552 5 C s
133 -2.445536 5 C pz 130 -2.253664 5 C s
17 1.750227 1 O pz 132 -1.610547 5 C py
75 1.530145 3 O pz 42 1.511387 2 C pz
14 1.462813 1 O s 72 -1.450783 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759021D-01
MO Center= -1.7D+00, 5.0D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.638007 3 O py 133 1.550493 5 C pz
45 -1.388717 2 C py 126 1.206413 5 C s
104 -1.188566 4 O pz 46 -1.158679 2 C pz
15 1.114845 1 O px 131 1.083349 5 C px
223 -1.007244 8 H s 101 0.976847 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777292D-01
MO Center= -1.6D+00, 4.8D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.943026 5 C s 223 -2.552983 8 H s
101 -1.918735 4 O s 73 -1.714649 3 O px
167 1.559937 6 Cl s 204 1.479232 7 Cl s
16 -1.298379 1 O py 44 1.208192 2 C px
130 1.198422 5 C s 102 -1.134521 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890716D-01
MO Center= -2.1D+00, 1.3D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.377144 5 C s 204 -4.115583 7 Cl s
223 -3.917971 8 H s 39 -3.715640 2 C s
101 -2.188433 4 O s 167 2.141352 6 Cl s
126 1.741974 5 C s 44 1.698807 2 C px
133 -1.671161 5 C pz 131 1.623413 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930411D-01
MO Center= -7.8D-01, -3.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.096213 5 C s 223 -6.098697 8 H s
101 -5.493422 4 O s 72 -4.373511 3 O s
167 3.315105 6 Cl s 126 3.044240 5 C s
14 2.801369 1 O s 39 2.485885 2 C s
46 1.971862 2 C pz 222 -1.818175 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964456D-01
MO Center= -1.6D+00, 6.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.914078 1 O s 72 -4.780529 3 O s
223 4.722659 8 H s 130 -3.580192 5 C s
167 -3.437452 6 Cl s 42 2.849892 2 C pz
46 2.542488 2 C pz 101 2.437332 4 O s
39 -2.423210 2 C s 126 -2.094082 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325082D-01
MO Center= -5.0D-02, -1.4D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.544765 5 C px 204 -4.363063 7 Cl s
133 -3.354990 5 C pz 102 -2.261473 4 O px
72 -2.128523 3 O s 97 -2.084111 4 O s
223 2.041440 8 H s 104 1.739525 4 O pz
222 1.647073 8 H s 14 1.576921 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638411D-01
MO Center= -1.8D+00, 9.3D-01, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.423001 2 C s 14 -5.990564 1 O s
72 -5.952473 3 O s 43 4.669766 2 C s
204 -3.393727 7 Cl s 130 3.018493 5 C s
101 2.023719 4 O s 131 2.022888 5 C px
223 -1.541144 8 H s 75 1.453620 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.702524D-01
MO Center= 9.2D-01, -1.2D+00, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.432736 5 C s 101 -7.795712 4 O s
130 3.767916 5 C s 223 -2.573291 8 H s
128 -2.322224 5 C py 204 2.284268 7 Cl s
39 2.240885 2 C s 103 -2.215474 4 O py
131 -2.163023 5 C px 133 1.962420 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.215127D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.857336 5 C s 201 2.710172 7 Cl px
130 -2.653627 5 C s 188 -2.418599 7 Cl s
101 1.776055 4 O s 223 1.718408 8 H s
203 -1.519859 7 Cl pz 205 -1.337063 7 Cl px
127 1.324275 5 C px 131 1.066827 5 C px
Vector 74 Occ=0.000000D+00 E= 5.400715D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.834347 2 C s 101 0.778463 4 O s
131 0.704221 5 C px 126 -0.624569 5 C s
204 -0.532102 7 Cl s 215 -0.531042 7 Cl dxy
202 -0.515790 7 Cl py 201 0.498318 7 Cl px
206 0.481903 7 Cl py 214 0.445777 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.675313D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.249084 8 H s 126 -3.197918 5 C s
151 -1.665339 6 Cl s 101 -1.639963 4 O s
122 1.504176 5 C s 128 -1.350810 5 C py
127 -1.118352 5 C px 97 -1.009831 4 O s
221 -0.999878 8 H s 143 0.850372 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.765214D-01
MO Center= 1.6D+00, -7.1D-01, -9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.351016 5 C s 39 -2.659538 2 C s
101 -2.404935 4 O s 130 -2.036537 5 C s
204 1.271461 7 Cl s 202 -1.190655 7 Cl py
127 -1.102734 5 C px 122 -0.985637 5 C s
132 -0.913028 5 C py 14 0.904194 1 O s
Vector 77 Occ=0.000000D+00 E= 5.849759D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302290 7 Cl py 203 -1.243442 7 Cl pz
201 -0.958500 7 Cl px 207 0.813698 7 Cl pz
206 -0.745852 7 Cl py 199 -0.670449 7 Cl py
200 0.621251 7 Cl pz 205 0.580089 7 Cl px
14 -0.467205 1 O s 198 0.438358 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.879330D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.707472 5 C py 222 -0.670521 8 H s
219 0.650455 7 Cl dzz 130 0.557427 5 C s
217 -0.550761 7 Cl dyy 206 -0.546736 7 Cl py
216 0.546721 7 Cl dxz 202 0.511623 7 Cl py
126 -0.469168 5 C s 39 0.447734 2 C s
Vector 79 Occ=0.000000D+00 E= 5.989144D-01
MO Center= 2.3D-01, 1.7D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.401435 2 C s 126 -4.355408 5 C s
130 3.532522 5 C s 151 2.262331 6 Cl s
35 -2.165838 2 C s 223 -2.070945 8 H s
72 -1.996813 3 O s 122 1.824529 5 C s
14 -1.759680 1 O s 132 1.298949 5 C py
Vector 80 Occ=0.000000D+00 E= 6.154078D-01
MO Center= 1.6D-01, -9.9D-02, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.040499 5 C s 223 -7.620884 8 H s
126 -6.213969 5 C s 39 -4.913428 2 C s
222 -2.600949 8 H s 122 2.525709 5 C s
133 2.226459 5 C pz 72 1.901922 3 O s
35 1.839666 2 C s 167 1.646845 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.254942D-01
MO Center= 4.5D-01, 2.1D-01, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.383032 5 C s 223 -1.736632 8 H s
204 -1.678413 7 Cl s 101 -1.468563 4 O s
166 1.238125 6 Cl pz 170 -0.933238 6 Cl pz
126 -0.884737 5 C s 165 0.840569 6 Cl py
203 -0.798855 7 Cl pz 169 -0.736340 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.337778D-01
MO Center= 1.4D+00, -7.2D-01, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.794361 5 C s 204 -3.649504 7 Cl s
126 3.315064 5 C s 101 -3.088763 4 O s
223 -3.096159 8 H s 188 2.213199 7 Cl s
39 1.714462 2 C s 43 1.580770 2 C s
131 1.452231 5 C px 14 -1.361058 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380369D-01
MO Center= 6.8D-01, -4.1D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.427253 5 C s 223 4.582604 8 H s
130 -3.017245 5 C s 122 -2.728940 5 C s
204 -2.296931 7 Cl s 188 1.955158 7 Cl s
133 -1.813444 5 C pz 43 -1.755382 2 C s
140 -1.500015 5 C dxx 143 -1.492610 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612433D-01
MO Center= -6.8D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.061746 5 C s 166 -1.605610 6 Cl pz
222 -1.592817 8 H s 72 1.530644 3 O s
188 1.471376 7 Cl s 41 1.456939 2 C py
223 -1.442328 8 H s 14 -1.122311 1 O s
129 0.859092 5 C pz 167 0.859186 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.724955D-01
MO Center= 8.9D-01, -1.2D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.826587 7 Cl s 204 -5.561316 7 Cl s
130 4.233081 5 C s 187 -2.141051 7 Cl s
39 -1.800613 2 C s 131 1.764841 5 C px
43 1.506932 2 C s 164 -1.495265 6 Cl px
168 1.432616 6 Cl px 205 1.428415 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880045D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.964133 2 C s 188 2.715111 7 Cl s
14 -2.440117 1 O s 204 -2.123658 7 Cl s
126 -1.950827 5 C s 35 -1.801950 2 C s
42 -1.379457 2 C pz 165 1.181492 6 Cl py
56 -1.083657 2 C dyy 130 0.955335 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958801D-01
MO Center= -1.2D-01, 2.8D-01, 6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.043456 2 C s 188 3.091663 7 Cl s
35 -3.019192 2 C s 223 3.034237 8 H s
204 -2.002053 7 Cl s 14 -1.861634 1 O s
53 -1.705062 2 C dxx 72 -1.667483 3 O s
56 -1.514996 2 C dyy 130 -1.491449 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034536D-01
MO Center= -1.0D+00, 9.0D-01, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.600125 2 C s 14 -3.035840 1 O s
35 -2.391713 2 C s 223 1.587139 8 H s
53 -1.458834 2 C dxx 41 1.281281 2 C py
58 -1.252017 2 C dzz 204 -1.208308 7 Cl s
17 -1.187020 1 O pz 130 -1.117013 5 C s
Vector 89 Occ=0.000000D+00 E= 7.049828D-01
MO Center= -9.7D-01, 5.4D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.356337 2 C s 126 -8.193000 5 C s
72 -4.136750 3 O s 35 -3.421448 2 C s
188 2.756313 7 Cl s 14 -2.611237 1 O s
122 2.447221 5 C s 222 2.348950 8 H s
43 2.245985 2 C s 130 2.083580 5 C s
Vector 90 Occ=0.000000D+00 E= 7.135881D-01
MO Center= -3.3D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.164256 2 C pz 72 -4.551019 3 O s
68 -3.371400 3 O s 14 3.353590 1 O s
39 3.051276 2 C s 10 2.978548 1 O s
130 2.512696 5 C s 151 -2.415225 6 Cl s
75 1.703586 3 O pz 223 -1.708192 8 H s
Vector 91 Occ=0.000000D+00 E= 7.253429D-01
MO Center= 1.8D-01, -3.9D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.092190 2 C s 126 8.892929 5 C s
188 -7.705987 7 Cl s 204 6.970295 7 Cl s
223 -3.862798 8 H s 72 -3.384350 3 O s
35 -3.175569 2 C s 122 -2.715787 5 C s
187 2.720801 7 Cl s 131 -2.275602 5 C px
Vector 92 Occ=0.000000D+00 E= 7.360959D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.264300 2 C s 35 -2.433825 2 C s
126 -2.026468 5 C s 130 2.026940 5 C s
58 -1.561159 2 C dzz 53 -1.460010 2 C dxx
223 -1.263284 8 H s 14 -1.223033 1 O s
40 1.204259 2 C px 151 -1.165969 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.539372D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.718316 8 H s 151 3.246892 6 Cl s
130 -2.462621 5 C s 126 2.409439 5 C s
167 -2.400917 6 Cl s 39 -2.298749 2 C s
188 1.367408 7 Cl s 14 1.351952 1 O s
150 -1.163343 6 Cl s 180 -0.878801 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.675454D-01
MO Center= -2.2D-01, 2.8D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.838636 6 Cl s 223 7.609062 8 H s
130 -6.974521 5 C s 167 -5.193351 6 Cl s
42 -4.679606 2 C pz 72 3.989330 3 O s
126 -3.636877 5 C s 68 2.941418 3 O s
150 -2.898620 6 Cl s 222 2.533271 8 H s
Vector 95 Occ=0.000000D+00 E= 7.837256D-01
MO Center= 5.7D-01, -5.1D-01, -5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.095961 2 C pz 14 4.614132 1 O s
222 -4.528662 8 H s 72 -3.098928 3 O s
68 -3.079256 3 O s 151 3.028840 6 Cl s
10 2.741165 1 O s 204 2.526735 7 Cl s
130 -2.104986 5 C s 39 -1.976806 2 C s
Vector 96 Occ=0.000000D+00 E= 7.849854D-01
MO Center= -9.2D-01, 4.4D-01, 5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 7.486860 2 C pz 14 6.842096 1 O s
223 5.387524 8 H s 72 -5.057988 3 O s
10 4.271886 1 O s 151 3.831205 6 Cl s
68 -3.790197 3 O s 167 -3.392106 6 Cl s
188 3.125657 7 Cl s 39 -3.073425 2 C s
Vector 97 Occ=0.000000D+00 E= 8.183836D-01
MO Center= 2.6D-01, -6.6D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.749171 5 C s 101 -4.497249 4 O s
130 4.361318 5 C s 222 -3.782977 8 H s
223 -3.548083 8 H s 127 -3.163902 5 C px
42 -3.002659 2 C pz 14 -2.502477 1 O s
72 2.248032 3 O s 97 -2.194131 4 O s
Vector 98 Occ=0.000000D+00 E= 8.563438D-01
MO Center= 1.7D+00, -7.8D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.983637 7 Cl s 130 3.582582 5 C s
204 -2.506392 7 Cl s 151 -2.340753 6 Cl s
187 -2.011658 7 Cl s 97 1.819336 4 O s
223 -1.533947 8 H s 217 -1.388088 7 Cl dyy
201 -1.303838 7 Cl px 205 1.238587 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.584173D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.046061 5 C s 10 0.824047 1 O s
42 0.766270 2 C pz 129 -0.746723 5 C pz
223 -0.748179 8 H s 128 0.731702 5 C py
72 -0.690588 3 O s 143 -0.613367 5 C dyy
127 -0.528025 5 C px 142 0.498620 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.767176D-01
MO Center= 1.2D+00, -7.3D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.956949 4 O s 129 2.856366 5 C pz
128 2.734203 5 C py 188 -2.616647 7 Cl s
151 -2.486315 6 Cl s 130 -2.437676 5 C s
126 -2.379809 5 C s 204 2.213303 7 Cl s
221 -1.894016 8 H s 97 1.170500 4 O s
Vector 101 Occ=0.000000D+00 E= 9.661286D-01
MO Center= -2.1D+00, 1.2D+00, 9.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.107063 2 C pz 72 -3.896639 3 O s
14 3.381796 1 O s 68 -2.725614 3 O s
222 2.663325 8 H s 71 1.896943 3 O pz
129 -1.597022 5 C pz 188 -1.585473 7 Cl s
10 1.323215 1 O s 151 -1.253440 6 Cl s
Vector 102 Occ=0.000000D+00 E= 9.674464D-01
MO Center= -9.5D-01, 7.9D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.781493 1 O s 222 -3.086976 8 H s
14 2.289422 1 O s 42 2.224795 2 C pz
13 2.110241 1 O pz 188 2.072321 7 Cl s
35 -1.925027 2 C s 58 -1.901883 2 C dzz
129 1.840582 5 C pz 223 1.492952 8 H s
Vector 103 Occ=0.000000D+00 E= 9.736768D-01
MO Center= 3.9D-01, -1.2D-01, -9.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.335057 8 H s 151 6.266359 6 Cl s
129 3.568410 5 C pz 188 3.293279 7 Cl s
68 -3.173804 3 O s 128 2.708068 5 C py
101 2.663702 4 O s 150 -2.447323 6 Cl s
126 2.256064 5 C s 58 1.956705 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.978881D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.873038 5 C dxy 142 -0.836219 5 C dxz
140 -0.722905 5 C dxx 144 -0.695160 5 C dyz
215 0.556414 7 Cl dxy 143 0.544068 5 C dyy
99 0.435911 4 O py 218 -0.427804 7 Cl dyz
202 -0.407601 7 Cl py 214 -0.400052 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030725D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.365327 2 C s 10 -5.601751 1 O s
68 -5.593979 3 O s 58 4.486999 2 C dzz
13 -3.959024 1 O pz 71 3.852348 3 O pz
72 -2.935384 3 O s 35 2.890811 2 C s
14 -2.650470 1 O s 151 -2.156963 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065870D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.162750 2 C dyz 12 1.434828 1 O py
70 -1.400230 3 O py 55 0.957870 2 C dxz
54 -0.770185 2 C dxy 126 0.773587 5 C s
11 0.742847 1 O px 58 0.739448 2 C dzz
69 -0.708861 3 O px 204 -0.642952 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099750D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.631900 2 C pz 72 -2.339110 3 O s
55 -2.213053 2 C dxz 14 2.087751 1 O s
11 -1.586482 1 O px 97 -1.549013 4 O s
57 1.305666 2 C dyz 222 1.234810 8 H s
69 1.166678 3 O px 68 -1.135364 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129216D+00
MO Center= -1.6D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.958514 4 O s 126 -5.234341 5 C s
128 3.326733 5 C py 130 -3.262910 5 C s
127 2.737061 5 C px 99 2.657328 4 O py
129 1.949550 5 C pz 223 1.889489 8 H s
97 1.772662 4 O s 98 1.763365 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136555D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330283 3 O s 10 5.095740 1 O s
14 -3.666702 1 O s 43 2.697098 2 C s
97 -2.651265 4 O s 72 -2.455452 3 O s
222 1.951034 8 H s 6 -1.647965 1 O s
64 -1.507999 3 O s 35 -1.414939 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141631D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.629092 3 O s 10 2.400630 1 O s
101 2.121057 4 O s 72 -2.077180 3 O s
43 1.249387 2 C s 128 1.253806 5 C py
97 0.989336 4 O s 222 -0.967297 8 H s
127 0.951593 5 C px 64 -0.849487 3 O s
Vector 111 Occ=0.000000D+00 E= 1.146232D+00
MO Center= -2.8D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.520227 4 O s 126 5.305790 5 C s
222 -5.177392 8 H s 130 4.546751 5 C s
223 -3.915905 8 H s 151 2.893425 6 Cl s
129 2.529103 5 C pz 101 -2.374884 4 O s
128 2.358367 5 C py 10 2.175896 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166325D+00
MO Center= -7.7D-01, -2.4D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.859051 5 C s 130 -2.310663 5 C s
188 -2.208380 7 Cl s 97 -1.877915 4 O s
10 -1.725624 1 O s 223 1.719111 8 H s
14 1.651005 1 O s 98 -1.449957 4 O px
72 -1.150363 3 O s 222 1.022656 8 H s
Vector 113 Occ=0.000000D+00 E= 1.171270D+00
MO Center= 2.8D-01, -3.5D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.202094 5 C s 188 -6.645103 7 Cl s
222 -3.258274 8 H s 130 -3.215396 5 C s
127 2.721206 5 C px 128 2.721455 5 C py
122 -2.451120 5 C s 97 2.256722 4 O s
187 2.261749 7 Cl s 151 2.232807 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182766D+00
MO Center= -3.7D-01, -8.0D-01, -7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.498534 5 C s 223 -2.684456 8 H s
10 2.569788 1 O s 99 1.548591 4 O py
188 1.545147 7 Cl s 97 1.490115 4 O s
14 -1.296700 1 O s 43 1.281691 2 C s
103 -1.010998 4 O py 222 -0.974726 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227841D+00
MO Center= -8.0D-01, -7.0D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.716543 7 Cl s 131 -1.972707 5 C px
133 1.743903 5 C pz 151 1.736437 6 Cl s
221 -1.608225 8 H s 144 1.533831 5 C dyz
98 -1.491153 4 O px 68 1.424456 3 O s
14 1.313359 1 O s 104 -1.294221 4 O pz
Vector 116 Occ=0.000000D+00 E= 1.232774D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.507188 5 C s 12 -1.285679 1 O py
70 -1.275755 3 O py 74 1.029233 3 O py
16 1.020681 1 O py 45 -1.012007 2 C py
97 1.002652 4 O s 204 -0.861144 7 Cl s
223 -0.772281 8 H s 69 -0.670768 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238093D+00
MO Center= -1.6D+00, 2.9D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.470927 1 O s 68 -2.264399 3 O s
14 -2.172451 1 O s 72 2.058397 3 O s
126 -1.702633 5 C s 204 1.578326 7 Cl s
46 -1.415546 2 C pz 131 -1.419446 5 C px
133 1.270243 5 C pz 98 -1.148265 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250486D+00
MO Center= 5.3D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.919269 5 C px 223 -0.911964 8 H s
98 0.902514 4 O px 145 -0.882658 5 C dzz
130 0.851148 5 C s 228 -0.755370 8 H py
68 0.729768 3 O s 102 -0.713319 4 O px
142 -0.653835 5 C dxz 167 0.647140 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286935D+00
MO Center= -1.7D+00, 8.1D-01, 7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.260406 5 C s 97 4.945945 4 O s
130 2.783580 5 C s 39 2.568585 2 C s
72 -2.333440 3 O s 14 -2.215432 1 O s
43 2.151124 2 C s 10 2.104959 1 O s
68 1.897997 3 O s 204 -1.735420 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297711D+00
MO Center= 9.3D-02, -9.1D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.869688 4 O s 126 -8.004610 5 C s
128 3.447388 5 C py 127 2.509659 5 C px
129 2.232618 5 C pz 93 -2.140593 4 O s
151 -1.846794 6 Cl s 99 1.646492 4 O py
223 -1.594173 8 H s 14 1.441812 1 O s
Vector 121 Occ=0.000000D+00 E= 1.421647D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.357737 5 C s 129 -3.624495 5 C pz
222 3.252772 8 H s 151 -3.208178 6 Cl s
221 2.854552 8 H s 188 -2.566223 7 Cl s
145 -2.249606 5 C dzz 101 -2.232168 4 O s
128 -2.173013 5 C py 144 -1.624544 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511325D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.254482 2 C pz 10 14.882190 1 O s
68 -14.759412 3 O s 72 -7.292572 3 O s
14 7.020963 1 O s 13 4.148671 1 O pz
71 3.947798 3 O pz 40 -3.432735 2 C px
41 -3.167264 2 C py 6 -2.959878 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531027D+00
MO Center= 4.2D-01, -9.7D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.375803 5 C s 122 -4.469296 5 C s
145 -3.534351 5 C dzz 10 -3.281836 1 O s
42 -3.003514 2 C pz 140 -2.973665 5 C dxx
143 -2.794578 5 C dyy 39 -2.655446 2 C s
68 2.522673 3 O s 101 -2.400915 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543015D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.877002 2 C s 25 1.107726 1 O dxy
10 1.049070 1 O s 83 -1.026234 3 O dxy
42 0.831485 2 C pz 72 -0.727374 3 O s
35 -0.671181 2 C s 68 -0.614086 3 O s
58 -0.584306 2 C dzz 151 -0.560573 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548747D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.188803 5 C s 222 -1.266080 8 H s
10 1.162682 1 O s 42 1.163463 2 C pz
122 -1.158571 5 C s 68 -1.107531 3 O s
140 -0.888226 5 C dxx 151 0.822046 6 Cl s
145 -0.779902 5 C dzz 24 -0.661773 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559483D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.278527 2 C s 35 -8.188288 2 C s
58 -6.727356 2 C dzz 53 -5.946409 2 C dxx
56 -5.934185 2 C dyy 14 -5.593099 1 O s
72 -4.365243 3 O s 68 3.168571 3 O s
17 -1.994558 1 O pz 75 1.650316 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614562D+00
MO Center= 1.1D+00, -9.4D-01, -8.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.475980 5 C s 122 -4.913680 5 C s
143 -4.716699 5 C dyy 140 -4.395656 5 C dxx
145 -3.966865 5 C dzz 97 2.701487 4 O s
130 -2.616577 5 C s 222 -2.315985 8 H s
188 2.286037 7 Cl s 223 2.026639 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682301D+00
MO Center= 7.3D-01, -7.6D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.340459 6 Cl s 221 3.682467 8 H s
144 -3.377355 5 C dyz 223 3.130564 8 H s
130 -2.445106 5 C s 229 -2.274488 8 H pz
39 -2.128512 2 C s 122 -2.135394 5 C s
222 1.837760 8 H s 167 -1.711845 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757175D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942425 4 O dxy 116 0.748253 4 O dzz
115 -0.687353 4 O dyz 141 -0.626106 5 C dxy
111 -0.493124 4 O dxx 145 -0.488869 5 C dzz
144 0.442560 5 C dyz 140 0.392691 5 C dxx
228 -0.390132 8 H py 130 0.341554 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787978D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.871308 3 O dxy 25 0.846233 1 O dxy
188 -0.664491 7 Cl s 54 -0.605359 2 C dxy
27 -0.491851 1 O dyy 85 -0.479861 3 O dyy
24 0.443283 1 O dxx 82 0.431666 3 O dxx
26 0.390438 1 O dxz 84 0.362346 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793590D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.863099 6 Cl s 188 1.427934 7 Cl s
39 -1.124236 2 C s 83 -0.906825 3 O dxy
25 -0.901585 1 O dxy 54 0.694010 2 C dxy
167 -0.598440 6 Cl s 56 0.575617 2 C dyy
180 -0.507590 6 Cl dyy 182 -0.504880 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822195D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.360237 7 Cl s 204 -4.763089 7 Cl s
219 -3.219587 7 Cl dzz 217 -3.139285 7 Cl dyy
126 -3.005401 5 C s 214 -2.978349 7 Cl dxx
130 2.580436 5 C s 221 1.778454 8 H s
222 1.732735 8 H s 131 1.599999 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919075D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.052734 7 Cl s 204 -4.341853 7 Cl s
214 -3.906387 7 Cl dxx 217 -3.595097 7 Cl dyy
219 -3.583791 7 Cl dzz 126 -3.013346 5 C s
151 -2.023451 6 Cl s 122 1.731901 5 C s
97 -1.695064 4 O s 130 1.659368 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989244D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.198751 6 Cl s 182 -3.321494 6 Cl dzz
180 -3.301558 6 Cl dyy 177 -3.278759 6 Cl dxx
167 -2.241669 6 Cl s 58 2.144349 2 C dzz
222 -2.034798 8 H s 223 2.027722 8 H s
130 -1.576205 5 C s 188 1.572473 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032308D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.177692 1 O dyz 86 -1.175145 3 O dyz
41 -0.585584 2 C py 70 0.523520 3 O py
12 0.507085 1 O py 25 -0.415841 1 O dxy
84 -0.405264 3 O dxz 37 -0.383848 2 C py
26 0.371271 1 O dxz 29 0.371632 1 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037947D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.298917 6 Cl s 177 -3.060288 6 Cl dxx
182 -3.067912 6 Cl dzz 180 -3.051135 6 Cl dyy
223 2.688398 8 H s 58 -2.322208 2 C dzz
167 -2.235170 6 Cl s 10 2.011111 1 O s
130 -1.877768 5 C s 68 1.630213 3 O s
Vector 137 Occ=0.000000D+00 E= 2.059362D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.669521 6 Cl s 113 -1.136045 4 O dxz
114 1.064775 4 O dyy 142 -1.060333 5 C dxz
143 1.028935 5 C dyy 39 -0.971860 2 C s
99 0.843520 4 O py 100 -0.704744 4 O pz
145 -0.605312 5 C dzz 111 -0.581487 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.282697D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.101764 5 C dyz 221 -3.085036 8 H s
151 1.893113 6 Cl s 145 1.812992 5 C dzz
130 -1.772200 5 C s 188 1.586677 7 Cl s
223 1.467556 8 H s 143 1.297809 5 C dyy
115 1.279967 4 O dyz 122 1.213812 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366209D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.909483 2 C dzz 68 -9.576784 3 O s
10 -9.510924 1 O s 35 7.646970 2 C s
13 -4.485829 1 O pz 55 -4.443411 2 C dxz
71 4.315509 3 O pz 57 -4.031463 2 C dyz
39 2.116324 2 C s 69 -1.705513 3 O px
Vector 140 Occ=0.000000D+00 E= 2.382953D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.451034 7 Cl py 196 1.350348 7 Cl py
200 1.223754 7 Cl pz 197 -1.138459 7 Cl pz
198 0.897414 7 Cl px 202 0.844190 7 Cl py
195 -0.836015 7 Cl px 203 -0.715765 7 Cl pz
58 -0.695055 2 C dzz 68 0.639422 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450514D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.648231 7 Cl pz 221 -1.636044 8 H s
197 -1.421306 7 Cl pz 199 1.097488 7 Cl py
196 -1.014381 7 Cl py 203 -0.928641 7 Cl pz
144 0.812897 5 C dyz 141 -0.777789 5 C dxy
202 -0.766928 7 Cl py 145 0.669132 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482500D+00
MO Center= -1.2D+00, 7.6D-01, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.452597 2 C dyz 70 -1.448663 3 O py
86 1.418193 3 O dyz 28 1.376263 1 O dyz
42 1.324059 2 C pz 12 1.279336 1 O py
55 -1.211935 2 C dxz 97 -1.154044 4 O s
10 1.001144 1 O s 68 -0.908535 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484503D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.474240 2 C dxz 42 -1.647457 2 C pz
57 1.526528 2 C dyz 11 1.518719 1 O px
26 1.511349 1 O dxz 69 -1.368194 3 O px
58 1.338395 2 C dzz 84 1.310269 3 O dxz
10 -1.204316 1 O s 54 -1.186558 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.493097D+00
MO Center= 1.2D+00, -5.2D-01, -8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.197537 4 O s 57 1.807242 2 C dyz
122 -1.008158 5 C s 212 -0.988562 7 Cl dyz
130 0.957564 5 C s 198 0.896481 7 Cl px
127 0.717051 5 C px 195 -0.711604 7 Cl px
223 -0.705775 8 H s 112 0.698374 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501708D+00
MO Center= -5.9D-02, 4.2D-01, 9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.938348 2 C dxz 42 -1.473919 2 C pz
57 -1.416426 2 C dyz 162 1.363160 6 Cl py
68 1.353308 3 O s 10 -1.325953 1 O s
159 -1.269357 6 Cl py 165 -0.847836 6 Cl py
26 0.836500 1 O dxz 11 0.827215 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503790D+00
MO Center= 2.2D+00, -6.4D-01, -1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.832710 7 Cl dyy 213 -0.733622 7 Cl dzz
162 0.565194 6 Cl py 217 -0.540439 7 Cl dyy
159 -0.530066 6 Cl py 210 -0.516864 7 Cl dxz
97 0.506919 4 O s 57 0.497988 2 C dyz
219 0.490538 7 Cl dzz 55 -0.390258 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521571D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.092596 4 O s 122 -1.310805 5 C s
126 1.221832 5 C s 144 -1.147195 5 C dyz
198 -1.131167 7 Cl px 98 0.974325 4 O px
195 0.951472 7 Cl px 145 -0.944071 5 C dzz
212 -0.896105 7 Cl dyz 143 -0.887040 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536320D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156372 8 H s 130 2.140166 5 C s
161 1.453796 6 Cl px 97 -1.386763 4 O s
158 -1.314606 6 Cl px 58 1.072959 2 C dzz
55 -1.025171 2 C dxz 163 0.992090 6 Cl pz
164 -0.985105 6 Cl px 160 -0.920354 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566145D+00
MO Center= 1.0D+00, -9.3D-01, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.215707 4 O s 126 -3.967097 5 C s
101 1.703626 4 O s 99 1.666450 4 O py
221 -1.517392 8 H s 128 1.424306 5 C py
100 1.190878 4 O pz 115 1.139567 4 O dyz
124 1.128011 5 C py 112 1.095287 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593537D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.997559 7 Cl dxy 215 -0.796521 7 Cl dxy
212 -0.726488 7 Cl dyz 208 -0.689587 7 Cl dxx
218 0.582089 7 Cl dyz 214 0.573295 7 Cl dxx
210 -0.542535 7 Cl dxz 213 0.483192 7 Cl dzz
216 0.438269 7 Cl dxz 219 -0.360373 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606679D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.025348 6 Cl dxy 174 -0.660203 6 Cl dyy
178 -0.657624 6 Cl dxy 175 0.632901 6 Cl dyz
55 0.610689 2 C dxz 171 0.586234 6 Cl dxx
204 0.471608 7 Cl s 177 -0.443779 6 Cl dxx
222 -0.422722 8 H s 173 0.401263 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622755D+00
MO Center= -3.5D-01, 1.6D-01, 6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.128587 4 O s 151 2.130529 6 Cl s
68 -1.954645 3 O s 58 -1.532681 2 C dzz
222 -1.361467 8 H s 128 1.205050 5 C py
163 1.183585 6 Cl pz 99 1.170141 4 O py
129 1.136147 5 C pz 101 1.117569 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633360D+00
MO Center= 6.2D-02, 2.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.573084 8 H s 39 1.453233 2 C s
58 -1.125996 2 C dzz 97 -1.047050 4 O s
151 -1.050791 6 Cl s 163 -0.813369 6 Cl pz
166 0.736520 6 Cl pz 129 -0.717730 5 C pz
160 0.709061 6 Cl pz 180 0.709913 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651947D+00
MO Center= 8.4D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.648516 1 O s 42 1.238421 2 C pz
173 1.238187 6 Cl dxz 68 -1.181279 3 O s
172 -1.041153 6 Cl dxy 179 -0.835637 6 Cl dxz
13 0.823908 1 O pz 14 0.824309 1 O s
39 0.723949 2 C s 178 0.711234 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662712D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.711499 2 C s 10 -2.705258 1 O s
58 -2.288855 2 C dzz 14 -1.605823 1 O s
13 -1.420290 1 O pz 6 1.252335 1 O s
55 1.232013 2 C dxz 42 -1.057124 2 C pz
27 0.977541 1 O dyy 64 0.967198 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680773D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.729054 3 O s 42 -1.888815 2 C pz
10 -1.660839 1 O s 71 -1.390089 3 O pz
72 1.344680 3 O s 97 1.318822 4 O s
172 -0.890901 6 Cl dxy 14 -0.872770 1 O s
38 -0.865889 2 C pz 173 -0.797384 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709035D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.907963 4 O s 188 -3.592754 7 Cl s
122 -2.382718 5 C s 127 2.007115 5 C px
128 1.995659 5 C py 99 1.928612 4 O py
98 1.770544 4 O px 222 -1.426271 8 H s
221 1.389752 8 H s 101 1.382805 4 O s
Vector 158 Occ=0.000000D+00 E= 2.751807D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.386807 1 O s 68 -8.315660 3 O s
42 7.855438 2 C pz 72 -4.374454 3 O s
14 4.323683 1 O s 13 3.556676 1 O pz
71 3.371402 3 O pz 38 3.034131 2 C pz
40 -1.793364 2 C px 41 -1.625120 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813590D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.623921 4 O s 188 3.119237 7 Cl s
126 -2.494923 5 C s 98 1.524335 4 O px
144 -1.448523 5 C dyz 129 1.314607 5 C pz
99 1.115608 4 O py 128 1.111718 5 C py
204 -1.085649 7 Cl s 219 -1.059791 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829137D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.272465 5 C py 68 -1.216662 3 O s
42 1.152146 2 C pz 10 0.975175 1 O s
125 -0.929842 5 C pz 120 -0.883539 5 C py
121 0.723131 5 C pz 129 0.722476 5 C pz
14 0.708657 1 O s 72 -0.645865 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872411D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.705508 2 C py 33 -1.132954 2 C py
41 -0.817602 2 C py 36 0.770244 2 C px
188 0.677843 7 Cl s 32 -0.506928 2 C px
38 0.485985 2 C pz 97 0.439269 4 O s
28 -0.429379 1 O dyz 42 -0.410659 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886583D+00
MO Center= 4.8D-01, -6.0D-02, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.133693 4 O s 222 -2.682653 8 H s
151 2.213185 6 Cl s 188 2.106117 7 Cl s
129 1.794945 5 C pz 122 -1.722126 5 C s
128 1.578700 5 C py 98 1.285783 4 O px
144 -1.248395 5 C dyz 99 1.047609 4 O py
Vector 163 Occ=0.000000D+00 E= 2.949943D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.715516 2 C px 32 -1.091268 2 C px
58 -1.078999 2 C dzz 188 -1.079304 7 Cl s
35 -1.032945 2 C s 40 -0.996900 2 C px
223 -0.970587 8 H s 68 0.911846 3 O s
10 0.871434 1 O s 97 -0.792941 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063052D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.891973 4 O s 130 5.111226 5 C s
221 4.863217 8 H s 223 -3.709767 8 H s
101 -3.140521 4 O s 122 -3.042374 5 C s
140 -2.075891 5 C dxx 145 -1.622913 5 C dzz
188 1.566959 7 Cl s 229 -1.545573 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147530D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.869976 3 O s 10 4.452716 1 O s
72 -2.669989 3 O s 14 -2.632494 1 O s
43 2.137569 2 C s 87 -2.042718 3 O dzz
29 -1.909659 1 O dzz 82 -1.882148 3 O dxx
85 -1.849650 3 O dyy 39 1.814926 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176799D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.548369 4 O s 101 -2.762551 4 O s
114 -2.337283 4 O dyy 116 -2.261063 4 O dzz
111 -2.135844 4 O dxx 221 -1.898570 8 H s
93 -1.340706 4 O s 123 -1.237685 5 C px
141 1.237414 5 C dxy 122 1.212736 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221550D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.996175 1 O s 68 -4.646013 3 O s
38 -2.974139 2 C pz 29 -2.222359 1 O dzz
87 2.030515 3 O dzz 27 -1.645700 1 O dyy
24 -1.602450 1 O dxx 82 1.539120 3 O dxx
85 1.482996 3 O dyy 14 -1.458881 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271360D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327736 2 C dxy 50 -0.683364 2 C dyy
54 -0.657451 2 C dxy 47 0.619584 2 C dxx
49 0.554181 2 C dxz 97 -0.545595 4 O s
222 0.445250 8 H s 223 0.415853 8 H s
56 0.325270 2 C dyy 53 -0.319957 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.331968D+00
MO Center= 7.6D-01, -1.1D+00, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.872784 5 C dxy 139 0.837989 5 C dzz
138 -0.621082 5 C dyz 141 -0.574084 5 C dxy
145 -0.528685 5 C dzz 137 -0.483253 5 C dyy
144 0.432360 5 C dyz 68 0.392378 3 O s
134 -0.355053 5 C dxx 48 -0.346927 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345098D+00
MO Center= 5.4D-01, -8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.704515 4 O s 221 1.702328 8 H s
144 -1.428596 5 C dyz 123 1.304233 5 C px
151 -1.192753 6 Cl s 101 -1.141606 4 O s
125 -1.101071 5 C pz 198 1.067542 7 Cl px
130 0.998271 5 C s 111 -0.956366 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355423D+00
MO Center= -1.7D+00, 8.3D-01, 6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.326325 4 O s 48 -1.142921 2 C dxy
130 0.982963 5 C s 10 0.949734 1 O s
221 0.909759 8 H s 223 -0.861652 8 H s
68 0.806080 3 O s 144 -0.769993 5 C dyz
151 0.748945 6 Cl s 123 0.675581 5 C px
Vector 172 Occ=0.000000D+00 E= 3.438562D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.998206 5 C dxz 137 -0.810767 5 C dyy
134 0.681800 5 C dxx 135 -0.583465 5 C dxy
138 0.523069 5 C dyz 142 -0.437681 5 C dxz
141 0.342646 5 C dxy 140 -0.339785 5 C dxx
113 0.332932 4 O dxz 143 0.332928 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478624D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.661350 4 O s 126 3.339208 5 C s
142 -2.031694 5 C dxz 222 -1.661341 8 H s
128 1.621437 5 C py 122 -1.585003 5 C s
143 -1.477138 5 C dyy 221 -1.475172 8 H s
188 -1.325306 7 Cl s 141 -1.286014 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492432D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.571901 2 C dyz 28 0.717656 1 O dyz
86 0.712828 3 O dyz 49 0.553365 2 C dxz
48 -0.517725 2 C dxy 52 0.499971 2 C dzz
50 -0.350252 2 C dyy 12 0.316691 1 O py
70 -0.316813 3 O py 83 -0.281815 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519283D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.888740 1 O s 68 -2.893273 3 O s
42 2.091615 2 C pz 49 1.634195 2 C dxz
51 -0.788520 2 C dyz 26 0.753416 1 O dxz
87 0.686564 3 O dzz 14 0.674104 1 O s
72 -0.671612 3 O s 84 0.645367 3 O dxz
Vector 176 Occ=0.000000D+00 E= 3.562721D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.359322 5 C s 97 -1.720438 4 O s
188 -1.693884 7 Cl s 122 -1.596143 5 C s
221 1.421497 8 H s 145 -1.355089 5 C dzz
143 -1.224650 5 C dyy 135 -1.130334 5 C dxy
136 0.971573 5 C dxz 141 0.861345 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.676903D+00
MO Center= 7.9D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.361524 5 C s 221 2.964311 8 H s
122 -2.859146 5 C s 68 -2.427397 3 O s
10 2.078939 1 O s 125 -2.072031 5 C pz
145 -2.031940 5 C dzz 229 -1.891080 8 H pz
42 1.584873 2 C pz 124 -1.420508 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691696D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.668653 1 O s 68 -12.617552 3 O s
42 8.898056 2 C pz 38 4.820555 2 C pz
13 3.746128 1 O pz 71 3.684765 3 O pz
14 2.900848 1 O s 72 -2.914123 3 O s
40 -2.037013 2 C px 41 -1.831264 2 C py
Vector 179 Occ=0.000000D+00 E= 3.921401D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.176335 8 H s 124 -1.908926 5 C py
126 -1.740806 5 C s 125 -1.660177 5 C pz
144 -1.412702 5 C dyz 135 1.093846 5 C dxy
229 -1.071683 8 H pz 228 -0.934737 8 H py
127 0.862275 5 C px 130 -0.852493 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000791D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103573 2 C s 58 1.736192 2 C dzz
35 -1.439798 2 C s 52 -1.374490 2 C dzz
55 -1.331368 2 C dxz 57 -1.220200 2 C dyz
56 -1.077893 2 C dyy 53 -1.049589 2 C dxx
49 0.833949 2 C dxz 51 0.773411 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.088185D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.035169 1 O s 68 -0.888306 3 O s
42 0.823759 2 C pz 225 0.826467 8 H py
226 -0.699300 8 H pz 229 0.674373 8 H pz
228 -0.662464 8 H py 224 -0.553989 8 H px
227 0.462426 8 H px 39 -0.416434 2 C s
Vector 182 Occ=0.000000D+00 E= 4.226816D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.789930 4 O s 126 -2.508792 5 C s
101 1.322404 4 O s 127 1.282069 5 C px
227 -1.230537 8 H px 221 -1.202206 8 H s
128 1.160488 5 C py 224 1.022015 8 H px
125 0.958733 5 C pz 124 0.924233 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653526D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.829996 7 Cl s 187 6.868919 7 Cl s
214 -4.228165 7 Cl dxx 217 -4.244458 7 Cl dyy
219 -4.236241 7 Cl dzz 186 -3.720466 7 Cl s
204 -3.266148 7 Cl s 208 -3.197661 7 Cl dxx
211 -3.198317 7 Cl dyy 213 -3.199264 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760423D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.833144 6 Cl s 150 6.440348 6 Cl s
182 -4.018008 6 Cl dzz 180 -3.950361 6 Cl dyy
177 -3.900659 6 Cl dxx 149 -3.461558 6 Cl s
171 -2.993569 6 Cl dxx 174 -2.970654 6 Cl dyy
176 -2.951066 6 Cl dzz 223 1.954877 8 H s
Vector 185 Occ=0.000000D+00 E= 4.852877D+00
MO Center= 6.9D-01, -7.4D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.878946 6 Cl s 150 2.656586 6 Cl s
177 -1.596471 6 Cl dxx 180 -1.557532 6 Cl dyy
223 1.510109 8 H s 182 -1.461385 6 Cl dzz
149 -1.419302 6 Cl s 130 -1.406644 5 C s
222 1.347065 8 H s 167 -1.266034 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086601D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002137 1 O py 66 0.975668 3 O py
4 -0.804525 1 O py 62 -0.782433 3 O py
12 -0.709123 1 O py 70 -0.705611 3 O py
130 0.438939 5 C s 7 0.436610 1 O px
65 0.436160 3 O px 16 0.390463 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120460D+00
MO Center= 8.4D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.043658 4 O py 96 -0.887369 4 O pz
91 -0.842363 4 O py 92 0.716320 4 O pz
99 -0.682043 4 O py 94 -0.638480 4 O px
100 0.594361 4 O pz 90 0.515087 4 O px
98 0.442382 4 O px 103 0.386347 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131005D+00
MO Center= -2.4D+00, 1.3D+00, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.978207 1 O px 65 0.961963 3 O px
151 0.912146 6 Cl s 39 -0.777082 2 C s
3 -0.772145 1 O px 61 -0.757167 3 O px
130 -0.755295 5 C s 11 -0.750658 1 O px
69 -0.718707 3 O px 150 0.619966 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166396D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.958396 3 O py 8 0.883506 1 O py
62 0.770638 3 O py 4 -0.711570 1 O py
7 0.581850 1 O px 3 -0.466029 1 O px
65 -0.454489 3 O px 70 0.413186 3 O py
151 0.413033 6 Cl s 51 0.398026 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192110D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.526540 2 C pz 68 -1.518497 3 O s
10 1.448300 1 O s 14 1.028154 1 O s
7 -0.953449 1 O px 65 0.954964 3 O px
72 -0.842474 3 O s 61 -0.764441 3 O px
3 0.755423 1 O px 66 -0.580011 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244271D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.056009 7 Cl s 204 -1.496204 7 Cl s
94 -1.156077 4 O px 96 1.055996 4 O pz
131 0.995979 5 C px 90 0.905592 4 O px
98 0.886518 4 O px 133 -0.815066 5 C pz
92 -0.806865 4 O pz 217 -0.628086 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200884D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944730 2 C pz 9 1.615797 1 O pz
67 1.614074 3 O pz 29 1.013117 1 O dzz
87 -1.010885 3 O dzz 5 -0.883072 1 O pz
63 -0.884313 3 O pz 36 -0.664868 2 C px
37 -0.611222 2 C py 71 0.501272 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.287093D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.587835 5 C s 126 -2.212813 5 C s
124 -1.856523 5 C py 95 -1.715130 4 O py
97 -1.600408 4 O s 143 1.389241 5 C dyy
123 -1.379879 5 C px 94 -1.329292 4 O px
112 -1.279011 4 O dxy 125 -1.197630 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645890D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.194333 2 C dzz 35 6.161164 2 C s
68 -4.658434 3 O s 10 -4.601502 1 O s
39 -3.562331 2 C s 55 -2.475553 2 C dxz
13 -2.409885 1 O pz 71 2.367643 3 O pz
57 -2.271462 2 C dyz 53 1.996706 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765784D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.023282 1 O dxy 77 -0.941110 3 O dxy
79 0.490837 3 O dyy 25 -0.474127 1 O dxy
83 0.437634 3 O dxy 78 -0.434613 3 O dxz
18 0.416113 1 O dxx 21 -0.417544 1 O dyy
76 -0.398061 3 O dxx 20 0.345980 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767516D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.883537 3 O dxy 19 0.838297 1 O dxy
18 -0.534099 1 O dxx 21 0.489022 1 O dyy
76 0.468894 3 O dxx 79 -0.470094 3 O dyy
80 -0.466400 3 O dyz 83 0.412549 3 O dxy
25 -0.390014 1 O dxy 22 0.335918 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855704D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.067045 4 O dxy 110 0.810314 4 O dzz
109 -0.779026 4 O dyz 105 -0.573224 4 O dxx
112 -0.544836 4 O dxy 116 -0.413049 4 O dzz
115 0.398059 4 O dyz 111 0.293257 4 O dxx
108 -0.237101 4 O dyy 141 0.177287 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872446D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.962040 3 O dxy 19 0.954527 1 O dxy
83 -0.507952 3 O dxy 25 -0.502961 1 O dxy
21 -0.494357 1 O dyy 79 -0.475268 3 O dyy
18 0.439395 1 O dxx 76 0.438402 3 O dxx
20 0.408623 1 O dxz 78 0.384649 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877121D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.921124 1 O dxy 77 0.922399 3 O dxy
18 -0.503232 1 O dxx 25 -0.485989 1 O dxy
76 -0.484988 3 O dxx 83 -0.486400 3 O dxy
21 0.468100 1 O dyy 79 0.458392 3 O dyy
80 0.411274 3 O dyz 22 0.391828 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905826D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.539835 4 O dxz 113 -0.916644 4 O dxz
109 -0.881043 4 O dyz 221 0.735446 8 H s
130 0.728453 5 C s 142 0.616025 5 C dxz
108 0.482033 4 O dyy 126 -0.452557 5 C s
128 -0.446189 5 C py 101 -0.423433 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037673D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.142278 1 O dyz 80 -1.140941 3 O dyz
28 -0.752380 1 O dyz 86 0.751909 3 O dyz
78 -0.407280 3 O dxz 19 -0.396579 1 O dxy
20 0.386542 1 O dxz 81 -0.362057 3 O dzz
23 0.359813 1 O dzz 77 0.350583 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074837D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033496 4 O dxz 108 -0.974542 4 O dyy
113 -0.725050 4 O dxz 114 0.684637 4 O dyy
105 0.519888 4 O dxx 110 0.455225 4 O dzz
111 -0.363456 4 O dxx 142 -0.337621 5 C dxz
143 0.335774 5 C dyy 116 -0.322070 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.077781D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.165383 2 C dzz 35 1.487126 2 C s
68 -1.478976 3 O s 10 -1.468174 1 O s
78 -1.197095 3 O dxz 20 1.170281 1 O dxz
84 0.901850 3 O dxz 55 -0.793689 2 C dxz
26 -0.771956 1 O dxz 13 -0.742561 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.218677D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.500642 4 O dyz 97 -1.359699 4 O s
115 -1.240298 4 O dyz 140 0.850321 5 C dxx
100 -0.749102 4 O pz 144 -0.751061 5 C dyz
111 0.733665 4 O dxx 105 -0.708307 4 O dxx
130 0.609901 5 C s 99 -0.571610 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295545D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.334646 1 O s 68 -4.339351 3 O s
42 3.785936 2 C pz 38 2.648213 2 C pz
14 2.125225 1 O s 72 -2.109422 3 O s
71 1.916808 3 O pz 13 1.907044 1 O pz
40 -0.853129 2 C px 87 -0.847018 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312382D+00
MO Center= 3.0D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.854334 4 O s 145 -1.729378 5 C dzz
126 1.697906 5 C s 106 -1.637162 4 O dxy
143 -1.581770 5 C dyy 112 1.428093 4 O dxy
98 1.357077 4 O px 221 1.287144 8 H s
144 -1.278582 5 C dyz 99 1.205822 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359114D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.579855 2 C dyz 80 -1.134915 3 O dyz
86 1.116857 3 O dyz 22 -1.110236 1 O dyz
28 1.089067 1 O dyz 55 0.705345 2 C dxz
70 -0.675211 3 O py 12 0.656540 1 O py
20 -0.554476 1 O dxz 54 -0.551718 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367758D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.647932 2 C dxz 78 -1.241807 3 O dxz
84 1.244558 3 O dxz 20 -1.130954 1 O dxz
26 1.112020 1 O dxz 57 -0.951228 2 C dyz
22 0.778826 1 O dyz 28 -0.776659 1 O dyz
69 -0.748893 3 O px 11 0.651545 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485758D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.075134 2 C s 35 1.883330 2 C s
68 1.566077 3 O s 10 1.508567 1 O s
50 -1.351435 2 C dyy 47 -1.343892 2 C dxx
53 -1.046415 2 C dxx 56 -1.049669 2 C dyy
9 -0.714473 1 O pz 67 0.697291 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.918787D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.817748 5 C s 122 6.370723 5 C s
134 -3.110501 5 C dxx 137 -3.120196 5 C dyy
139 -3.094230 5 C dzz 140 -2.590905 5 C dxx
143 -2.519600 5 C dyy 145 -2.492918 5 C dzz
118 -1.762011 5 C s 130 -1.426912 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076886D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.516797 2 C s 35 4.930801 2 C s
58 -3.847692 2 C dzz 52 -3.195641 2 C dzz
53 -2.999841 2 C dxx 56 -2.999811 2 C dyy
47 -2.950481 2 C dxx 50 -2.944991 2 C dyy
31 -1.693240 2 C s 14 -1.604039 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446089D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935142 7 Cl s 188 4.803986 7 Cl s
185 -3.136120 7 Cl s 208 -2.604088 7 Cl dxx
211 -2.601220 7 Cl dyy 213 -2.602189 7 Cl dzz
217 -1.969280 7 Cl dyy 219 -1.965873 7 Cl dzz
214 -1.954483 7 Cl dxx 204 -1.521849 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458470D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961914 6 Cl s 151 4.616744 6 Cl s
148 -3.135909 6 Cl s 171 -2.598044 6 Cl dxx
174 -2.596126 6 Cl dyy 176 -2.596296 6 Cl dzz
177 -1.936823 6 Cl dxx 180 -1.941213 6 Cl dyy
182 -1.941156 6 Cl dzz 149 1.350476 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775755D+01
MO Center= 5.5D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.434055 4 O s 97 5.799847 4 O s
105 -3.161532 4 O dxx 108 -3.159650 4 O dyy
110 -3.164317 4 O dzz 111 -2.536228 4 O dxx
116 -2.535346 4 O dzz 114 -2.517640 4 O dyy
101 -1.912788 4 O s 89 -1.900601 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778549D+01
MO Center= -2.4D+00, 1.2D+00, 9.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.518756 3 O s 6 5.242948 1 O s
68 3.833916 3 O s 10 3.430234 1 O s
76 -2.312782 3 O dxx 79 -2.312881 3 O dyy
93 -2.299889 4 O s 81 -2.282909 3 O dzz
18 -2.186146 1 O dxx 21 -2.184969 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.790005D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.763456 1 O s 68 -6.594394 3 O s
6 5.229779 1 O s 64 -4.997717 3 O s
42 3.069070 2 C pz 23 -2.412227 1 O dzz
18 -2.388149 1 O dxx 21 -2.388591 1 O dyy
81 2.315047 3 O dzz 76 2.290345 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593750D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369112 7 Cl py 190 2.345748 7 Cl py
194 -2.005239 7 Cl pz 191 -1.985467 7 Cl pz
196 -1.664317 7 Cl py 192 -1.481193 7 Cl px
189 -1.466585 7 Cl px 197 1.408730 7 Cl pz
195 1.040535 7 Cl px 199 0.864660 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605211D+01
MO Center= 9.6D-01, -8.9D-03, 5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.491606 6 Cl py 153 2.466746 6 Cl py
159 -1.748806 6 Cl py 194 1.352458 7 Cl pz
191 1.340545 7 Cl pz 193 1.295213 7 Cl py
190 1.283781 7 Cl py 155 1.168245 6 Cl px
152 1.156637 6 Cl px 197 -0.958721 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611011D+01
MO Center= 1.9D+00, -4.8D-01, -7.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.007162 7 Cl pz 191 1.990474 7 Cl pz
193 1.973043 7 Cl py 190 1.956635 7 Cl py
156 -1.618679 6 Cl py 153 -1.603376 6 Cl py
197 -1.428140 7 Cl pz 196 -1.403697 7 Cl py
159 1.140978 6 Cl py 157 1.033673 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620709D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.796755 6 Cl px 152 2.772777 6 Cl px
158 -1.985937 6 Cl px 157 1.937575 6 Cl pz
154 1.920944 6 Cl pz 160 -1.374824 6 Cl pz
161 1.075220 6 Cl px 223 -0.875555 8 H s
163 0.732182 6 Cl pz 130 0.725625 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651669D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.522356 6 Cl pz 154 2.507592 6 Cl pz
160 -1.828052 6 Cl pz 156 1.718705 6 Cl py
153 1.708664 6 Cl py 155 -1.619878 6 Cl px
152 -1.610393 6 Cl px 159 -1.246073 6 Cl py
158 1.174649 6 Cl px 163 1.023599 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689627D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118391 7 Cl px 192 3.121418 7 Cl px
195 -2.366192 7 Cl px 198 1.554574 7 Cl px
191 -1.399945 7 Cl pz 194 -1.401300 7 Cl pz
197 1.062267 7 Cl pz 190 0.764301 7 Cl py
193 0.765040 7 Cl py 200 -0.698253 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512152D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.820994 5 C s 122 5.444881 5 C s
118 -4.496450 5 C s 140 -3.123035 5 C dxx
145 -2.932187 5 C dzz 143 -2.880196 5 C dyy
134 -2.721617 5 C dxx 139 -2.731637 5 C dzz
137 -2.698623 5 C dyy 117 2.533828 5 C s
Vector 224 Occ=0.000000D+00 E= 3.546007D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.033402 2 C s 35 5.338419 2 C s
31 -4.531132 2 C s 53 -3.337275 2 C dxx
56 -3.350493 2 C dyy 47 -2.805778 2 C dxx
50 -2.804983 2 C dyy 58 -2.598246 2 C dzz
52 -2.561012 2 C dzz 30 2.542301 2 C s
Vector 225 Occ=0.000000D+00 E= 6.690923D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892352 4 O s 93 5.245076 4 O s
89 -4.254462 4 O s 88 2.669038 4 O s
111 -2.347736 4 O dxx 114 -2.333710 4 O dyy
116 -2.341945 4 O dzz 105 -2.291186 4 O dxx
108 -2.290343 4 O dyy 110 -2.293437 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709854D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.917804 3 O s 6 3.776259 1 O s
68 3.752840 3 O s 10 3.441137 1 O s
60 -3.085412 3 O s 2 -2.955093 1 O s
59 1.930253 3 O s 1 1.848704 1 O s
76 -1.676136 3 O dxx 79 -1.675943 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762789D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.917075 1 O s 68 -6.762797 3 O s
6 3.508060 1 O s 64 -3.359287 3 O s
42 3.319612 2 C pz 2 -3.152198 1 O s
60 3.033674 3 O s 24 -2.016048 1 O dxx
27 -2.016991 1 O dyy 1 1.960148 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212373D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976084 7 Cl s 185 -1.762933 7 Cl s
183 -1.553055 7 Cl s 187 1.105012 7 Cl s
188 1.079717 7 Cl s 186 0.782112 7 Cl s
208 -0.616643 7 Cl dxx 211 -0.616065 7 Cl dyy
213 -0.616265 7 Cl dzz 217 -0.438285 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213614D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976028 6 Cl s 148 -1.762613 6 Cl s
146 -1.553043 6 Cl s 150 1.111357 6 Cl s
151 1.040394 6 Cl s 149 0.782644 6 Cl s
171 -0.615595 6 Cl dxx 174 -0.615199 6 Cl dyy
176 -0.615218 6 Cl dzz 177 -0.431779 6 Cl dxx
center of mass
--------------
x = 0.02734258 y = 0.00183626 z = -0.00157148
moments of inertia (a.u.)
------------------
2108.106328776004 1021.562749315178 1174.466249876103
1021.562749315178 3362.783836313981 -782.083984946511
1174.466249876103 -782.083984946511 2906.297043369070
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.813521 -0.419362 -0.419362 0.025203
1 0 1 0 0.025991 0.015294 0.015294 -0.004598
1 0 0 1 -1.171871 -0.588468 -0.588468 0.005065
2 2 0 0 -51.335190 -540.203040 -540.203040 1029.070891
2 1 1 0 2.634760 255.261339 255.261339 -507.887918
2 1 0 1 5.056994 292.295469 292.295469 -579.533944
2 0 2 0 -46.975786 -229.588572 -229.588572 412.201357
2 0 1 1 -5.491903 -196.524206 -196.524206 387.556509
2 0 0 2 -57.315812 -344.237834 -344.237834 631.159856
Line search:
step= 1.00 grad=-3.8D-06 hess= 5.0D-06 energy= -1223.187699 mode=accept
new step= 1.00 predicted energy= -1223.187699
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43684533 1.78834149 0.04244898
2 C 6.0000 -2.62374191 1.53085821 1.16018857
3 O 8.0000 -2.93789251 1.32805666 2.25998685
4 O 8.0000 0.32558750 -2.12345237 -1.61321579
5 C 6.0000 0.98363410 -1.29363532 -1.10913976
6 Cl 17.0000 0.22796701 0.35951786 1.53794655
7 Cl 17.0000 2.68020777 -0.87237416 -1.86832452
8 H 1.0000 0.80821494 -0.65077946 -0.20094751
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4219166812
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0252025154 -0.0045977947 0.0050648664
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 306.3
Time prior to 1st pass: 306.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876998451 -1.56D+03 3.51D-06 4.12D-07 311.9
d= 0,ls=0.0,diis 2 -1223.1876996686 1.77D-07 2.29D-06 2.37D-06 317.3
Total DFT energy = -1223.187699668588
One electron energy = -2373.935369436483
Coulomb energy = 903.917515222428
Exchange-Corr. energy = -93.591762135753
Nuclear repulsion energy = 340.421916681220
Numeric. integr. density = 72.000003831795
Total iterative time = 11.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014154D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907585D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552482 3 O s 60 0.463246 3 O s
68 0.039894 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907542D+01
MO Center= -2.4D+00, 1.8D+00, 4.4D-02, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552482 1 O s 2 0.463247 1 O s
10 0.039258 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905591D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463493 4 O s
97 0.033121 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023274D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453203 2 C s
39 0.087987 2 C s 35 0.031639 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019020D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565116 5 C s 118 0.453583 5 C s
126 0.069182 5 C s 122 0.029472 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329494D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199903D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.092078D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095312 7 Cl px 191 -0.504632 7 Cl pz
192 0.296164 7 Cl px 190 0.259409 7 Cl py
194 -0.136449 7 Cl pz 193 0.070142 7 Cl py
195 0.046950 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085761D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855931 7 Cl py 191 -0.712626 7 Cl pz
189 -0.531036 7 Cl px 193 0.231383 7 Cl py
194 -0.192643 7 Cl pz 192 -0.143554 7 Cl px
196 0.036286 7 Cl py 197 -0.030211 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084486D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871733 7 Cl pz 190 0.850052 7 Cl py
194 0.235648 7 Cl pz 193 0.229787 7 Cl py
189 0.200298 7 Cl px 192 0.054145 7 Cl px
197 0.036848 7 Cl pz 196 0.035930 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958477D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.823896 6 Cl pz 153 0.716240 6 Cl py
152 -0.574822 6 Cl px 157 0.222738 6 Cl pz
156 0.193633 6 Cl py 155 -0.155403 6 Cl px
160 0.035044 6 Cl pz 159 0.030466 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957912D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.921969 6 Cl px 154 0.799882 6 Cl pz
155 0.249246 6 Cl px 157 0.216240 6 Cl pz
153 -0.180186 6 Cl py 156 -0.048712 6 Cl py
158 0.039173 6 Cl px 160 0.033989 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957576D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988350 6 Cl py 152 0.584683 6 Cl px
154 -0.451282 6 Cl pz 156 0.267187 6 Cl py
155 0.158061 6 Cl px 157 -0.121998 6 Cl pz
159 0.041975 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032161D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.332725 3 O s 6 0.326386 1 O s
35 0.317914 2 C s 39 0.181472 2 C s
68 0.148784 3 O s 10 0.143946 1 O s
31 -0.126618 2 C s 60 -0.114618 3 O s
2 -0.112414 1 O s 30 -0.087280 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917976D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.370953 1 O s 64 -0.365164 3 O s
10 0.239504 1 O s 68 -0.236835 3 O s
34 -0.160571 2 C pz 38 -0.151788 2 C pz
2 -0.126062 1 O s 60 0.124073 3 O s
9 0.092443 1 O pz 67 0.089735 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.891214D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494203 4 O s 97 0.280431 4 O s
122 0.222920 5 C s 89 -0.167157 4 O s
88 -0.108742 4 O s 126 0.102682 5 C s
118 -0.096030 5 C s 95 0.085267 4 O py
124 -0.079452 5 C py 120 -0.071936 5 C py
Vector 19 Occ=2.000000D+00 E=-6.957990D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671788 7 Cl s 186 -0.376370 7 Cl s
188 0.267454 7 Cl s 185 -0.209028 7 Cl s
122 0.121480 5 C s 184 0.102264 7 Cl s
93 -0.094939 4 O s 214 0.077150 7 Cl dxx
123 0.074521 5 C px 204 0.070364 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.473710D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669141 6 Cl s 149 -0.388878 6 Cl s
151 0.345036 6 Cl s 148 -0.217280 6 Cl s
147 0.106210 6 Cl s 167 0.080988 6 Cl s
122 0.078208 5 C s 223 -0.067112 8 H s
130 0.060416 5 C s 182 0.057453 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.782583D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435961 5 C s 97 -0.242219 4 O s
93 -0.226907 4 O s 187 -0.205020 7 Cl s
126 0.159241 5 C s 150 -0.152432 6 Cl s
188 -0.142277 7 Cl s 221 0.142981 8 H s
118 -0.134091 5 C s 220 0.120755 8 H s
Vector 22 Occ=2.000000D+00 E=-4.367103D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414436 2 C s 68 -0.320010 3 O s
10 -0.317322 1 O s 64 -0.260017 3 O s
6 -0.257146 1 O s 9 0.200401 1 O pz
67 -0.200486 3 O pz 5 0.150618 1 O pz
63 -0.150552 3 O pz 39 0.140020 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951440D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253876 1 O pz 67 0.243530 3 O pz
10 -0.218247 1 O s 68 0.212299 3 O s
38 -0.202669 2 C pz 6 -0.190126 1 O s
64 0.186057 3 O s 5 0.180955 1 O pz
63 0.173616 3 O pz 13 0.163777 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.866045D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237712 2 C py 66 0.217068 3 O py
8 0.215803 1 O py 70 0.171374 3 O py
12 0.170020 1 O py 33 0.169187 2 C py
62 0.147195 3 O py 4 0.146326 1 O py
41 0.117428 2 C py 36 0.088151 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833475D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237044 2 C px 7 0.220349 1 O px
65 0.212800 3 O px 11 0.175558 1 O px
32 0.169156 2 C px 69 0.163672 3 O px
3 0.149301 1 O px 61 0.144837 3 O px
40 0.111909 2 C px 37 -0.098099 2 C py
Vector 26 Occ=2.000000D+00 E=-3.768801D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252061 4 O px 97 -0.225180 4 O s
125 -0.198799 5 C pz 90 0.177581 4 O px
93 -0.174142 4 O s 98 0.174619 4 O px
95 0.162001 4 O py 124 -0.151651 5 C py
121 -0.140719 5 C pz 221 -0.134552 8 H s
Vector 27 Occ=2.000000D+00 E=-3.486365D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241551 7 Cl px 96 0.222941 4 O pz
123 -0.219120 5 C px 100 0.170874 4 O pz
95 0.168066 4 O py 189 -0.157122 7 Cl px
92 0.155706 4 O pz 119 -0.149652 5 C px
187 0.145698 7 Cl s 188 0.143951 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.221419D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236895 4 O py 96 -0.197993 4 O pz
99 0.192778 4 O py 124 0.168610 5 C py
100 -0.161593 4 O pz 91 0.160413 4 O py
94 -0.148347 4 O px 125 -0.139780 5 C pz
92 -0.134097 4 O pz 98 -0.121260 4 O px
Vector 29 Occ=2.000000D+00 E=-2.442140D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290266 1 O py 66 -0.289755 3 O py
12 0.238038 1 O py 70 -0.237825 3 O py
4 0.198504 1 O py 62 -0.198193 3 O py
7 0.104865 1 O px 65 -0.104753 3 O px
57 -0.092968 2 C dyz 11 0.085943 1 O px
Vector 30 Occ=2.000000D+00 E=-2.418335D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300519 1 O px 65 -0.284987 3 O px
11 0.244349 1 O px 69 -0.235445 3 O px
3 0.205753 1 O px 61 -0.194479 3 O px
66 0.124381 3 O py 8 -0.110984 1 O py
70 0.100767 3 O py 55 -0.097459 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.961490D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374785 7 Cl py 200 -0.309898 7 Cl pz
202 0.248419 7 Cl py 198 -0.233075 7 Cl px
190 -0.231411 7 Cl py 203 -0.205473 7 Cl pz
191 0.191317 7 Cl pz 196 0.173293 7 Cl py
201 -0.154156 7 Cl px 189 0.143944 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.921028D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.405372 7 Cl pz 199 0.273163 7 Cl py
203 0.265171 7 Cl pz 191 -0.253341 7 Cl pz
197 0.191271 7 Cl pz 202 0.188093 7 Cl py
190 -0.169083 7 Cl py 196 0.127406 7 Cl py
96 0.114348 4 O pz 198 -0.097610 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842129D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.295077 7 Cl px 199 0.275042 7 Cl py
94 0.221355 4 O px 98 0.208945 4 O px
96 -0.198055 4 O pz 189 -0.186632 7 Cl px
201 0.180750 7 Cl px 100 -0.179606 4 O pz
202 0.177953 7 Cl py 190 -0.171459 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.868349D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.407949 6 Cl px 164 0.321760 6 Cl px
162 -0.288590 6 Cl py 152 -0.258994 6 Cl px
165 -0.224653 6 Cl py 130 -0.207718 5 C s
158 0.193746 6 Cl px 153 0.182878 6 Cl py
223 0.179110 8 H s 159 -0.136722 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.626228D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.425626 6 Cl pz 166 0.321342 6 Cl pz
154 -0.268312 6 Cl pz 161 0.252972 6 Cl px
160 0.200447 6 Cl pz 164 0.193340 6 Cl px
152 -0.160387 6 Cl px 162 0.155472 6 Cl py
126 0.121932 5 C s 158 0.120017 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.451669D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407334 6 Cl py 165 0.304647 6 Cl py
163 -0.266998 6 Cl pz 153 -0.257112 6 Cl py
161 0.205969 6 Cl px 166 -0.198027 6 Cl pz
159 0.192241 6 Cl py 154 0.168222 6 Cl pz
164 0.155457 6 Cl px 152 -0.130014 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.412524D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.389828 5 C py 129 -0.317137 5 C pz
124 0.250881 5 C py 127 -0.236170 5 C px
99 -0.211918 4 O py 125 -0.208861 5 C pz
103 -0.207106 4 O py 132 0.206080 5 C py
95 -0.188745 4 O py 133 -0.188027 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025281D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.989266 2 C s 39 1.917908 2 C s
223 1.509644 8 H s 72 -1.309807 3 O s
14 -1.124650 1 O s 130 -1.076766 5 C s
44 -0.574974 2 C px 35 -0.385125 2 C s
75 0.374801 3 O pz 17 -0.330230 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.127047D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.446622 7 Cl s 223 -2.177257 8 H s
205 -1.439272 7 Cl px 130 -1.368393 5 C s
131 -1.149403 5 C px 133 1.050751 5 C pz
207 0.691847 7 Cl pz 126 -0.624329 5 C s
167 0.557362 6 Cl s 101 0.378529 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301314D-01
MO Center= 9.8D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.504899 8 H s 130 -3.090137 5 C s
133 -1.662641 5 C pz 167 -1.275377 6 Cl s
132 -1.175337 5 C py 101 -0.998661 4 O s
222 0.683066 8 H s 43 -0.667353 2 C s
204 -0.593038 7 Cl s 39 -0.570278 2 C s
Vector 41 Occ=0.000000D+00 E= 1.554047D-01
MO Center= -1.4D+00, 6.0D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.250842 5 C s 101 1.137465 4 O s
223 1.027835 8 H s 204 -0.914054 7 Cl s
46 0.908677 2 C pz 14 0.846101 1 O s
72 -0.822706 3 O s 131 0.802532 5 C px
205 0.736824 7 Cl px 45 0.581306 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571453D-01
MO Center= -2.3D+00, 1.4D+00, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.361265 1 O s 72 -2.028707 3 O s
46 1.784516 2 C pz 223 1.233544 8 H s
130 -1.116897 5 C s 42 1.014679 2 C pz
45 -0.847021 2 C py 41 -0.596853 2 C py
167 -0.581197 6 Cl s 101 0.446436 4 O s
Vector 43 Occ=0.000000D+00 E= 1.593492D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.488400 3 O s 14 -0.941831 1 O s
44 0.928466 2 C px 46 -0.915542 2 C pz
40 0.708715 2 C px 223 -0.545825 8 H s
42 -0.497866 2 C pz 15 -0.384889 1 O px
39 -0.385511 2 C s 36 0.349289 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608766D-01
MO Center= -8.0D-01, 1.6D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.732854 5 C s 101 -1.481570 4 O s
204 1.413438 7 Cl s 131 -1.330089 5 C px
14 1.102539 1 O s 72 -0.969648 3 O s
46 0.922292 2 C pz 205 -0.861257 7 Cl px
132 -0.790979 5 C py 130 -0.718260 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674897D-01
MO Center= 3.8D-01, 1.6D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.849729 5 C s 223 -4.173954 8 H s
167 1.962408 6 Cl s 101 -1.405710 4 O s
204 -1.131548 7 Cl s 170 -1.032755 6 Cl pz
44 -1.015891 2 C px 205 0.613222 7 Cl px
131 0.593439 5 C px 43 -0.498735 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744935D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.432473 4 O s 126 -1.327592 5 C s
45 -1.172311 2 C py 132 0.721533 5 C py
46 -0.512462 2 C pz 205 0.469874 7 Cl px
167 -0.454444 6 Cl s 133 0.415998 5 C pz
207 -0.391570 7 Cl pz 170 0.378832 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788447D-01
MO Center= 1.3D+00, -4.7D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.905351 8 H s 130 1.784708 5 C s
72 -1.259466 3 O s 43 1.064649 2 C s
46 0.926552 2 C pz 39 0.872237 2 C s
101 -0.736726 4 O s 44 0.699495 2 C px
207 -0.690389 7 Cl pz 206 0.670195 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.966833D-01
MO Center= 7.7D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.508591 8 H s 130 2.470380 5 C s
43 1.893126 2 C s 44 1.598456 2 C px
206 -1.431643 7 Cl py 132 1.419202 5 C py
133 0.997192 5 C pz 167 -0.967412 6 Cl s
14 -0.854013 1 O s 207 -0.726345 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.059863D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.155471 8 H s 130 -4.135579 5 C s
131 1.414764 5 C px 43 -1.332720 2 C s
205 -1.334318 7 Cl px 101 1.269787 4 O s
207 -1.272334 7 Cl pz 167 -1.010132 6 Cl s
170 0.922765 6 Cl pz 44 -0.872213 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132736D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.730866 5 C pz 204 1.187034 7 Cl s
39 -1.032720 2 C s 207 -1.033366 7 Cl pz
131 -0.893939 5 C px 223 -0.821093 8 H s
206 0.816116 7 Cl py 132 -0.805326 5 C py
72 0.615044 3 O s 188 0.515490 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252641D-01
MO Center= 1.2D-01, 1.3D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.603167 5 C px 170 -1.211060 6 Cl pz
130 1.163127 5 C s 44 1.056281 2 C px
204 -0.986395 7 Cl s 43 0.810219 2 C s
223 -0.779943 8 H s 126 -0.709216 5 C s
45 -0.571918 2 C py 101 0.570630 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316794D-01
MO Center= 2.0D-01, 3.9D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.080380 5 C s 204 -2.355482 7 Cl s
39 2.209263 2 C s 132 1.511444 5 C py
169 -1.116108 6 Cl py 205 1.084426 7 Cl px
222 -1.035055 8 H s 223 -0.994670 8 H s
168 -0.915535 6 Cl px 72 -0.834328 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473670D-01
MO Center= -2.0D-02, -4.6D-01, 3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.212687 5 C s 204 -6.560258 7 Cl s
223 -3.476302 8 H s 131 3.207673 5 C px
133 -2.363306 5 C pz 205 1.861081 7 Cl px
206 1.631761 7 Cl py 167 1.235062 6 Cl s
188 1.144317 7 Cl s 169 -1.019081 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483937D-01
MO Center= -1.3D+00, 7.4D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.257702 2 C s 130 3.604951 5 C s
204 -3.176854 7 Cl s 14 -2.899129 1 O s
72 -2.813900 3 O s 43 1.988030 2 C s
131 1.649674 5 C px 35 -1.623042 2 C s
75 1.483438 3 O pz 17 -1.288519 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524385D-01
MO Center= 2.6D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.778653 5 C s 223 -10.940231 8 H s
133 3.241590 5 C pz 39 -2.250771 2 C s
132 1.954999 5 C py 222 -1.928826 8 H s
167 1.753864 6 Cl s 14 1.351007 1 O s
126 -1.302958 5 C s 43 -1.043517 2 C s
Vector 56 Occ=0.000000D+00 E= 2.751960D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.714453 7 Cl s 130 -6.260301 5 C s
188 -3.257778 7 Cl s 205 -3.180290 7 Cl px
223 -3.104805 8 H s 131 -2.968595 5 C px
207 1.826759 7 Cl pz 133 1.502945 5 C pz
167 1.078220 6 Cl s 43 1.020512 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789550D-01
MO Center= -4.5D-01, 5.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.859344 2 C s 223 -5.814013 8 H s
130 3.649351 5 C s 168 3.092265 6 Cl px
72 -2.412860 3 O s 14 -2.324862 1 O s
167 -2.055551 6 Cl s 151 1.871017 6 Cl s
44 1.843286 2 C px 204 1.742288 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007671D-01
MO Center= -1.4D+00, 3.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.532780 7 Cl s 223 -4.479689 8 H s
39 2.947967 2 C s 126 2.224603 5 C s
133 2.177224 5 C pz 43 -2.103227 2 C s
131 -2.038357 5 C px 101 -1.827672 4 O s
205 -1.322658 7 Cl px 103 -1.308843 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014087D-01
MO Center= -1.3D-01, 5.3D-02, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.205881 8 H s 130 -9.230857 5 C s
167 -5.975625 6 Cl s 151 2.985068 6 Cl s
39 -2.289036 2 C s 170 1.981112 6 Cl pz
43 -1.757626 2 C s 222 1.747035 8 H s
168 -1.469007 6 Cl px 72 1.430361 3 O s
Vector 60 Occ=0.000000D+00 E= 3.181232D-01
MO Center= -3.1D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.580768 5 C s 223 -4.681988 8 H s
204 -4.020754 7 Cl s 126 3.970867 5 C s
101 -3.894397 4 O s 132 1.951189 5 C py
103 -1.754056 4 O py 102 -1.677269 4 O px
43 1.598229 2 C s 131 1.400354 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297727D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.087049 5 C s 204 -4.780308 7 Cl s
167 3.119413 6 Cl s 223 -3.077393 8 H s
131 2.353561 5 C px 151 -2.290244 6 Cl s
170 -1.853684 6 Cl pz 133 -1.541847 5 C pz
43 1.524280 2 C s 205 1.371860 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428225D-01
MO Center= -1.7D+00, 5.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.414817 1 O s 223 3.307144 8 H s
72 -2.368393 3 O s 17 2.314326 1 O pz
42 2.254063 2 C pz 75 2.168822 3 O pz
204 -2.133040 7 Cl s 68 -1.307476 3 O s
43 -1.296510 2 C s 131 1.288858 5 C px
Vector 63 Occ=0.000000D+00 E= 3.642544D-01
MO Center= -6.2D-01, -5.1D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.485120 5 C s 72 -2.998491 3 O s
42 1.889773 2 C pz 132 1.895520 5 C py
14 1.838371 1 O s 222 -1.819307 8 H s
103 -1.741586 4 O py 17 1.679966 1 O pz
75 1.507658 3 O pz 10 1.055670 1 O s
Vector 64 Occ=0.000000D+00 E= 3.668692D-01
MO Center= -5.6D-01, 1.5D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.687574 8 H s 126 -3.320833 5 C s
133 -2.445823 5 C pz 130 -2.254924 5 C s
17 1.746725 1 O pz 132 -1.614432 5 C py
75 1.527449 3 O pz 42 1.507465 2 C pz
14 1.458727 1 O s 72 -1.444976 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759018D-01
MO Center= -1.7D+00, 5.1D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.637970 3 O py 133 1.550832 5 C pz
45 -1.388902 2 C py 126 1.204928 5 C s
104 -1.188449 4 O pz 46 -1.157969 2 C pz
15 1.115085 1 O px 131 1.082560 5 C px
223 -1.005298 8 H s 101 0.978576 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777297D-01
MO Center= -1.6D+00, 4.8D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.941864 5 C s 223 -2.551041 8 H s
101 -1.917417 4 O s 73 -1.714544 3 O px
167 1.558732 6 Cl s 204 1.481215 7 Cl s
16 -1.298088 1 O py 44 1.207455 2 C px
130 1.194530 5 C s 102 -1.134610 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890710D-01
MO Center= -2.1D+00, 1.3D+00, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.374330 5 C s 204 -4.116077 7 Cl s
223 -3.914646 8 H s 39 -3.717774 2 C s
101 -2.186427 4 O s 167 2.138919 6 Cl s
126 1.741751 5 C s 44 1.699385 2 C px
133 -1.670074 5 C pz 131 1.624191 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930446D-01
MO Center= -7.8D-01, -3.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.096718 5 C s 223 -6.096646 8 H s
101 -5.493268 4 O s 72 -4.376852 3 O s
167 3.312869 6 Cl s 126 3.045221 5 C s
14 2.807629 1 O s 39 2.481810 2 C s
46 1.973930 2 C pz 222 -1.818229 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964448D-01
MO Center= -1.6D+00, 6.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.912042 1 O s 72 -4.776994 3 O s
223 4.730505 8 H s 130 -3.590336 5 C s
167 -3.441472 6 Cl s 42 2.848680 2 C pz
46 2.541091 2 C pz 101 2.443159 4 O s
39 -2.424686 2 C s 126 -2.098613 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325113D-01
MO Center= -5.0D-02, -1.4D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.545596 5 C px 204 -4.364002 7 Cl s
133 -3.355708 5 C pz 102 -2.261232 4 O px
72 -2.128159 3 O s 97 -2.083802 4 O s
223 2.042969 8 H s 104 1.740124 4 O pz
222 1.647324 8 H s 14 1.577253 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638396D-01
MO Center= -1.8D+00, 9.3D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.424160 2 C s 14 -5.990504 1 O s
72 -5.954017 3 O s 43 4.670456 2 C s
204 -3.392530 7 Cl s 130 3.021279 5 C s
101 2.018725 4 O s 131 2.021602 5 C px
223 -1.542911 8 H s 75 1.453945 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.702670D-01
MO Center= 9.2D-01, -1.2D+00, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.433510 5 C s 101 -7.796370 4 O s
130 3.764929 5 C s 223 -2.571298 8 H s
128 -2.323171 5 C py 204 2.285517 7 Cl s
39 2.234175 2 C s 103 -2.215539 4 O py
131 -2.163098 5 C px 133 1.962091 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.215407D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.857743 5 C s 201 2.710205 7 Cl px
130 -2.653234 5 C s 188 -2.418639 7 Cl s
101 1.775742 4 O s 223 1.717945 8 H s
203 -1.519933 7 Cl pz 205 -1.337100 7 Cl px
127 1.324297 5 C px 131 1.066521 5 C px
Vector 74 Occ=0.000000D+00 E= 5.401113D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.835132 2 C s 101 0.778323 4 O s
131 0.703935 5 C px 126 -0.624510 5 C s
204 -0.531941 7 Cl s 215 -0.530993 7 Cl dxy
202 -0.515946 7 Cl py 201 0.498379 7 Cl px
206 0.481891 7 Cl py 214 0.445764 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.675499D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.250356 8 H s 126 -3.195183 5 C s
151 -1.665592 6 Cl s 101 -1.641044 4 O s
122 1.503472 5 C s 128 -1.350842 5 C py
127 -1.119146 5 C px 97 -1.010138 4 O s
221 -1.000531 8 H s 143 0.850017 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.765397D-01
MO Center= 1.6D+00, -7.1D-01, -9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.354175 5 C s 39 -2.660658 2 C s
101 -2.403544 4 O s 130 -2.035296 5 C s
204 1.270128 7 Cl s 202 -1.191257 7 Cl py
127 -1.101828 5 C px 122 -0.987130 5 C s
132 -0.912835 5 C py 14 0.904977 1 O s
Vector 77 Occ=0.000000D+00 E= 5.850030D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302682 7 Cl py 203 -1.243613 7 Cl pz
201 -0.958508 7 Cl px 207 0.813763 7 Cl pz
206 -0.746340 7 Cl py 199 -0.670619 7 Cl py
200 0.621326 7 Cl pz 205 0.580254 7 Cl px
14 -0.467811 1 O s 198 0.438411 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.879729D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.707267 5 C py 222 -0.670319 8 H s
219 0.650654 7 Cl dzz 130 0.557578 5 C s
217 -0.550816 7 Cl dyy 206 -0.545877 7 Cl py
216 0.546648 7 Cl dxz 202 0.510209 7 Cl py
126 -0.468952 5 C s 39 0.446814 2 C s
Vector 79 Occ=0.000000D+00 E= 5.989225D-01
MO Center= 2.3D-01, 1.7D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.403275 2 C s 126 -4.353638 5 C s
130 3.527925 5 C s 151 2.262469 6 Cl s
35 -2.166566 2 C s 223 -2.067263 8 H s
72 -1.997485 3 O s 122 1.823783 5 C s
14 -1.760054 1 O s 132 1.298151 5 C py
Vector 80 Occ=0.000000D+00 E= 6.154152D-01
MO Center= 1.6D-01, -9.9D-02, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.039257 5 C s 223 -7.619519 8 H s
126 -6.216029 5 C s 39 -4.910987 2 C s
222 -2.600757 8 H s 122 2.526355 5 C s
133 2.226524 5 C pz 72 1.901409 3 O s
35 1.838817 2 C s 167 1.646161 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255025D-01
MO Center= 4.5D-01, 2.2D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.376695 5 C s 223 -1.735490 8 H s
204 -1.672372 7 Cl s 101 -1.463646 4 O s
166 1.239190 6 Cl pz 170 -0.933513 6 Cl pz
126 -0.893910 5 C s 165 0.840606 6 Cl py
203 -0.797970 7 Cl pz 169 -0.736034 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.337993D-01
MO Center= 1.4D+00, -7.3D-01, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.803224 5 C s 204 -3.649211 7 Cl s
126 3.303514 5 C s 101 -3.089020 4 O s
223 -3.104311 8 H s 188 2.212098 7 Cl s
39 1.711932 2 C s 43 1.582983 2 C s
131 1.451996 5 C px 14 -1.361136 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380497D-01
MO Center= 6.8D-01, -4.1D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.430883 5 C s 223 4.579879 8 H s
130 -3.010543 5 C s 122 -2.730034 5 C s
204 -2.300963 7 Cl s 188 1.957484 7 Cl s
133 -1.814229 5 C pz 43 -1.753508 2 C s
140 -1.500506 5 C dxx 143 -1.493207 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612439D-01
MO Center= -6.9D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.061266 5 C s 166 -1.605761 6 Cl pz
222 -1.592751 8 H s 72 1.530856 3 O s
188 1.470511 7 Cl s 41 1.456964 2 C py
223 -1.442346 8 H s 14 -1.122280 1 O s
129 0.859069 5 C pz 167 0.859205 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.725056D-01
MO Center= 8.9D-01, -1.2D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.824737 7 Cl s 204 -5.559741 7 Cl s
130 4.232712 5 C s 187 -2.140432 7 Cl s
39 -1.803517 2 C s 131 1.764255 5 C px
43 1.506822 2 C s 164 -1.495507 6 Cl px
168 1.432899 6 Cl px 205 1.427990 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880045D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.962376 2 C s 188 2.715002 7 Cl s
14 -2.439913 1 O s 204 -2.123587 7 Cl s
126 -1.949376 5 C s 35 -1.801424 2 C s
42 -1.379749 2 C pz 165 1.181430 6 Cl py
56 -1.083434 2 C dyy 130 0.955939 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958871D-01
MO Center= -1.2D-01, 2.8D-01, 6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.046934 2 C s 188 3.092044 7 Cl s
35 -3.020381 2 C s 223 3.034646 8 H s
204 -2.002764 7 Cl s 14 -1.864019 1 O s
53 -1.705750 2 C dxx 72 -1.667361 3 O s
56 -1.515434 2 C dyy 130 -1.491668 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034546D-01
MO Center= -9.9D-01, 9.0D-01, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.594933 2 C s 14 -3.034854 1 O s
35 -2.390141 2 C s 223 1.585336 8 H s
53 -1.457976 2 C dxx 41 1.280954 2 C py
58 -1.251222 2 C dzz 204 -1.206866 7 Cl s
17 -1.186460 1 O pz 130 -1.116535 5 C s
Vector 89 Occ=0.000000D+00 E= 7.049872D-01
MO Center= -9.7D-01, 5.4D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.361863 2 C s 126 -8.189973 5 C s
72 -4.137453 3 O s 35 -3.423113 2 C s
188 2.754777 7 Cl s 14 -2.613435 1 O s
122 2.446327 5 C s 222 2.348161 8 H s
43 2.246746 2 C s 130 2.082289 5 C s
Vector 90 Occ=0.000000D+00 E= 7.135891D-01
MO Center= -3.3D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.164843 2 C pz 72 -4.552460 3 O s
68 -3.371864 3 O s 14 3.353064 1 O s
39 3.054932 2 C s 10 2.978820 1 O s
130 2.513595 5 C s 151 -2.415424 6 Cl s
75 1.704122 3 O pz 223 -1.708899 8 H s
Vector 91 Occ=0.000000D+00 E= 7.253562D-01
MO Center= 1.8D-01, -4.0D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.086551 2 C s 126 8.894886 5 C s
188 -7.709019 7 Cl s 204 6.972181 7 Cl s
223 -3.862499 8 H s 72 -3.381855 3 O s
35 -3.173976 2 C s 122 -2.716351 5 C s
187 2.721896 7 Cl s 131 -2.276309 5 C px
Vector 92 Occ=0.000000D+00 E= 7.360934D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.262962 2 C s 35 -2.433406 2 C s
126 -2.028781 5 C s 130 2.027611 5 C s
58 -1.560957 2 C dzz 53 -1.459799 2 C dxx
223 -1.262765 8 H s 14 -1.223441 1 O s
40 1.204505 2 C px 151 -1.166346 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.539366D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.718421 8 H s 151 3.247542 6 Cl s
130 -2.463440 5 C s 126 2.408936 5 C s
167 -2.400947 6 Cl s 39 -2.298753 2 C s
188 1.366462 7 Cl s 14 1.351611 1 O s
150 -1.163578 6 Cl s 180 -0.878945 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.675488D-01
MO Center= -2.3D-01, 2.8D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.837687 6 Cl s 223 7.610058 8 H s
130 -6.973818 5 C s 167 -5.193799 6 Cl s
42 -4.680349 2 C pz 72 3.989910 3 O s
126 -3.637552 5 C s 68 2.942013 3 O s
150 -2.898297 6 Cl s 222 2.535900 8 H s
Vector 95 Occ=0.000000D+00 E= 7.837496D-01
MO Center= 5.5D-01, -5.0D-01, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.170803 2 C pz 14 4.683046 1 O s
222 -4.507367 8 H s 72 -3.149354 3 O s
68 -3.116908 3 O s 151 3.071275 6 Cl s
10 2.783926 1 O s 204 2.504436 7 Cl s
130 -2.134804 5 C s 39 -2.008124 2 C s
Vector 96 Occ=0.000000D+00 E= 7.849904D-01
MO Center= -9.0D-01, 4.3D-01, 5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 7.435376 2 C pz 14 6.794835 1 O s
223 5.377988 8 H s 72 -5.027278 3 O s
10 4.244061 1 O s 151 3.798446 6 Cl s
68 -3.759103 3 O s 167 -3.386514 6 Cl s
188 3.144791 7 Cl s 39 -3.051190 2 C s
Vector 97 Occ=0.000000D+00 E= 8.183980D-01
MO Center= 2.6D-01, -6.6D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.749371 5 C s 101 -4.497276 4 O s
130 4.361979 5 C s 222 -3.783296 8 H s
223 -3.547655 8 H s 127 -3.164162 5 C px
42 -3.000961 2 C pz 14 -2.500866 1 O s
72 2.246907 3 O s 97 -2.193897 4 O s
Vector 98 Occ=0.000000D+00 E= 8.563776D-01
MO Center= 1.7D+00, -7.8D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.981226 7 Cl s 130 3.579566 5 C s
204 -2.504995 7 Cl s 151 -2.342022 6 Cl s
187 -2.010705 7 Cl s 97 1.820454 4 O s
223 -1.533134 8 H s 217 -1.387592 7 Cl dyy
201 -1.303456 7 Cl px 205 1.238115 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.584365D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.047569 5 C s 10 0.823896 1 O s
42 0.765996 2 C pz 129 -0.746621 5 C pz
223 -0.748707 8 H s 128 0.731793 5 C py
72 -0.690421 3 O s 143 -0.613540 5 C dyy
127 -0.528070 5 C px 142 0.498405 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.767342D-01
MO Center= 1.2D+00, -7.3D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.957060 4 O s 129 2.855647 5 C pz
128 2.733696 5 C py 188 -2.618968 7 Cl s
151 -2.485618 6 Cl s 130 -2.439265 5 C s
126 -2.380183 5 C s 204 2.214253 7 Cl s
221 -1.894048 8 H s 97 1.169547 4 O s
Vector 101 Occ=0.000000D+00 E= 9.661253D-01
MO Center= -2.1D+00, 1.2D+00, 9.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.116927 2 C pz 72 -3.901241 3 O s
14 3.392155 1 O s 68 -2.721273 3 O s
222 2.646283 8 H s 71 1.895199 3 O pz
129 -1.587098 5 C pz 188 -1.574721 7 Cl s
10 1.338104 1 O s 38 1.243788 2 C pz
Vector 102 Occ=0.000000D+00 E= 9.674460D-01
MO Center= -9.5D-01, 7.8D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.777848 1 O s 222 -3.090754 8 H s
14 2.274927 1 O s 42 2.206800 2 C pz
13 2.106270 1 O pz 188 2.075074 7 Cl s
35 -1.929001 2 C s 58 -1.906400 2 C dzz
129 1.843166 5 C pz 68 1.489887 3 O s
Vector 103 Occ=0.000000D+00 E= 9.736910D-01
MO Center= 4.0D-01, -1.2D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.340478 8 H s 151 6.267549 6 Cl s
129 3.571778 5 C pz 188 3.296540 7 Cl s
68 -3.170454 3 O s 128 2.710502 5 C py
101 2.665497 4 O s 150 -2.447597 6 Cl s
126 2.258396 5 C s 58 1.954374 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.979176D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.873068 5 C dxy 142 -0.836175 5 C dxz
140 -0.722878 5 C dxx 144 -0.695167 5 C dyz
215 0.556431 7 Cl dxy 143 0.544031 5 C dyy
99 0.435910 4 O py 218 -0.427827 7 Cl dyz
202 -0.407603 7 Cl py 214 -0.400068 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030723D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.365364 2 C s 10 -5.601456 1 O s
68 -5.594136 3 O s 58 4.486950 2 C dzz
13 -3.958992 1 O pz 71 3.852254 3 O pz
72 -2.935224 3 O s 35 2.890732 2 C s
14 -2.650640 1 O s 151 -2.157401 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065866D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.162786 2 C dyz 12 1.434901 1 O py
70 -1.400109 3 O py 55 0.957899 2 C dxz
54 -0.770184 2 C dxy 126 0.773848 5 C s
11 0.742897 1 O px 58 0.739386 2 C dzz
69 -0.708777 3 O px 204 -0.642859 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099746D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.631973 2 C pz 72 -2.339155 3 O s
55 -2.213146 2 C dxz 14 2.087894 1 O s
11 -1.586579 1 O px 97 -1.548653 4 O s
57 1.305611 2 C dyz 222 1.234586 8 H s
69 1.166516 3 O px 68 -1.135542 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129210D+00
MO Center= -1.6D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.958466 4 O s 126 -5.235035 5 C s
128 3.326261 5 C py 130 -3.262782 5 C s
127 2.736723 5 C px 99 2.657159 4 O py
129 1.949236 5 C pz 223 1.889544 8 H s
97 1.771849 4 O s 98 1.763339 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136551D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.328100 3 O s 10 5.096502 1 O s
14 -3.667128 1 O s 43 2.696633 2 C s
97 -2.649845 4 O s 72 -2.453848 3 O s
222 1.949888 8 H s 6 -1.648145 1 O s
64 -1.507276 3 O s 35 -1.414778 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141629D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.629219 3 O s 10 2.402005 1 O s
101 2.123538 4 O s 72 -2.076919 3 O s
43 1.250281 2 C s 128 1.251366 5 C py
97 0.982681 4 O s 222 -0.961906 8 H s
127 0.951228 5 C px 64 -0.849569 3 O s
Vector 111 Occ=0.000000D+00 E= 1.146242D+00
MO Center= -2.8D-01, -5.1D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.521191 4 O s 126 5.303067 5 C s
222 -5.177521 8 H s 130 4.546737 5 C s
223 -3.915730 8 H s 151 2.893537 6 Cl s
129 2.529671 5 C pz 101 -2.372587 4 O s
128 2.359264 5 C py 10 2.177324 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166327D+00
MO Center= -7.7D-01, -2.3D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.849084 5 C s 130 -2.308025 5 C s
188 -2.201232 7 Cl s 97 -1.881162 4 O s
10 -1.725772 1 O s 223 1.718985 8 H s
14 1.650209 1 O s 98 -1.450183 4 O px
72 -1.153325 3 O s 222 1.027191 8 H s
Vector 113 Occ=0.000000D+00 E= 1.171288D+00
MO Center= 2.8D-01, -3.6D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.205373 5 C s 188 -6.647451 7 Cl s
222 -3.258941 8 H s 130 -3.215639 5 C s
127 2.721775 5 C px 128 2.721972 5 C py
122 -2.451773 5 C s 97 2.257665 4 O s
187 2.262574 7 Cl s 151 2.233668 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182767D+00
MO Center= -3.7D-01, -8.0D-01, -7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.499222 5 C s 223 -2.684463 8 H s
10 2.568095 1 O s 99 1.548512 4 O py
188 1.547315 7 Cl s 97 1.489137 4 O s
14 -1.295575 1 O s 43 1.281252 2 C s
103 -1.011225 4 O py 222 -0.973593 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227843D+00
MO Center= -8.0D-01, -7.0D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.715476 7 Cl s 131 -1.971874 5 C px
133 1.743230 5 C pz 151 1.735723 6 Cl s
221 -1.607488 8 H s 144 1.533088 5 C dyz
98 -1.490407 4 O px 68 1.425577 3 O s
14 1.314571 1 O s 104 -1.293658 4 O pz
Vector 116 Occ=0.000000D+00 E= 1.232770D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.507703 5 C s 12 -1.285334 1 O py
70 -1.275997 3 O py 74 1.029387 3 O py
16 1.020544 1 O py 45 -1.011930 2 C py
97 1.002551 4 O s 204 -0.861721 7 Cl s
223 -0.772508 8 H s 69 -0.670852 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238093D+00
MO Center= -1.6D+00, 2.9D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.470595 1 O s 68 -2.263903 3 O s
14 -2.171715 1 O s 72 2.058219 3 O s
126 -1.702940 5 C s 204 1.579864 7 Cl s
46 -1.415147 2 C pz 131 -1.420597 5 C px
133 1.271132 5 C pz 98 -1.149273 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250498D+00
MO Center= 5.3D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.918971 5 C px 223 -0.911843 8 H s
98 0.902216 4 O px 145 -0.882544 5 C dzz
130 0.850824 5 C s 228 -0.755374 8 H py
68 0.729208 3 O s 102 -0.713184 4 O px
142 -0.653895 5 C dxz 167 0.647006 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286934D+00
MO Center= -1.7D+00, 8.1D-01, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.255430 5 C s 97 4.939184 4 O s
130 2.782838 5 C s 39 2.569322 2 C s
72 -2.334420 3 O s 14 -2.215945 1 O s
43 2.151834 2 C s 10 2.105738 1 O s
68 1.898384 3 O s 204 -1.735653 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297715D+00
MO Center= 9.4D-02, -9.1D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.872718 4 O s 126 -8.008083 5 C s
128 3.448048 5 C py 127 2.510340 5 C px
129 2.232872 5 C pz 93 -2.141147 4 O s
151 -1.846816 6 Cl s 99 1.647010 4 O py
223 -1.595046 8 H s 14 1.440162 1 O s
Vector 121 Occ=0.000000D+00 E= 1.421672D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.357689 5 C s 129 -3.624449 5 C pz
222 3.252647 8 H s 151 -3.208284 6 Cl s
221 2.854401 8 H s 188 -2.566298 7 Cl s
145 -2.249487 5 C dzz 101 -2.232015 4 O s
128 -2.173014 5 C py 144 -1.624476 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511321D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.255362 2 C pz 10 14.882711 1 O s
68 -14.760563 3 O s 72 -7.292870 3 O s
14 7.021538 1 O s 13 4.148771 1 O pz
71 3.948146 3 O pz 40 -3.432951 2 C px
41 -3.167444 2 C py 6 -2.960012 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531049D+00
MO Center= 4.2D-01, -9.7D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.374644 5 C s 122 -4.468910 5 C s
145 -3.534155 5 C dzz 10 -3.277897 1 O s
42 -2.999450 2 C pz 140 -2.973284 5 C dxx
143 -2.794404 5 C dyy 39 -2.656292 2 C s
68 2.518718 3 O s 101 -2.400924 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543011D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.877778 2 C s 25 1.107896 1 O dxy
10 1.049995 1 O s 83 -1.026193 3 O dxy
42 0.832365 2 C pz 72 -0.727981 3 O s
35 -0.671425 2 C s 68 -0.614870 3 O s
58 -0.584512 2 C dzz 151 -0.561056 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548744D+00
MO Center= -2.4D+00, 1.4D+00, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.192933 5 C s 222 -1.266311 8 H s
10 1.161546 1 O s 42 1.162920 2 C pz
122 -1.160430 5 C s 68 -1.107588 3 O s
140 -0.889401 5 C dxx 151 0.823044 6 Cl s
145 -0.781346 5 C dzz 24 -0.661723 1 O dxx
Vector 126 Occ=0.000000D+00 E= 1.559478D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.278506 2 C s 35 -8.188291 2 C s
58 -6.727357 2 C dzz 53 -5.946404 2 C dxx
56 -5.934185 2 C dyy 14 -5.592671 1 O s
72 -4.365642 3 O s 68 3.167791 3 O s
17 -1.994474 1 O pz 75 1.650398 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614590D+00
MO Center= 1.1D+00, -9.4D-01, -8.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.476322 5 C s 122 -4.913738 5 C s
143 -4.716750 5 C dyy 140 -4.395798 5 C dxx
145 -3.966922 5 C dzz 97 2.701562 4 O s
130 -2.616489 5 C s 222 -2.316098 8 H s
188 2.285891 7 Cl s 223 2.026478 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682316D+00
MO Center= 7.3D-01, -7.6D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.340360 6 Cl s 221 3.682495 8 H s
144 -3.377504 5 C dyz 223 3.130597 8 H s
130 -2.445193 5 C s 229 -2.274424 8 H pz
39 -2.128159 2 C s 122 -2.135388 5 C s
222 1.837763 8 H s 167 -1.711814 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757186D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942426 4 O dxy 116 0.748254 4 O dzz
115 -0.687356 4 O dyz 141 -0.626112 5 C dxy
111 -0.493124 4 O dxx 145 -0.488870 5 C dzz
144 0.442556 5 C dyz 140 0.392715 5 C dxx
228 -0.390134 8 H py 130 0.341550 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787973D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.871330 3 O dxy 25 0.846092 1 O dxy
188 -0.663753 7 Cl s 54 -0.605333 2 C dxy
27 -0.491840 1 O dyy 85 -0.479939 3 O dyy
24 0.443263 1 O dxx 82 0.431732 3 O dxx
26 0.390417 1 O dxz 84 0.362392 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793586D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.863227 6 Cl s 188 1.426111 7 Cl s
39 -1.124218 2 C s 83 -0.907002 3 O dxy
25 -0.901596 1 O dxy 54 0.694077 2 C dxy
167 -0.598344 6 Cl s 56 0.575592 2 C dyy
180 -0.507611 6 Cl dyy 182 -0.504897 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822222D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.359550 7 Cl s 204 -4.762721 7 Cl s
219 -3.219368 7 Cl dzz 217 -3.139060 7 Cl dyy
126 -3.004728 5 C s 214 -2.978061 7 Cl dxx
130 2.580264 5 C s 221 1.778633 8 H s
222 1.732649 8 H s 131 1.599876 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919101D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.053442 7 Cl s 204 -4.342230 7 Cl s
214 -3.906629 7 Cl dxx 217 -3.595338 7 Cl dyy
219 -3.584035 7 Cl dzz 126 -3.013798 5 C s
151 -2.024178 6 Cl s 122 1.731882 5 C s
97 -1.694999 4 O s 130 1.659700 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989244D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.197664 6 Cl s 182 -3.321136 6 Cl dzz
180 -3.301199 6 Cl dyy 177 -3.278398 6 Cl dxx
167 -2.241411 6 Cl s 58 2.144628 2 C dzz
222 -2.034715 8 H s 223 2.027483 8 H s
130 -1.575892 5 C s 188 1.572887 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032302D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.177767 1 O dyz 86 -1.175067 3 O dyz
41 -0.585586 2 C py 70 0.523426 3 O py
12 0.507176 1 O py 25 -0.415851 1 O dxy
84 -0.405247 3 O dxz 37 -0.383844 2 C py
26 0.371304 1 O dxz 29 0.371655 1 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037945D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.300054 6 Cl s 177 -3.060655 6 Cl dxx
182 -3.068284 6 Cl dzz 180 -3.051504 6 Cl dyy
223 2.688648 8 H s 58 -2.322017 2 C dzz
167 -2.235424 6 Cl s 10 2.011144 1 O s
130 -1.877897 5 C s 68 1.629950 3 O s
Vector 137 Occ=0.000000D+00 E= 2.059381D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.668719 6 Cl s 113 -1.136068 4 O dxz
114 1.064796 4 O dyy 142 -1.060336 5 C dxz
143 1.028950 5 C dyy 39 -0.971799 2 C s
99 0.843543 4 O py 100 -0.704758 4 O pz
145 -0.605328 5 C dzz 111 -0.581502 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.282716D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.101879 5 C dyz 221 -3.085226 8 H s
151 1.893014 6 Cl s 145 1.813117 5 C dzz
130 -1.772240 5 C s 188 1.586827 7 Cl s
223 1.467594 8 H s 143 1.297878 5 C dyy
115 1.280002 4 O dyz 122 1.213921 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366204D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.909618 2 C dzz 68 -9.576644 3 O s
10 -9.511362 1 O s 35 7.647090 2 C s
13 -4.486073 1 O pz 55 -4.443713 2 C dxz
71 4.315432 3 O pz 57 -4.031411 2 C dyz
39 2.116333 2 C s 69 -1.705393 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383007D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.451052 7 Cl py 196 1.350375 7 Cl py
200 1.223748 7 Cl pz 197 -1.138462 7 Cl pz
198 0.897437 7 Cl px 202 0.844195 7 Cl py
195 -0.836040 7 Cl px 203 -0.715753 7 Cl pz
58 -0.692532 2 C dzz 68 0.637231 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450560D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.648159 7 Cl pz 221 -1.636093 8 H s
197 -1.421268 7 Cl pz 199 1.097400 7 Cl py
196 -1.014309 7 Cl py 203 -0.928596 7 Cl pz
144 0.812781 5 C dyz 141 -0.777735 5 C dxy
202 -0.766854 7 Cl py 145 0.669107 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482508D+00
MO Center= -1.2D+00, 7.6D-01, 6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.457771 2 C dyz 70 -1.450697 3 O py
86 1.420236 3 O dyz 28 1.378185 1 O dyz
42 1.323537 2 C pz 12 1.281377 1 O py
55 -1.208667 2 C dxz 97 -1.151562 4 O s
10 1.001327 1 O s 68 -0.907396 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484501D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.476160 2 C dxz 42 -1.649251 2 C pz
11 1.519523 1 O px 57 1.522631 2 C dyz
26 1.512166 1 O dxz 69 -1.368775 3 O px
58 1.338161 2 C dzz 84 1.311042 3 O dxz
10 -1.205938 1 O s 54 -1.186048 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.493136D+00
MO Center= 1.2D+00, -5.2D-01, -8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.200663 4 O s 57 1.803071 2 C dyz
122 -1.009040 5 C s 212 -0.988752 7 Cl dyz
130 0.957736 5 C s 198 0.897032 7 Cl px
127 0.717758 5 C px 195 -0.712107 7 Cl px
223 -0.705957 8 H s 112 0.699291 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501717D+00
MO Center= -6.1D-02, 4.2D-01, 9.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.935153 2 C dxz 42 -1.471041 2 C pz
57 -1.411583 2 C dyz 162 1.366910 6 Cl py
68 1.352025 3 O s 10 -1.324796 1 O s
159 -1.272868 6 Cl py 165 -0.850162 6 Cl py
26 0.835359 1 O dxz 11 0.825973 1 O px
Vector 146 Occ=0.000000D+00 E= 2.503842D+00
MO Center= 2.2D+00, -6.4D-01, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.834163 7 Cl dyy 213 -0.734480 7 Cl dzz
162 0.557165 6 Cl py 217 -0.541503 7 Cl dyy
159 -0.522588 6 Cl py 210 -0.519148 7 Cl dxz
97 0.506133 4 O s 57 0.503299 2 C dyz
219 0.491025 7 Cl dzz 55 -0.398944 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521616D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.093040 4 O s 122 -1.310684 5 C s
126 1.221129 5 C s 144 -1.147020 5 C dyz
198 -1.130765 7 Cl px 98 0.974380 4 O px
195 0.951166 7 Cl px 145 -0.943825 5 C dzz
212 -0.896345 7 Cl dyz 143 -0.886890 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536332D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156633 8 H s 130 2.140447 5 C s
161 1.453559 6 Cl px 97 -1.386139 4 O s
158 -1.314387 6 Cl px 58 1.072657 2 C dzz
55 -1.024613 2 C dxz 163 0.991597 6 Cl pz
164 -0.984946 6 Cl px 160 -0.919898 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566170D+00
MO Center= 1.0D+00, -9.3D-01, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.215125 4 O s 126 -3.967292 5 C s
101 1.703813 4 O s 99 1.666245 4 O py
221 -1.517218 8 H s 128 1.424180 5 C py
100 1.190767 4 O pz 115 1.139419 4 O dyz
124 1.127861 5 C py 112 1.095113 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593594D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.997155 7 Cl dxy 215 -0.796170 7 Cl dxy
212 -0.726229 7 Cl dyz 208 -0.689323 7 Cl dxx
218 0.581866 7 Cl dyz 214 0.573174 7 Cl dxx
210 -0.542398 7 Cl dxz 213 0.483156 7 Cl dzz
216 0.438136 7 Cl dxz 219 -0.360260 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606687D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.025049 6 Cl dxy 174 -0.659861 6 Cl dyy
178 -0.657434 6 Cl dxy 175 0.632799 6 Cl dyz
55 0.610799 2 C dxz 171 0.586051 6 Cl dxx
204 0.471493 7 Cl s 177 -0.443703 6 Cl dxx
222 -0.422761 8 H s 173 0.401057 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.622766D+00
MO Center= -3.5D-01, 1.6D-01, 6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.129678 4 O s 151 2.130447 6 Cl s
68 -1.954043 3 O s 58 -1.532771 2 C dzz
222 -1.361438 8 H s 128 1.205430 5 C py
163 1.183502 6 Cl pz 99 1.170537 4 O py
129 1.136324 5 C pz 101 1.117927 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633365D+00
MO Center= 6.2D-02, 2.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.573122 8 H s 39 1.453577 2 C s
58 -1.126139 2 C dzz 97 -1.047044 4 O s
151 -1.050842 6 Cl s 163 -0.813434 6 Cl pz
166 0.736567 6 Cl pz 129 -0.717802 5 C pz
160 0.709118 6 Cl pz 180 0.709918 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651950D+00
MO Center= 8.3D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.649907 1 O s 42 1.239060 2 C pz
173 1.238241 6 Cl dxz 68 -1.181275 3 O s
172 -1.041109 6 Cl dxy 179 -0.835669 6 Cl dxz
13 0.824636 1 O pz 14 0.825147 1 O s
39 0.721839 2 C s 178 0.711196 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662706D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.711648 2 C s 10 -2.706538 1 O s
58 -2.288881 2 C dzz 14 -1.606578 1 O s
13 -1.420723 1 O pz 6 1.252473 1 O s
55 1.231677 2 C dxz 42 -1.058664 2 C pz
27 0.977588 1 O dyy 64 0.966779 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680778D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.729273 3 O s 42 -1.888530 2 C pz
10 -1.660025 1 O s 71 -1.390254 3 O pz
72 1.344748 3 O s 97 1.319817 4 O s
172 -0.890783 6 Cl dxy 14 -0.872390 1 O s
38 -0.865784 2 C pz 173 -0.797436 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709078D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.907354 4 O s 188 -3.592430 7 Cl s
122 -2.382642 5 C s 127 2.006853 5 C px
128 1.995394 5 C py 99 1.928389 4 O py
98 1.770350 4 O px 222 -1.426236 8 H s
221 1.390029 8 H s 101 1.382470 4 O s
Vector 158 Occ=0.000000D+00 E= 2.751804D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.385972 1 O s 68 -8.316433 3 O s
42 7.855423 2 C pz 72 -4.374600 3 O s
14 4.323548 1 O s 13 3.556275 1 O pz
71 3.371758 3 O pz 38 3.034095 2 C pz
40 -1.793435 2 C px 41 -1.625089 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813627D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.622305 4 O s 188 3.118669 7 Cl s
126 -2.495026 5 C s 98 1.523804 4 O px
144 -1.447944 5 C dyz 129 1.314125 5 C pz
99 1.115073 4 O py 128 1.111153 5 C py
204 -1.085497 7 Cl s 219 -1.059639 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829204D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.272430 5 C py 68 -1.215755 3 O s
42 1.151288 2 C pz 10 0.974312 1 O s
125 -0.929868 5 C pz 120 -0.883561 5 C py
121 0.723135 5 C pz 129 0.722447 5 C pz
14 0.708203 1 O s 72 -0.645382 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872404D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.705676 2 C py 33 -1.133076 2 C py
41 -0.817739 2 C py 36 0.770083 2 C px
188 0.677315 7 Cl s 32 -0.506834 2 C px
38 0.486065 2 C pz 97 0.438215 4 O s
28 -0.429440 1 O dyz 42 -0.410493 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886601D+00
MO Center= 4.8D-01, -6.1D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.134260 4 O s 222 -2.682636 8 H s
151 2.213200 6 Cl s 188 2.107049 7 Cl s
129 1.795342 5 C pz 122 -1.722212 5 C s
128 1.579035 5 C py 98 1.286115 4 O px
144 -1.248685 5 C dyz 99 1.047798 4 O py
Vector 163 Occ=0.000000D+00 E= 2.949937D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.715468 2 C px 32 -1.091234 2 C px
58 -1.078941 2 C dzz 188 -1.079586 7 Cl s
35 -1.032903 2 C s 40 -0.996845 2 C px
223 -0.970631 8 H s 68 0.912053 3 O s
10 0.871166 1 O s 97 -0.793141 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063068D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.891994 4 O s 130 5.111212 5 C s
221 4.863279 8 H s 223 -3.709684 8 H s
101 -3.140436 4 O s 122 -3.042429 5 C s
140 -2.075899 5 C dxx 145 -1.622961 5 C dzz
188 1.567361 7 Cl s 229 -1.545590 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147527D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867595 3 O s 10 4.455325 1 O s
72 -2.669689 3 O s 14 -2.632984 1 O s
43 2.137630 2 C s 87 -2.041899 3 O dzz
29 -1.910608 1 O dzz 82 -1.881480 3 O dxx
85 -1.848997 3 O dyy 39 1.815026 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176814D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.549182 4 O s 101 -2.762777 4 O s
114 -2.337441 4 O dyy 116 -2.261214 4 O dzz
111 -2.136021 4 O dxx 221 -1.898345 8 H s
93 -1.340790 4 O s 123 -1.237526 5 C px
141 1.237320 5 C dxy 122 1.212592 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221543D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.994458 1 O s 68 -4.647831 3 O s
38 -2.974198 2 C pz 29 -2.221548 1 O dzz
87 2.031371 3 O dzz 27 -1.644965 1 O dyy
24 -1.601727 1 O dxx 82 1.539902 3 O dxx
85 1.483762 3 O dyy 14 -1.457820 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271352D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327733 2 C dxy 50 -0.683365 2 C dyy
54 -0.657450 2 C dxy 47 0.619582 2 C dxx
49 0.554186 2 C dxz 97 -0.545949 4 O s
222 0.445268 8 H s 223 0.415915 8 H s
56 0.325268 2 C dyy 53 -0.319959 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332022D+00
MO Center= 7.6D-01, -1.1D+00, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.872597 5 C dxy 139 0.837759 5 C dzz
138 -0.621143 5 C dyz 141 -0.574036 5 C dxy
145 -0.528527 5 C dzz 137 -0.483184 5 C dyy
144 0.432543 5 C dyz 68 0.392963 3 O s
134 -0.354909 5 C dxx 48 -0.347829 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345143D+00
MO Center= 5.3D-01, -8.8D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.698915 4 O s 221 1.700340 8 H s
144 -1.426815 5 C dyz 123 1.302755 5 C px
151 -1.194179 6 Cl s 101 -1.139953 4 O s
125 -1.099886 5 C pz 198 1.066458 7 Cl px
130 0.995945 5 C s 111 -0.955041 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355429D+00
MO Center= -1.7D+00, 8.3D-01, 6.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.333949 4 O s 48 -1.141666 2 C dxy
130 0.985070 5 C s 10 0.948629 1 O s
221 0.913421 8 H s 223 -0.862771 8 H s
68 0.805167 3 O s 144 -0.773363 5 C dyz
151 0.746152 6 Cl s 123 0.678473 5 C px
Vector 172 Occ=0.000000D+00 E= 3.438625D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.998201 5 C dxz 137 -0.810748 5 C dyy
134 0.681811 5 C dxx 135 -0.583498 5 C dxy
138 0.523091 5 C dyz 142 -0.437680 5 C dxz
141 0.342668 5 C dxy 140 -0.339794 5 C dxx
113 0.332917 4 O dxz 143 0.332915 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478675D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.661331 4 O s 126 3.339182 5 C s
142 -2.031616 5 C dxz 222 -1.661253 8 H s
128 1.621347 5 C py 122 -1.585191 5 C s
143 -1.477225 5 C dyy 221 -1.474729 8 H s
188 -1.325226 7 Cl s 141 -1.286002 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492424D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.571895 2 C dyz 28 0.717644 1 O dyz
86 0.712845 3 O dyz 49 0.553324 2 C dxz
48 -0.517732 2 C dxy 52 0.499964 2 C dzz
50 -0.350258 2 C dyy 12 0.316696 1 O py
70 -0.316812 3 O py 83 -0.281818 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519275D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.888687 1 O s 68 -2.893300 3 O s
42 2.091593 2 C pz 49 1.634181 2 C dxz
51 -0.788512 2 C dyz 26 0.753400 1 O dxz
87 0.686595 3 O dzz 14 0.674106 1 O s
72 -0.671578 3 O s 84 0.645375 3 O dxz
Vector 176 Occ=0.000000D+00 E= 3.562783D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.359303 5 C s 97 -1.720195 4 O s
188 -1.693901 7 Cl s 122 -1.596100 5 C s
221 1.421443 8 H s 145 -1.355073 5 C dzz
143 -1.224620 5 C dyy 135 -1.130343 5 C dxy
136 0.971576 5 C dxz 141 0.861376 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.676954D+00
MO Center= 7.9D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.360540 5 C s 221 2.963897 8 H s
122 -2.858553 5 C s 68 -2.436612 3 O s
10 2.088178 1 O s 125 -2.071783 5 C pz
145 -2.031589 5 C dzz 229 -1.890794 8 H pz
42 1.591365 2 C pz 124 -1.420366 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691691D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.667011 1 O s 68 -12.615957 3 O s
42 8.896919 2 C pz 38 4.819891 2 C pz
13 3.745656 1 O pz 71 3.684253 3 O pz
14 2.900566 1 O s 72 -2.913663 3 O s
40 -2.036812 2 C px 41 -1.831013 2 C py
Vector 179 Occ=0.000000D+00 E= 3.921446D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.176219 8 H s 124 -1.908834 5 C py
126 -1.741110 5 C s 125 -1.660073 5 C pz
144 -1.412650 5 C dyz 135 1.093795 5 C dxy
229 -1.071581 8 H pz 228 -0.934737 8 H py
127 0.862382 5 C px 130 -0.852593 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000783D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103579 2 C s 58 1.736198 2 C dzz
35 -1.439801 2 C s 52 -1.374489 2 C dzz
55 -1.331354 2 C dxz 57 -1.220210 2 C dyz
56 -1.077893 2 C dyy 53 -1.049595 2 C dxx
49 0.833958 2 C dxz 51 0.773408 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.088185D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.035155 1 O s 68 -0.888305 3 O s
42 0.823753 2 C pz 225 0.826454 8 H py
226 -0.699294 8 H pz 229 0.674379 8 H pz
228 -0.662452 8 H py 224 -0.553993 8 H px
227 0.462431 8 H px 39 -0.416414 2 C s
Vector 182 Occ=0.000000D+00 E= 4.226824D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.789908 4 O s 126 -2.508631 5 C s
101 1.322311 4 O s 127 1.281981 5 C px
227 -1.230530 8 H px 221 -1.202378 8 H s
128 1.160444 5 C py 224 1.021967 8 H px
125 0.958861 5 C pz 124 0.924372 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653578D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.829819 7 Cl s 187 6.868889 7 Cl s
214 -4.228106 7 Cl dxx 217 -4.244399 7 Cl dyy
219 -4.236181 7 Cl dzz 186 -3.720427 7 Cl s
204 -3.266118 7 Cl s 208 -3.197638 7 Cl dxx
211 -3.198294 7 Cl dyy 213 -3.199240 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760428D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.833283 6 Cl s 150 6.440420 6 Cl s
182 -4.018054 6 Cl dzz 180 -3.950413 6 Cl dyy
177 -3.900712 6 Cl dxx 149 -3.461601 6 Cl s
171 -2.993606 6 Cl dxx 174 -2.970691 6 Cl dyy
176 -2.951105 6 Cl dzz 223 1.955036 8 H s
Vector 185 Occ=0.000000D+00 E= 4.852890D+00
MO Center= 6.9D-01, -7.4D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.878450 6 Cl s 150 2.656269 6 Cl s
177 -1.596274 6 Cl dxx 180 -1.557335 6 Cl dyy
223 1.510031 8 H s 182 -1.461189 6 Cl dzz
149 -1.419130 6 Cl s 130 -1.406557 5 C s
222 1.347159 8 H s 167 -1.265943 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086593D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002625 1 O py 66 0.975212 3 O py
4 -0.804914 1 O py 62 -0.782068 3 O py
12 -0.709315 1 O py 70 -0.705434 3 O py
7 0.436801 1 O px 130 0.438961 5 C s
65 0.435912 3 O px 16 0.390579 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120493D+00
MO Center= 8.2D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.043393 4 O py 96 -0.887116 4 O pz
91 -0.842151 4 O py 92 0.716120 4 O pz
99 -0.681824 4 O py 94 -0.638345 4 O px
100 0.594214 4 O pz 90 0.514982 4 O px
98 0.442307 4 O px 103 0.386290 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131000D+00
MO Center= -2.4D+00, 1.3D+00, 9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.978629 1 O px 65 0.961041 3 O px
151 0.912158 6 Cl s 39 -0.777220 2 C s
3 -0.772478 1 O px 61 -0.756431 3 O px
130 -0.755060 5 C s 11 -0.750696 1 O px
69 -0.718151 3 O px 150 0.619861 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166388D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.958768 3 O py 8 0.883006 1 O py
62 0.770940 3 O py 4 -0.711166 1 O py
7 0.581642 1 O px 3 -0.465861 1 O px
65 -0.454905 3 O px 70 0.413475 3 O py
151 0.412976 6 Cl s 51 0.397999 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192103D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.526567 2 C pz 68 -1.518635 3 O s
10 1.448147 1 O s 14 1.028503 1 O s
7 -0.952773 1 O px 65 0.955529 3 O px
72 -0.842167 3 O s 61 -0.764888 3 O px
3 0.754888 1 O px 66 -0.580434 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244307D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.056022 7 Cl s 204 -1.496190 7 Cl s
94 -1.156076 4 O px 96 1.056002 4 O pz
131 0.995976 5 C px 90 0.905595 4 O px
98 0.886514 4 O px 133 -0.815061 5 C pz
92 -0.806873 4 O pz 217 -0.628094 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200876D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944733 2 C pz 9 1.615924 1 O pz
67 1.613953 3 O pz 29 1.013212 1 O dzz
87 -1.010794 3 O dzz 5 -0.883127 1 O pz
63 -0.884261 3 O pz 36 -0.664854 2 C px
37 -0.611228 2 C py 71 0.501127 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.287139D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.587823 5 C s 126 -2.212829 5 C s
124 -1.856521 5 C py 95 -1.715127 4 O py
97 -1.600399 4 O s 143 1.389251 5 C dyy
123 -1.379881 5 C px 94 -1.329292 4 O px
112 -1.279018 4 O dxy 125 -1.197627 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645882D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.194336 2 C dzz 35 6.161166 2 C s
68 -4.658275 3 O s 10 -4.601661 1 O s
39 -3.562327 2 C s 55 -2.475537 2 C dxz
13 -2.409936 1 O pz 71 2.367592 3 O pz
57 -2.271471 2 C dyz 53 1.996701 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765777D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.023733 1 O dxy 77 -0.940777 3 O dxy
79 0.490623 3 O dyy 25 -0.474364 1 O dxy
83 0.437454 3 O dxy 78 -0.434442 3 O dxz
18 0.416247 1 O dxx 21 -0.417695 1 O dyy
76 -0.397871 3 O dxx 20 0.346139 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767509D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.883141 3 O dxy 19 0.838570 1 O dxy
18 -0.534330 1 O dxx 21 0.489238 1 O dyy
76 0.468728 3 O dxx 79 -0.469939 3 O dyy
80 -0.466222 3 O dyz 83 0.412342 3 O dxy
25 -0.390163 1 O dxy 22 0.336068 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855735D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.067046 4 O dxy 110 0.810314 4 O dzz
109 -0.779026 4 O dyz 105 -0.573223 4 O dxx
112 -0.544835 4 O dxy 116 -0.413047 4 O dzz
115 0.398059 4 O dyz 111 0.293256 4 O dxx
108 -0.237102 4 O dyy 141 0.177287 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872438D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.962358 3 O dxy 19 0.954108 1 O dxy
83 -0.508093 3 O dxy 25 -0.502764 1 O dxy
21 -0.494203 1 O dyy 79 -0.475487 3 O dyy
18 0.439237 1 O dxx 76 0.438580 3 O dxx
20 0.408495 1 O dxz 78 0.384830 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877113D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.920823 1 O dxy 77 0.922790 3 O dxy
18 -0.503019 1 O dxx 25 -0.485853 1 O dxy
76 -0.485144 3 O dxx 83 -0.486584 3 O dxy
21 0.467904 1 O dyy 79 0.458548 3 O dyy
80 0.411463 3 O dyz 22 0.391708 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905857D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.539838 4 O dxz 113 -0.916641 4 O dxz
109 -0.881051 4 O dyz 221 0.735446 8 H s
130 0.728435 5 C s 142 0.616024 5 C dxz
108 0.482035 4 O dyy 126 -0.452541 5 C s
128 -0.446182 5 C py 101 -0.423426 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037665D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.142427 1 O dyz 80 -1.140797 3 O dyz
28 -0.752532 1 O dyz 86 0.751761 3 O dyz
78 -0.407240 3 O dxz 19 -0.396587 1 O dxy
20 0.386603 1 O dxz 81 -0.362012 3 O dzz
23 0.359861 1 O dzz 77 0.350496 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074869D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033405 4 O dxz 108 -0.974465 4 O dyy
113 -0.724982 4 O dxz 114 0.684581 4 O dyy
105 0.519851 4 O dxx 110 0.455186 4 O dzz
111 -0.363429 4 O dxx 142 -0.337610 5 C dxz
143 0.335735 5 C dyy 116 -0.322041 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.077773D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.165227 2 C dzz 35 1.487092 2 C s
68 -1.478866 3 O s 10 -1.468091 1 O s
78 -1.196824 3 O dxz 20 1.170342 1 O dxz
84 0.901602 3 O dxz 55 -0.793888 2 C dxz
26 -0.772056 1 O dxz 13 -0.742539 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.218711D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.500633 4 O dyz 97 -1.359634 4 O s
115 -1.240282 4 O dyz 140 0.850293 5 C dxx
100 -0.749091 4 O pz 144 -0.751079 5 C dyz
111 0.733665 4 O dxx 105 -0.708313 4 O dxx
130 0.609896 5 C s 99 -0.571586 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295538D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.334966 1 O s 68 -4.339470 3 O s
42 3.786144 2 C pz 38 2.648348 2 C pz
14 2.125322 1 O s 72 -2.109574 3 O s
71 1.916880 3 O pz 13 1.907172 1 O pz
40 -0.853182 2 C px 87 -0.847132 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312418D+00
MO Center= 3.0D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.854483 4 O s 145 -1.729424 5 C dzz
126 1.697929 5 C s 106 -1.637239 4 O dxy
143 -1.581816 5 C dyy 112 1.428144 4 O dxy
98 1.357126 4 O px 221 1.287184 8 H s
144 -1.278616 5 C dyz 99 1.205862 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359107D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.579832 2 C dyz 80 -1.135045 3 O dyz
86 1.116941 3 O dyz 22 -1.110081 1 O dyz
28 1.088961 1 O dyz 55 0.705353 2 C dxz
70 -0.675233 3 O py 12 0.656511 1 O py
20 -0.554417 1 O dxz 54 -0.551719 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367750D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.647816 2 C dxz 78 -1.241950 3 O dxz
84 1.244666 3 O dxz 20 -1.130771 1 O dxz
26 1.111898 1 O dxz 57 -0.951346 2 C dyz
22 0.778755 1 O dyz 28 -0.776606 1 O dyz
69 -0.748945 3 O px 11 0.651516 1 O px
Vector 209 Occ=0.000000D+00 E= 7.485750D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.075148 2 C s 35 1.883322 2 C s
68 1.566780 3 O s 10 1.507875 1 O s
50 -1.351435 2 C dyy 47 -1.343893 2 C dxx
53 -1.046426 2 C dxx 56 -1.049670 2 C dyy
9 -0.714543 1 O pz 67 0.697218 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.918866D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.817780 5 C s 122 6.370731 5 C s
134 -3.110509 5 C dxx 137 -3.120203 5 C dyy
139 -3.094238 5 C dzz 140 -2.590920 5 C dxx
143 -2.519612 5 C dyy 145 -2.492931 5 C dzz
118 -1.762019 5 C s 130 -1.426919 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076877D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.516793 2 C s 35 4.930798 2 C s
58 -3.847693 2 C dzz 52 -3.195641 2 C dzz
53 -2.999840 2 C dxx 56 -2.999811 2 C dyy
47 -2.950481 2 C dxx 50 -2.944990 2 C dyy
31 -1.693240 2 C s 14 -1.604023 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446097D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935122 7 Cl s 188 4.803956 7 Cl s
185 -3.136115 7 Cl s 208 -2.604078 7 Cl dxx
211 -2.601209 7 Cl dyy 213 -2.602178 7 Cl dzz
217 -1.969269 7 Cl dyy 219 -1.965862 7 Cl dzz
214 -1.954471 7 Cl dxx 204 -1.521846 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458470D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961901 6 Cl s 151 4.616738 6 Cl s
148 -3.135902 6 Cl s 171 -2.598039 6 Cl dxx
174 -2.596120 6 Cl dyy 176 -2.596290 6 Cl dzz
177 -1.936820 6 Cl dxx 180 -1.941210 6 Cl dyy
182 -1.941153 6 Cl dzz 149 1.350474 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775759D+01
MO Center= 5.4D-02, -1.8D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.432952 4 O s 97 5.798951 4 O s
105 -3.161062 4 O dxx 108 -3.159179 4 O dyy
110 -3.163846 4 O dzz 111 -2.535849 4 O dxx
116 -2.534967 4 O dzz 114 -2.517266 4 O dyy
101 -1.912523 4 O s 89 -1.900320 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778549D+01
MO Center= -2.4D+00, 1.2D+00, 9.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.516291 3 O s 6 5.243913 1 O s
68 3.831190 3 O s 10 3.431945 1 O s
76 -2.311686 3 O dxx 79 -2.311785 3 O dyy
93 -2.303462 4 O s 81 -2.281809 3 O dzz
18 -2.186616 1 O dxx 21 -2.185439 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.790004D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.762153 1 O s 68 -6.595804 3 O s
6 5.227811 1 O s 64 -4.999763 3 O s
42 3.069099 2 C pz 23 -2.411418 1 O dzz
18 -2.387328 1 O dxx 21 -2.387771 1 O dyy
81 2.315892 3 O dzz 76 2.291201 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593758D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369111 7 Cl py 190 2.345747 7 Cl py
194 -2.005240 7 Cl pz 191 -1.985467 7 Cl pz
196 -1.664316 7 Cl py 192 -1.481192 7 Cl px
189 -1.466584 7 Cl px 197 1.408729 7 Cl pz
195 1.040534 7 Cl px 199 0.864659 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605213D+01
MO Center= 9.6D-01, -8.3D-03, 5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.492505 6 Cl py 153 2.467636 6 Cl py
159 -1.749440 6 Cl py 194 1.351321 7 Cl pz
191 1.339417 7 Cl pz 193 1.294102 7 Cl py
190 1.282680 7 Cl py 155 1.168542 6 Cl px
152 1.156932 6 Cl px 197 -0.957911 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611017D+01
MO Center= 1.9D+00, -4.8D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.007882 7 Cl pz 191 1.991187 7 Cl pz
193 1.973737 7 Cl py 190 1.957323 7 Cl py
156 -1.617303 6 Cl py 153 -1.602014 6 Cl py
197 -1.428649 7 Cl pz 196 -1.404188 7 Cl py
159 1.140012 6 Cl py 157 1.033390 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620710D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.796746 6 Cl px 152 2.772769 6 Cl px
158 -1.985931 6 Cl px 157 1.937510 6 Cl pz
154 1.920879 6 Cl pz 160 -1.374778 6 Cl pz
161 1.075216 6 Cl px 223 -0.875487 8 H s
163 0.732158 6 Cl pz 130 0.725542 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651669D+01
MO Center= 2.6D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.522362 6 Cl pz 154 2.507598 6 Cl pz
160 -1.828056 6 Cl pz 156 1.718711 6 Cl py
153 1.708669 6 Cl py 155 -1.619877 6 Cl px
152 -1.610392 6 Cl px 159 -1.246078 6 Cl py
158 1.174648 6 Cl px 163 1.023602 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689635D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118398 7 Cl px 192 3.121425 7 Cl px
195 -2.366197 7 Cl px 198 1.554576 7 Cl px
191 -1.399948 7 Cl pz 194 -1.401303 7 Cl pz
197 1.062269 7 Cl pz 190 0.764304 7 Cl py
193 0.765043 7 Cl py 200 -0.698253 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512163D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.820975 5 C s 122 5.444869 5 C s
118 -4.496444 5 C s 140 -3.123029 5 C dxx
145 -2.932181 5 C dzz 143 -2.880190 5 C dyy
134 -2.721611 5 C dxx 139 -2.731631 5 C dzz
137 -2.698617 5 C dyy 117 2.533825 5 C s
Vector 224 Occ=0.000000D+00 E= 3.546006D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.033389 2 C s 35 5.338414 2 C s
31 -4.531127 2 C s 53 -3.337272 2 C dxx
56 -3.350490 2 C dyy 47 -2.805776 2 C dxx
50 -2.804980 2 C dyy 58 -2.598244 2 C dzz
52 -2.561009 2 C dzz 30 2.542299 2 C s
Vector 225 Occ=0.000000D+00 E= 6.690930D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892275 4 O s 93 5.245012 4 O s
89 -4.254412 4 O s 88 2.669007 4 O s
111 -2.347706 4 O dxx 114 -2.333681 4 O dyy
116 -2.341916 4 O dzz 105 -2.291158 4 O dxx
108 -2.290315 4 O dyy 110 -2.293409 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709853D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.917454 3 O s 6 3.776535 1 O s
68 3.752185 3 O s 10 3.441722 1 O s
60 -3.085102 3 O s 2 -2.955345 1 O s
59 1.930060 3 O s 1 1.848860 1 O s
76 -1.675967 3 O dxx 79 -1.675774 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762788D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.916752 1 O s 68 -6.763145 3 O s
6 3.507707 1 O s 64 -3.359652 3 O s
42 3.319619 2 C pz 2 -3.151921 1 O s
60 3.033963 3 O s 24 -2.015900 1 O dxx
27 -2.016844 1 O dyy 1 1.959974 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212374D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976080 7 Cl s 185 -1.762929 7 Cl s
183 -1.553052 7 Cl s 187 1.105009 7 Cl s
188 1.079714 7 Cl s 186 0.782111 7 Cl s
208 -0.616641 7 Cl dxx 211 -0.616063 7 Cl dyy
213 -0.616263 7 Cl dzz 217 -0.438283 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213615D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976023 6 Cl s 148 -1.762609 6 Cl s
146 -1.553040 6 Cl s 150 1.111355 6 Cl s
151 1.040393 6 Cl s 149 0.782642 6 Cl s
171 -0.615594 6 Cl dxx 174 -0.615198 6 Cl dyy
176 -0.615217 6 Cl dzz 177 -0.431779 6 Cl dxx
center of mass
--------------
x = 0.02734258 y = 0.00183626 z = -0.00157148
moments of inertia (a.u.)
------------------
2108.106328776004 1021.562749315178 1174.466249876103
1021.562749315178 3362.783836313981 -782.083984946511
1174.466249876103 -782.083984946511 2906.297043369070
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.813276 -0.419239 -0.419239 0.025203
1 0 1 0 0.026027 0.015312 0.015312 -0.004598
1 0 0 1 -1.171260 -0.588162 -0.588162 0.005065
2 2 0 0 -51.332621 -540.201756 -540.201756 1029.070891
2 1 1 0 2.634161 255.261040 255.261040 -507.887918
2 1 0 1 5.052414 292.293179 292.293179 -579.533944
2 0 2 0 -46.978559 -229.589958 -229.589958 412.201357
2 0 1 1 -5.491147 -196.523828 -196.523828 387.556509
2 0 0 2 -57.313809 -344.236832 -344.236832 631.159856
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.604970 3.379475 0.080217 0.000284 0.000125 -0.000487
2 C -4.958153 2.892903 2.192439 -0.000333 -0.000401 0.001388
3 O -5.551812 2.509663 4.270756 0.000126 0.000195 -0.000810
4 O 0.615271 -4.012743 -3.048536 -0.000762 -0.001053 -0.000666
5 C 1.858799 -2.444616 -2.095970 0.000681 0.001048 0.000773
6 Cl 0.430795 0.679390 2.906298 -0.000117 0.000152 0.000082
7 Cl 5.064858 -1.648548 -3.530621 0.000097 -0.000037 -0.000124
8 H 1.527305 -1.229795 -0.379736 0.000023 -0.000029 -0.000156
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.07 |
----------------------------------------
| WALL | 0.01 | 10.09 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1223.18769967 4.7D-07 0.00139 0.00056 0.00068 0.00111 334.2
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 335.4
Time prior to 1st pass: 335.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876829199 -1.56D+03 3.59D-05 1.14D-04 340.8
d= 0,ls=0.0,diis 2 -1223.1876927055 -9.79D-06 1.68D-05 3.25D-05 346.4
d= 0,ls=0.0,diis 3 -1223.1876901558 2.55D-06 1.26D-05 5.63D-05 351.9
d= 0,ls=0.0,diis 4 -1223.1876951338 -4.98D-06 2.37D-06 1.16D-06 357.2
d= 0,ls=0.0,diis 5 -1223.1876952384 -1.05D-07 8.50D-07 1.36D-07 362.9
Total DFT energy = -1223.187695238408
One electron energy = -2374.009085367843
Coulomb energy = 903.955694951615
Exchange-Corr. energy = -93.593052040160
Nuclear repulsion energy = 340.458747217980
Numeric. integr. density = 72.000003723641
Total iterative time = 27.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014151D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012863D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907583D+01
MO Center= -2.4D+00, 1.8D+00, 4.5D-02, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552327 1 O s 2 0.463108 1 O s
10 0.040133 1 O s
Vector 4 Occ=2.000000D+00 E=-1.907552D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552326 3 O s 60 0.463124 3 O s
68 0.038948 3 O s
Vector 5 Occ=2.000000D+00 E=-1.905600D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463490 4 O s
97 0.033167 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023282D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453204 2 C s
39 0.087967 2 C s 35 0.031629 2 C s
Vector 7 Occ=2.000000D+00 E=-1.018996D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565113 5 C s 118 0.453580 5 C s
126 0.069284 5 C s 122 0.029492 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329245D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199985D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091820D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095635 7 Cl px 191 -0.503808 7 Cl pz
192 0.296252 7 Cl px 190 0.259647 7 Cl py
194 -0.136226 7 Cl pz 193 0.070206 7 Cl py
195 0.046963 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085515D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855782 7 Cl py 191 -0.713060 7 Cl pz
189 -0.530694 7 Cl px 193 0.231342 7 Cl py
194 -0.192761 7 Cl pz 192 -0.143462 7 Cl px
196 0.036280 7 Cl py 197 -0.030230 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084243D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871855 7 Cl pz 190 0.850129 7 Cl py
194 0.235680 7 Cl pz 193 0.229808 7 Cl py
189 0.199437 7 Cl px 192 0.053912 7 Cl px
197 0.036854 7 Cl pz 196 0.035934 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958560D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.822813 6 Cl pz 153 0.717065 6 Cl py
152 -0.575345 6 Cl px 157 0.222445 6 Cl pz
156 0.193856 6 Cl py 155 -0.155544 6 Cl px
160 0.034998 6 Cl pz 159 0.030501 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957995D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.919676 6 Cl px 154 0.802019 6 Cl pz
155 0.248626 6 Cl px 157 0.216818 6 Cl pz
153 -0.182391 6 Cl py 156 -0.049308 6 Cl py
158 0.039076 6 Cl px 160 0.034080 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957657D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.987347 6 Cl py 152 0.587773 6 Cl px
154 -0.449461 6 Cl pz 156 0.266916 6 Cl py
155 0.158897 6 Cl px 157 -0.121506 6 Cl pz
159 0.041932 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032141D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337735 1 O s 64 0.321285 3 O s
35 0.317785 2 C s 39 0.181363 2 C s
10 0.151123 1 O s 68 0.141656 3 O s
31 -0.126574 2 C s 2 -0.116309 1 O s
60 -0.110676 3 O s 30 -0.087249 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917190D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.375618 3 O s 6 0.360394 1 O s
68 -0.241562 3 O s 10 0.234602 1 O s
34 -0.160456 2 C pz 38 -0.151735 2 C pz
60 0.127634 3 O s 2 -0.122454 1 O s
67 0.091947 3 O pz 9 0.090120 1 O pz
Vector 18 Occ=2.000000D+00 E=-9.901892D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494011 4 O s 97 0.280095 4 O s
122 0.222998 5 C s 89 -0.167143 4 O s
88 -0.108739 4 O s 126 0.102928 5 C s
118 -0.096171 5 C s 95 0.085452 4 O py
124 -0.079586 5 C py 120 -0.072197 5 C py
Vector 19 Occ=2.000000D+00 E=-6.955871D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671754 7 Cl s 186 -0.376374 7 Cl s
188 0.267535 7 Cl s 185 -0.209031 7 Cl s
122 0.121436 5 C s 184 0.102266 7 Cl s
93 -0.094649 4 O s 214 0.077143 7 Cl dxx
123 0.074539 5 C px 204 0.070337 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474492D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669256 6 Cl s 149 -0.388933 6 Cl s
151 0.345042 6 Cl s 148 -0.217311 6 Cl s
147 0.106225 6 Cl s 167 0.081021 6 Cl s
122 0.077867 5 C s 223 -0.067212 8 H s
130 0.060475 5 C s 182 0.057472 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.780087D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435884 5 C s 97 -0.242837 4 O s
93 -0.227235 4 O s 187 -0.204755 7 Cl s
126 0.159100 5 C s 150 -0.151955 6 Cl s
221 0.142928 8 H s 188 -0.142163 7 Cl s
118 -0.134033 5 C s 220 0.120607 8 H s
Vector 22 Occ=2.000000D+00 E=-4.367512D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414422 2 C s 10 -0.319975 1 O s
68 -0.317274 3 O s 6 -0.259391 1 O s
64 -0.257742 3 O s 9 0.203244 1 O pz
67 -0.197707 3 O pz 5 0.152714 1 O pz
63 -0.148476 3 O pz 39 0.140088 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951591D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.252121 1 O pz 67 0.245463 3 O pz
10 -0.214735 1 O s 68 0.215773 3 O s
38 -0.202589 2 C pz 64 0.188828 3 O s
6 -0.187322 1 O s 5 0.179701 1 O pz
63 0.174985 3 O pz 13 0.162739 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865777D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237854 2 C py 8 0.217861 1 O py
66 0.215276 3 O py 12 0.171609 1 O py
33 0.169275 2 C py 70 0.170047 3 O py
4 0.147707 1 O py 62 0.145994 3 O py
41 0.117529 2 C py 36 0.087804 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833241D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236717 2 C px 7 0.222217 1 O px
65 0.211195 3 O px 11 0.176868 1 O px
32 0.168904 2 C px 69 0.162429 3 O px
3 0.150574 1 O px 61 0.143775 3 O px
40 0.111740 2 C px 37 -0.097894 2 C py
Vector 26 Occ=2.000000D+00 E=-3.771725D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252108 4 O px 97 -0.224825 4 O s
125 -0.198537 5 C pz 90 0.177657 4 O px
93 -0.173940 4 O s 98 0.174581 4 O px
95 0.161792 4 O py 124 -0.151450 5 C py
121 -0.140581 5 C pz 221 -0.134266 8 H s
Vector 27 Occ=2.000000D+00 E=-3.489409D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241007 7 Cl px 96 0.223190 4 O pz
123 -0.219059 5 C px 100 0.170980 4 O pz
95 0.168173 4 O py 189 -0.156788 7 Cl px
92 0.155901 4 O pz 119 -0.149700 5 C px
187 0.146174 7 Cl s 188 0.144040 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.227669D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236912 4 O py 96 -0.198272 4 O pz
99 0.192665 4 O py 124 0.168599 5 C py
100 -0.161721 4 O pz 91 0.160411 4 O py
94 -0.148602 4 O px 125 -0.139758 5 C pz
92 -0.134278 4 O pz 98 -0.121395 4 O px
Vector 29 Occ=2.000000D+00 E=-2.442230D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.291437 3 O py 8 0.289382 1 O py
70 -0.239377 3 O py 12 0.237176 1 O py
62 -0.199346 3 O py 4 0.197899 1 O py
65 -0.104111 3 O px 7 0.103496 1 O px
57 -0.093066 2 C dyz 69 -0.085431 3 O px
Vector 30 Occ=2.000000D+00 E=-2.418349D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.299435 1 O px 65 -0.286630 3 O px
11 0.243363 1 O px 69 -0.236931 3 O px
3 0.205007 1 O px 61 -0.195613 3 O px
66 0.124097 3 O py 8 -0.109428 1 O py
70 0.100587 3 O py 55 -0.097491 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.960045D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374865 7 Cl py 200 -0.309923 7 Cl pz
202 0.248518 7 Cl py 198 -0.233222 7 Cl px
190 -0.231467 7 Cl py 203 -0.205521 7 Cl pz
191 0.191337 7 Cl pz 196 0.173328 7 Cl py
201 -0.154275 7 Cl px 189 0.144046 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.919165D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404925 7 Cl pz 199 0.271132 7 Cl py
203 0.264898 7 Cl pz 191 -0.253083 7 Cl pz
197 0.191074 7 Cl pz 202 0.186833 7 Cl py
190 -0.167818 7 Cl py 196 0.126448 7 Cl py
96 0.115099 4 O pz 198 -0.099823 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842071D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294799 7 Cl px 199 0.277087 7 Cl py
94 0.220362 4 O px 98 0.208093 4 O px
96 -0.196925 4 O pz 189 -0.186447 7 Cl px
201 0.180601 7 Cl px 100 -0.178605 4 O pz
202 0.179347 7 Cl py 190 -0.172734 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.873663D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.409721 6 Cl px 164 0.323073 6 Cl px
162 -0.288645 6 Cl py 152 -0.260113 6 Cl px
165 -0.224682 6 Cl py 130 -0.207390 5 C s
158 0.194583 6 Cl px 153 0.182916 6 Cl py
223 0.179744 8 H s 159 -0.136752 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.631729D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.427308 6 Cl pz 166 0.322630 6 Cl pz
154 -0.269372 6 Cl pz 161 0.248174 6 Cl px
160 0.201242 6 Cl pz 164 0.189579 6 Cl px
152 -0.157342 6 Cl px 162 0.157790 6 Cl py
126 0.123622 5 C s 158 0.117738 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.458508D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.406358 6 Cl py 165 0.303871 6 Cl py
163 -0.266704 6 Cl pz 153 -0.256490 6 Cl py
161 0.208289 6 Cl px 166 -0.197819 6 Cl pz
159 0.191776 6 Cl py 154 0.168035 6 Cl pz
164 0.157252 6 Cl px 152 -0.131481 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.457128D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390334 5 C py 129 -0.317883 5 C pz
124 0.250734 5 C py 127 -0.236305 5 C px
99 -0.212052 4 O py 103 -0.207898 4 O py
125 -0.208937 5 C pz 132 0.207250 5 C py
95 -0.188740 4 O py 133 -0.189443 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.024831D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988491 2 C s 39 1.916974 2 C s
223 1.506485 8 H s 72 -1.304721 3 O s
14 -1.128134 1 O s 130 -1.074045 5 C s
44 -0.573377 2 C px 35 -0.384551 2 C s
75 0.373513 3 O pz 17 -0.331278 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.128759D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.451925 7 Cl s 223 -2.206904 8 H s
205 -1.441917 7 Cl px 130 -1.355693 5 C s
131 -1.153064 5 C px 133 1.059345 5 C pz
207 0.692905 7 Cl pz 126 -0.625436 5 C s
167 0.565083 6 Cl s 101 0.384456 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301885D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.490414 8 H s 130 -3.098891 5 C s
133 -1.656257 5 C pz 167 -1.273364 6 Cl s
132 -1.176187 5 C py 101 -1.002363 4 O s
222 0.682855 8 H s 43 -0.664948 2 C s
204 -0.573260 7 Cl s 39 -0.567356 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553320D-01
MO Center= -1.5D+00, 6.3D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.233719 5 C s 101 1.124070 4 O s
223 1.023457 8 H s 204 -0.898432 7 Cl s
46 0.891468 2 C pz 14 0.845858 1 O s
131 0.790780 5 C px 72 -0.773593 3 O s
205 0.724235 7 Cl px 45 0.570228 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571336D-01
MO Center= -2.3D+00, 1.3D+00, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.356647 1 O s 72 -2.028291 3 O s
46 1.781629 2 C pz 223 1.235832 8 H s
130 -1.117345 5 C s 42 1.014230 2 C pz
45 -0.843266 2 C py 41 -0.597271 2 C py
167 -0.576148 6 Cl s 101 0.443790 4 O s
Vector 43 Occ=0.000000D+00 E= 1.591906D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.476107 3 O s 44 0.919292 2 C px
14 -0.910672 1 O s 46 -0.903506 2 C pz
40 0.710346 2 C px 223 -0.601882 8 H s
42 -0.485872 2 C pz 39 -0.394977 2 C s
15 -0.384345 1 O px 36 0.351150 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608299D-01
MO Center= -8.1D-01, 1.6D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.738937 5 C s 101 -1.494143 4 O s
204 1.408469 7 Cl s 131 -1.335077 5 C px
14 1.145448 1 O s 72 -1.021562 3 O s
46 0.954928 2 C pz 205 -0.856481 7 Cl px
132 -0.785420 5 C py 130 -0.686474 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674925D-01
MO Center= 3.9D-01, 1.5D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.859620 5 C s 223 -4.180388 8 H s
167 1.967841 6 Cl s 101 -1.414540 4 O s
204 -1.136514 7 Cl s 170 -1.035078 6 Cl pz
44 -1.015148 2 C px 205 0.613032 7 Cl px
131 0.597477 5 C px 43 -0.497787 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744720D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.430764 4 O s 126 -1.337585 5 C s
45 -1.176744 2 C py 132 0.727173 5 C py
46 -0.508995 2 C pz 205 0.474023 7 Cl px
167 -0.451551 6 Cl s 133 0.413356 5 C pz
207 -0.398834 7 Cl pz 131 0.374193 5 C px
Vector 47 Occ=0.000000D+00 E= 1.788677D-01
MO Center= 1.3D+00, -4.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.905940 8 H s 130 1.782725 5 C s
72 -1.258710 3 O s 43 1.064028 2 C s
46 0.929803 2 C pz 39 0.868080 2 C s
101 -0.740955 4 O s 44 0.700259 2 C px
207 -0.686788 7 Cl pz 206 0.668560 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967324D-01
MO Center= 7.8D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.509863 8 H s 130 2.469481 5 C s
43 1.896043 2 C s 44 1.598762 2 C px
206 -1.432980 7 Cl py 132 1.418548 5 C py
133 0.994250 5 C pz 167 -0.966172 6 Cl s
14 -0.855164 1 O s 207 -0.723580 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.060160D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.144071 8 H s 130 -4.118575 5 C s
131 1.413774 5 C px 43 -1.329282 2 C s
205 -1.332313 7 Cl px 207 -1.276747 7 Cl pz
101 1.267713 4 O s 167 -1.012208 6 Cl s
170 0.922667 6 Cl pz 44 -0.868088 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132765D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.733022 5 C pz 204 1.201089 7 Cl s
39 -1.032491 2 C s 207 -1.030374 7 Cl pz
131 -0.901326 5 C px 223 -0.843475 8 H s
206 0.816061 7 Cl py 132 -0.805900 5 C py
72 0.614548 3 O s 188 0.512719 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252536D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.606320 5 C px 170 -1.211187 6 Cl pz
130 1.171424 5 C s 44 1.055422 2 C px
204 -0.994282 7 Cl s 43 0.813302 2 C s
223 -0.780679 8 H s 126 -0.709062 5 C s
45 -0.574025 2 C py 101 0.570556 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316600D-01
MO Center= 2.0D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.083507 5 C s 204 -2.343600 7 Cl s
39 2.195168 2 C s 132 1.512798 5 C py
169 -1.115201 6 Cl py 205 1.083887 7 Cl px
222 -1.036535 8 H s 223 -1.004570 8 H s
168 -0.913451 6 Cl px 72 -0.825701 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473388D-01
MO Center= -1.2D-02, -4.8D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.218526 5 C s 204 -6.618063 7 Cl s
223 -3.427610 8 H s 131 3.241679 5 C px
133 -2.373089 5 C pz 205 1.877813 7 Cl px
206 1.642048 7 Cl py 167 1.214651 6 Cl s
188 1.162053 7 Cl s 169 -1.001360 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483742D-01
MO Center= -1.3D+00, 7.6D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.264352 2 C s 130 3.454805 5 C s
204 -3.040477 7 Cl s 14 -2.909015 1 O s
72 -2.813031 3 O s 43 1.971313 2 C s
35 -1.626427 2 C s 131 1.578790 5 C px
75 1.472658 3 O pz 17 -1.299235 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524212D-01
MO Center= 2.6D-01, -4.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.821481 5 C s 223 -10.955378 8 H s
133 3.227614 5 C pz 39 -2.263139 2 C s
132 1.952266 5 C py 222 -1.923018 8 H s
167 1.761605 6 Cl s 14 1.354480 1 O s
126 -1.304435 5 C s 43 -1.039004 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752259D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.707357 7 Cl s 130 -6.251812 5 C s
188 -3.258350 7 Cl s 205 -3.178881 7 Cl px
223 -3.102884 8 H s 131 -2.966232 5 C px
207 1.825553 7 Cl pz 133 1.500307 5 C pz
167 1.079451 6 Cl s 43 1.012531 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789459D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.859928 2 C s 223 -5.810779 8 H s
130 3.627200 5 C s 168 3.091890 6 Cl px
72 -2.400372 3 O s 14 -2.337610 1 O s
167 -2.054043 6 Cl s 151 1.869714 6 Cl s
44 1.842593 2 C px 204 1.760857 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007142D-01
MO Center= -1.4D+00, 3.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.512239 7 Cl s 223 -4.334305 8 H s
39 2.913960 2 C s 126 2.246605 5 C s
133 2.161558 5 C pz 43 -2.119339 2 C s
131 -2.026507 5 C px 101 -1.846368 4 O s
205 -1.322360 7 Cl px 103 -1.312334 4 O py
Vector 59 Occ=0.000000D+00 E= 3.013999D-01
MO Center= -1.2D-01, 5.1D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.250247 8 H s 130 -9.217032 5 C s
167 -5.993373 6 Cl s 151 2.985305 6 Cl s
39 -2.323185 2 C s 170 1.983412 6 Cl pz
222 1.746876 8 H s 43 -1.730198 2 C s
168 -1.474026 6 Cl px 133 -1.437022 5 C pz
Vector 60 Occ=0.000000D+00 E= 3.180889D-01
MO Center= -3.2D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.585637 5 C s 223 -4.681843 8 H s
204 -4.022934 7 Cl s 126 3.984682 5 C s
101 -3.905734 4 O s 132 1.953477 5 C py
103 -1.757027 4 O py 102 -1.678830 4 O px
43 1.602592 2 C s 131 1.403977 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297707D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.123144 5 C s 204 -4.754867 7 Cl s
167 3.135254 6 Cl s 223 -3.141499 8 H s
131 2.339537 5 C px 151 -2.297713 6 Cl s
170 -1.856439 6 Cl pz 43 1.540386 2 C s
133 -1.530991 5 C pz 205 1.366276 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.427782D-01
MO Center= -1.7D+00, 5.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.401151 1 O s 223 3.282373 8 H s
72 -2.383199 3 O s 17 2.309894 1 O pz
42 2.251888 2 C pz 75 2.175648 3 O pz
204 -2.183105 7 Cl s 131 1.311669 5 C px
68 -1.289560 3 O s 43 -1.271054 2 C s
Vector 63 Occ=0.000000D+00 E= 3.642621D-01
MO Center= -6.5D-01, -4.9D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.451650 5 C s 72 -3.012781 3 O s
42 1.902993 2 C pz 132 1.870242 5 C py
14 1.848465 1 O s 222 -1.776276 8 H s
103 -1.734188 4 O py 17 1.697876 1 O pz
75 1.527727 3 O pz 10 1.069851 1 O s
Vector 64 Occ=0.000000D+00 E= 3.667910D-01
MO Center= -5.4D-01, 1.3D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.714116 8 H s 126 -3.368538 5 C s
133 -2.448431 5 C pz 130 -2.285929 5 C s
17 1.720229 1 O pz 132 -1.642038 5 C py
75 1.509383 3 O pz 42 1.485106 2 C pz
14 1.425097 1 O s 72 -1.417635 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759434D-01
MO Center= -1.7D+00, 5.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.634700 3 O py 133 1.560296 5 C pz
45 -1.386490 2 C py 126 1.212448 5 C s
104 -1.194937 4 O pz 46 -1.152611 2 C pz
15 1.116155 1 O px 131 1.078185 5 C px
223 -1.002462 8 H s 101 0.977827 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777048D-01
MO Center= -1.6D+00, 4.7D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.931547 5 C s 223 -2.532629 8 H s
101 -1.920934 4 O s 73 -1.711885 3 O px
167 1.552104 6 Cl s 204 1.505578 7 Cl s
16 -1.300029 1 O py 44 1.198201 2 C px
130 1.161998 5 C s 102 -1.134421 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890840D-01
MO Center= -2.2D+00, 1.3D+00, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.337527 5 C s 204 -4.112374 7 Cl s
223 -3.884107 8 H s 39 -3.735789 2 C s
101 -2.179626 4 O s 167 2.116428 6 Cl s
126 1.747015 5 C s 44 1.705842 2 C px
133 -1.667900 5 C pz 131 1.631753 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930697D-01
MO Center= -7.8D-01, -3.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.102069 5 C s 223 -6.096950 8 H s
101 -5.512468 4 O s 72 -4.355156 3 O s
167 3.311852 6 Cl s 126 3.060439 5 C s
14 2.801547 1 O s 39 2.463817 2 C s
46 1.974052 2 C pz 222 -1.818375 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964139D-01
MO Center= -1.6D+00, 6.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.926965 1 O s 72 -4.786497 3 O s
223 4.764473 8 H s 130 -3.657173 5 C s
167 -3.455625 6 Cl s 42 2.852501 2 C pz
46 2.547922 2 C pz 101 2.458837 4 O s
39 -2.421967 2 C s 126 -2.117018 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325632D-01
MO Center= -5.9D-02, -1.4D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.552578 5 C px 204 -4.365109 7 Cl s
133 -3.357618 5 C pz 102 -2.260362 4 O px
72 -2.119359 3 O s 97 -2.083922 4 O s
223 2.063174 8 H s 104 1.746401 4 O pz
222 1.640117 8 H s 14 1.584514 1 O s
Vector 71 Occ=0.000000D+00 E= 4.637753D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.443584 2 C s 14 -6.005622 1 O s
72 -5.965189 3 O s 43 4.683754 2 C s
204 -3.361377 7 Cl s 130 3.065614 5 C s
131 1.993815 5 C px 101 1.921519 4 O s
223 -1.575788 8 H s 75 1.450734 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.704931D-01
MO Center= 9.5D-01, -1.2D+00, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.476627 5 C s 101 -7.823757 4 O s
130 3.733130 5 C s 223 -2.546154 8 H s
128 -2.343587 5 C py 204 2.302793 7 Cl s
103 -2.222589 4 O py 131 -2.162669 5 C px
39 2.099897 2 C s 133 1.964536 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216710D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.852562 5 C s 201 2.710996 7 Cl px
130 -2.660572 5 C s 188 -2.419440 7 Cl s
101 1.779116 4 O s 223 1.718990 8 H s
203 -1.519138 7 Cl pz 205 -1.338957 7 Cl px
127 1.326897 5 C px 131 1.063239 5 C px
Vector 74 Occ=0.000000D+00 E= 5.402451D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.838048 2 C s 101 0.777577 4 O s
131 0.697374 5 C px 126 -0.622234 5 C s
215 -0.530761 7 Cl dxy 204 -0.527240 7 Cl s
202 -0.515861 7 Cl py 201 0.497167 7 Cl px
206 0.480295 7 Cl py 214 0.445019 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.676419D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.253384 8 H s 126 -3.197995 5 C s
151 -1.670823 6 Cl s 101 -1.638852 4 O s
122 1.506404 5 C s 128 -1.357975 5 C py
127 -1.118599 5 C px 97 -1.021180 4 O s
221 -0.997051 8 H s 143 0.851884 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.766907D-01
MO Center= 1.6D+00, -7.1D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.371025 5 C s 39 -2.691423 2 C s
101 -2.425699 4 O s 130 -2.019566 5 C s
204 1.271603 7 Cl s 202 -1.189803 7 Cl py
127 -1.110683 5 C px 122 -0.987493 5 C s
14 0.912980 1 O s 132 -0.911302 5 C py
Vector 77 Occ=0.000000D+00 E= 5.851071D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302357 7 Cl py 203 -1.244307 7 Cl pz
201 -0.960158 7 Cl px 207 0.816015 7 Cl pz
206 -0.747064 7 Cl py 199 -0.670740 7 Cl py
200 0.621880 7 Cl pz 205 0.580068 7 Cl px
14 -0.468368 1 O s 198 0.438453 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.881480D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.708115 5 C py 222 -0.674181 8 H s
219 0.650679 7 Cl dzz 130 0.556590 5 C s
217 -0.550614 7 Cl dyy 206 -0.544054 7 Cl py
216 0.546699 7 Cl dxz 202 0.507614 7 Cl py
126 -0.479276 5 C s 39 0.450206 2 C s
Vector 79 Occ=0.000000D+00 E= 5.988504D-01
MO Center= 2.2D-01, 2.3D-02, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.422879 2 C s 126 -4.309899 5 C s
130 3.456387 5 C s 151 2.260750 6 Cl s
35 -2.174538 2 C s 72 -2.006018 3 O s
223 -2.008382 8 H s 122 1.809403 5 C s
14 -1.762556 1 O s 132 1.286801 5 C py
Vector 80 Occ=0.000000D+00 E= 6.153037D-01
MO Center= 1.7D-01, -1.1D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.045859 5 C s 223 -7.615778 8 H s
126 -6.258029 5 C s 39 -4.857373 2 C s
222 -2.605037 8 H s 122 2.539183 5 C s
133 2.231078 5 C pz 72 1.883856 3 O s
35 1.822304 2 C s 167 1.635648 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255087D-01
MO Center= 4.3D-01, 2.3D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.370566 5 C s 223 -1.762522 8 H s
204 -1.632601 7 Cl s 101 -1.435346 4 O s
166 1.246102 6 Cl pz 126 -0.963510 5 C s
170 -0.938616 6 Cl pz 165 0.841792 6 Cl py
203 -0.791323 7 Cl pz 169 -0.736237 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.338809D-01
MO Center= 1.4D+00, -7.3D-01, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.873740 5 C s 204 -3.626907 7 Cl s
126 3.201073 5 C s 223 -3.184491 8 H s
101 -3.089361 4 O s 188 2.190568 7 Cl s
39 1.699836 2 C s 43 1.617206 2 C s
131 1.446038 5 C px 14 -1.377432 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380449D-01
MO Center= 7.0D-01, -4.2D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.485826 5 C s 223 4.523186 8 H s
130 -2.884162 5 C s 122 -2.745804 5 C s
204 -2.367259 7 Cl s 188 1.990777 7 Cl s
133 -1.821481 5 C pz 43 -1.723951 2 C s
140 -1.508052 5 C dxx 143 -1.501544 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.611763D-01
MO Center= -6.8D-01, 6.9D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.054095 5 C s 166 -1.604195 6 Cl pz
222 -1.589428 8 H s 72 1.529348 3 O s
188 1.484936 7 Cl s 41 1.460013 2 C py
223 -1.435968 8 H s 14 -1.142115 1 O s
129 0.860304 5 C pz 167 0.863628 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.725674D-01
MO Center= 9.0D-01, -1.3D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.833753 7 Cl s 204 -5.563499 7 Cl s
130 4.224100 5 C s 187 -2.144018 7 Cl s
39 -1.791263 2 C s 131 1.764076 5 C px
43 1.502882 2 C s 164 -1.494395 6 Cl px
168 1.432279 6 Cl px 205 1.429744 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880793D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.711564 2 C s 188 2.664926 7 Cl s
14 -2.394653 1 O s 204 -2.105809 7 Cl s
126 -1.882839 5 C s 35 -1.717722 2 C s
42 -1.392331 2 C pz 165 1.191581 6 Cl py
56 -1.040333 2 C dyy 130 0.933824 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958107D-01
MO Center= -1.5D-01, 3.0D-01, 6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.245373 2 C s 188 3.118257 7 Cl s
35 -3.083369 2 C s 223 3.065509 8 H s
204 -2.030078 7 Cl s 14 -1.933866 1 O s
53 -1.740427 2 C dxx 72 -1.697601 3 O s
56 -1.544839 2 C dyy 58 -1.509201 2 C dzz
Vector 88 Occ=0.000000D+00 E= 7.033581D-01
MO Center= -1.0D+00, 9.2D-01, 9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.079955 2 C s 14 -3.140440 1 O s
35 -2.538149 2 C s 53 -1.523355 2 C dxx
223 1.413140 8 H s 58 -1.329148 2 C dzz
41 1.272787 2 C py 72 -1.273458 3 O s
17 -1.222070 1 O pz 204 -1.170444 7 Cl s
Vector 89 Occ=0.000000D+00 E= 7.051219D-01
MO Center= -9.5D-01, 5.1D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.047864 2 C s 126 -8.208509 5 C s
72 -4.079646 3 O s 35 -3.325166 2 C s
188 2.740560 7 Cl s 14 -2.495228 1 O s
122 2.454129 5 C s 222 2.348068 8 H s
43 2.208669 2 C s 130 2.135207 5 C s
Vector 90 Occ=0.000000D+00 E= 7.134102D-01
MO Center= -3.3D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.182575 2 C pz 72 -4.570467 3 O s
68 -3.372994 3 O s 14 3.353357 1 O s
39 3.085086 2 C s 10 3.003679 1 O s
130 2.510204 5 C s 151 -2.401447 6 Cl s
223 -1.748502 8 H s 75 1.712081 3 O pz
Vector 91 Occ=0.000000D+00 E= 7.254718D-01
MO Center= 2.0D-01, -4.5D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.043121 2 C s 126 8.840317 5 C s
188 -7.723195 7 Cl s 204 6.983592 7 Cl s
223 -3.866977 8 H s 72 -3.315653 3 O s
35 -3.167579 2 C s 187 2.727257 7 Cl s
122 -2.699641 5 C s 131 -2.289196 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361135D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.149411 2 C s 35 -2.397251 2 C s
126 -2.072088 5 C s 130 2.042182 5 C s
58 -1.542623 2 C dzz 53 -1.440505 2 C dxx
223 -1.224315 8 H s 40 1.212920 2 C px
14 -1.192488 1 O s 151 -1.187315 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.539266D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.735105 8 H s 151 3.297850 6 Cl s
130 -2.522290 5 C s 126 2.421517 5 C s
167 -2.417542 6 Cl s 39 -2.309423 2 C s
14 1.342911 1 O s 188 1.312884 7 Cl s
150 -1.181509 6 Cl s 180 -0.888082 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.676156D-01
MO Center= -2.4D-01, 3.0D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.812675 6 Cl s 223 7.642571 8 H s
130 -6.940613 5 C s 167 -5.212931 6 Cl s
42 -4.683589 2 C pz 72 3.982167 3 O s
126 -3.654686 5 C s 68 2.939672 3 O s
150 -2.890251 6 Cl s 222 2.612744 8 H s
Vector 95 Occ=0.000000D+00 E= 7.841463D-01
MO Center= -1.1D-03, -1.5D-03, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.944488 2 C pz 14 6.329797 1 O s
72 -4.347317 3 O s 151 4.061356 6 Cl s
68 -3.975639 3 O s 10 3.816502 1 O s
222 -3.775770 8 H s 39 -2.801997 2 C s
130 -2.809167 5 C s 223 2.370539 8 H s
Vector 96 Occ=0.000000D+00 E= 7.853159D-01
MO Center= -3.2D-01, -7.5D-02, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.819294 2 C pz 14 5.315758 1 O s
223 4.864745 8 H s 72 -4.035722 3 O s
188 3.494428 7 Cl s 10 3.371139 1 O s
222 3.106424 8 H s 167 -3.069657 6 Cl s
68 -2.798531 3 O s 151 2.721738 6 Cl s
Vector 97 Occ=0.000000D+00 E= 8.187187D-01
MO Center= 2.5D-01, -6.7D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.805285 5 C s 101 -4.546621 4 O s
130 4.409762 5 C s 222 -3.750119 8 H s
223 -3.553916 8 H s 127 -3.176430 5 C px
42 -2.964338 2 C pz 14 -2.475831 1 O s
72 2.211218 3 O s 97 -2.199141 4 O s
Vector 98 Occ=0.000000D+00 E= 8.566632D-01
MO Center= 1.7D+00, -7.9D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.965485 7 Cl s 130 3.549635 5 C s
204 -2.503512 7 Cl s 151 -2.332342 6 Cl s
187 -2.005314 7 Cl s 97 1.835987 4 O s
223 -1.513097 8 H s 217 -1.383734 7 Cl dyy
201 -1.297477 7 Cl px 205 1.236154 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.585985D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.042310 5 C s 10 0.829279 1 O s
42 0.773794 2 C pz 129 -0.771236 5 C pz
223 -0.737053 8 H s 128 0.709338 5 C py
72 -0.693340 3 O s 143 -0.612524 5 C dyy
127 -0.533632 5 C px 142 0.502799 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.768061D-01
MO Center= 1.2D+00, -7.4D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.969443 4 O s 129 2.855072 5 C pz
128 2.741701 5 C py 188 -2.613129 7 Cl s
151 -2.481968 6 Cl s 130 -2.450356 5 C s
126 -2.395725 5 C s 204 2.215641 7 Cl s
221 -1.893488 8 H s 97 1.174897 4 O s
Vector 101 Occ=0.000000D+00 E= 9.655436D-01
MO Center= -2.2D+00, 1.3D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.250309 2 C pz 72 -3.940406 3 O s
14 3.539988 1 O s 68 -2.568363 3 O s
222 2.381450 8 H s 71 1.810289 3 O pz
10 1.638364 1 O s 129 -1.433959 5 C pz
13 1.414985 1 O pz 188 -1.412429 7 Cl s
Vector 102 Occ=0.000000D+00 E= 9.672878D-01
MO Center= -8.6D-01, 7.4D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.703548 1 O s 222 -3.170232 8 H s
188 2.131718 7 Cl s 13 2.032532 1 O pz
14 2.003811 1 O s 35 -2.009392 2 C s
58 -1.989214 2 C dzz 129 1.894665 5 C pz
42 1.867804 2 C pz 68 1.758816 3 O s
Vector 103 Occ=0.000000D+00 E= 9.736729D-01
MO Center= 4.3D-01, -1.4D-01, -3.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.396106 8 H s 151 6.284834 6 Cl s
129 3.602405 5 C pz 188 3.340490 7 Cl s
68 -3.124385 3 O s 128 2.730199 5 C py
101 2.682455 4 O s 150 -2.451597 6 Cl s
126 2.294387 5 C s 58 1.910373 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.979638D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.871280 5 C dxy 142 -0.837661 5 C dxz
140 -0.724002 5 C dxx 144 -0.694609 5 C dyz
215 0.556424 7 Cl dxy 143 0.543446 5 C dyy
99 0.439699 4 O py 218 -0.426899 7 Cl dyz
202 -0.406643 7 Cl py 214 -0.399489 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030681D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.362712 2 C s 10 -5.585007 1 O s
68 -5.598350 3 O s 58 4.484266 2 C dzz
13 -3.948839 1 O pz 71 3.858979 3 O pz
72 -2.946226 3 O s 35 2.886981 2 C s
14 -2.639914 1 O s 151 -2.156030 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065816D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.171852 2 C dyz 12 1.449049 1 O py
70 -1.391675 3 O py 55 0.941897 2 C dxz
126 0.777009 5 C s 54 -0.767513 2 C dxy
11 0.742008 1 O px 58 0.737645 2 C dzz
69 -0.691007 3 O px 204 -0.638611 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099715D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.645209 2 C pz 72 -2.343377 3 O s
55 -2.216706 2 C dxz 14 2.097050 1 O s
11 -1.598528 1 O px 97 -1.535609 4 O s
57 1.297190 2 C dyz 222 1.226600 8 H s
69 1.162954 3 O px 68 -1.127545 3 O s
Vector 108 Occ=0.000000D+00 E= 1.128974D+00
MO Center= -1.6D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.958313 4 O s 126 -5.222409 5 C s
128 3.342911 5 C py 130 -3.258505 5 C s
127 2.742358 5 C px 99 2.671413 4 O py
129 1.963048 5 C pz 223 1.879624 8 H s
97 1.826411 4 O s 98 1.770107 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136551D+00
MO Center= -2.5D+00, 1.2D+00, 6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.361364 3 O s 10 5.168505 1 O s
14 -3.699048 1 O s 43 2.716858 2 C s
97 -2.584031 4 O s 72 -2.459888 3 O s
222 1.886670 8 H s 6 -1.666777 1 O s
64 -1.514533 3 O s 35 -1.424958 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141652D+00
MO Center= -2.5D+00, 1.2D+00, 9.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.517113 3 O s 101 2.285735 4 O s
10 2.233807 1 O s 72 -2.062562 3 O s
128 1.206302 5 C py 43 1.190887 2 C s
127 0.959710 5 C px 64 -0.828264 3 O s
222 -0.812226 8 H s 97 0.791000 4 O s
Vector 111 Occ=0.000000D+00 E= 1.146356D+00
MO Center= -2.7D-01, -5.2D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.577578 4 O s 126 5.300283 5 C s
222 -5.218794 8 H s 130 4.505867 5 C s
223 -3.893923 8 H s 151 2.923691 6 Cl s
129 2.563464 5 C pz 128 2.416228 5 C py
101 -2.295301 4 O s 10 2.213006 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166226D+00
MO Center= -7.3D-01, -2.7D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.984194 5 C s 130 -2.369377 5 C s
188 -2.308476 7 Cl s 97 -1.877259 4 O s
223 1.741433 8 H s 10 -1.688110 1 O s
14 1.633182 1 O s 98 -1.453740 4 O px
72 -1.153495 3 O s 144 1.008707 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171127D+00
MO Center= 2.4D-01, -3.3D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.165853 5 C s 188 -6.614393 7 Cl s
222 -3.264919 8 H s 130 -3.205836 5 C s
127 2.712417 5 C px 128 2.722099 5 C py
122 -2.451259 5 C s 97 2.268466 4 O s
187 2.251300 7 Cl s 151 2.223983 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182529D+00
MO Center= -3.8D-01, -7.9D-01, -7.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.492362 5 C s 223 -2.689381 8 H s
10 2.578308 1 O s 99 1.557247 4 O py
97 1.534848 4 O s 188 1.515389 7 Cl s
14 -1.293454 1 O s 43 1.274867 2 C s
103 -1.009133 4 O py 222 -1.005439 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227740D+00
MO Center= -7.6D-01, -7.5D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.748754 7 Cl s 131 -2.001654 5 C px
133 1.763353 5 C pz 151 1.744929 6 Cl s
221 -1.621099 8 H s 144 1.553752 5 C dyz
98 -1.520627 4 O px 68 1.387708 3 O s
104 -1.311458 4 O pz 14 1.285194 1 O s
Vector 116 Occ=0.000000D+00 E= 1.232762D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.505308 5 C s 12 -1.283952 1 O py
70 -1.281845 3 O py 74 1.032910 3 O py
16 1.019103 1 O py 45 -1.013561 2 C py
97 1.011375 4 O s 204 -0.823250 7 Cl s
223 -0.790529 8 H s 69 -0.669079 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238106D+00
MO Center= -1.7D+00, 3.3D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.469252 1 O s 68 -2.285450 3 O s
14 -2.196263 1 O s 72 2.068415 3 O s
126 -1.706294 5 C s 204 1.548302 7 Cl s
46 -1.423598 2 C pz 131 -1.397977 5 C px
133 1.245798 5 C pz 98 -1.138299 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250709D+00
MO Center= 5.4D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.922790 8 H s 131 0.903453 5 C px
98 0.891809 4 O px 145 -0.873973 5 C dzz
130 0.858122 5 C s 228 -0.755889 8 H py
68 0.728209 3 O s 102 -0.703411 4 O px
142 -0.656072 5 C dxz 167 0.641852 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.287007D+00
MO Center= -1.7D+00, 8.5D-01, 7.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.101963 5 C s 97 4.753639 4 O s
130 2.744928 5 C s 39 2.596052 2 C s
72 -2.349618 3 O s 14 -2.240965 1 O s
43 2.170554 2 C s 10 2.112047 1 O s
68 1.915085 3 O s 204 -1.733390 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.298015D+00
MO Center= 1.4D-01, -9.5D-01, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.982134 4 O s 126 -8.096453 5 C s
128 3.479982 5 C py 127 2.543322 5 C px
129 2.244329 5 C pz 93 -2.158966 4 O s
151 -1.838820 6 Cl s 99 1.665429 4 O py
223 -1.605994 8 H s 130 1.454870 5 C s
Vector 121 Occ=0.000000D+00 E= 1.422397D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.394452 5 C s 129 -3.624703 5 C pz
222 3.248633 8 H s 151 -3.212076 6 Cl s
221 2.851507 8 H s 188 -2.562028 7 Cl s
145 -2.254556 5 C dzz 101 -2.240231 4 O s
128 -2.177681 5 C py 144 -1.626380 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511115D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.261710 2 C pz 10 14.905780 1 O s
68 -14.747437 3 O s 72 -7.219750 3 O s
14 7.097383 1 O s 13 4.147052 1 O pz
71 3.953668 3 O pz 40 -3.429196 2 C px
41 -3.170716 2 C py 6 -2.968811 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531503D+00
MO Center= 4.0D-01, -9.6D-01, -7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.405050 5 C s 122 -4.481118 5 C s
145 -3.545166 5 C dzz 10 -3.244390 1 O s
42 -2.963682 2 C pz 140 -2.978169 5 C dxx
143 -2.808206 5 C dyy 39 -2.581505 2 C s
68 2.482346 3 O s 101 -2.412233 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543023D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.851311 2 C s 25 1.110103 1 O dxy
10 1.072732 1 O s 83 -1.024830 3 O dxy
42 0.855054 2 C pz 72 -0.733147 3 O s
35 -0.664321 2 C s 68 -0.637472 3 O s
58 -0.578416 2 C dzz 151 -0.570824 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548768D+00
MO Center= -2.4D+00, 1.3D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.276853 5 C s 222 -1.271139 8 H s
122 -1.197908 5 C s 42 1.186333 2 C pz
10 1.166143 1 O s 68 -1.144002 3 O s
140 -0.913252 5 C dxx 151 0.844266 6 Cl s
145 -0.810355 5 C dzz 143 -0.675451 5 C dyy
Vector 126 Occ=0.000000D+00 E= 1.559358D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.292474 2 C s 35 -8.188920 2 C s
58 -6.728676 2 C dzz 53 -5.947660 2 C dxx
56 -5.937200 2 C dyy 14 -5.509193 1 O s
72 -4.452004 3 O s 68 2.973619 3 O s
17 -1.977247 1 O pz 75 1.668391 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614649D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.462469 5 C s 122 -4.906791 5 C s
143 -4.710731 5 C dyy 140 -4.395367 5 C dxx
145 -3.957055 5 C dzz 97 2.709112 4 O s
130 -2.595317 5 C s 222 -2.326886 8 H s
188 2.286882 7 Cl s 223 2.007239 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682791D+00
MO Center= 7.4D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.333075 6 Cl s 221 3.680575 8 H s
144 -3.390026 5 C dyz 223 3.133232 8 H s
130 -2.445517 5 C s 229 -2.273606 8 H pz
122 -2.139590 5 C s 39 -2.113896 2 C s
222 1.827810 8 H s 167 -1.708001 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757529D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942249 4 O dxy 116 0.749014 4 O dzz
115 -0.687288 4 O dyz 141 -0.626518 5 C dxy
111 -0.493501 4 O dxx 145 -0.492214 5 C dzz
144 0.438293 5 C dyz 140 0.394200 5 C dxx
228 -0.392321 8 H py 130 0.336652 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787815D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.866059 3 O dxy 25 0.839881 1 O dxy
188 -0.648254 7 Cl s 54 -0.599597 2 C dxy
27 -0.494937 1 O dyy 85 -0.483377 3 O dyy
24 0.444779 1 O dxx 82 0.434236 3 O dxx
26 0.392449 1 O dxz 84 0.360677 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793505D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.858123 6 Cl s 188 1.402669 7 Cl s
39 -1.129941 2 C s 83 -0.913596 3 O dxy
25 -0.907232 1 O dxy 54 0.698514 2 C dxy
167 -0.595883 6 Cl s 56 0.574778 2 C dyy
180 -0.505203 6 Cl dyy 182 -0.502358 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822625D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.387256 7 Cl s 204 -4.770492 7 Cl s
219 -3.228405 7 Cl dzz 217 -3.147921 7 Cl dyy
126 -2.999895 5 C s 214 -2.987376 7 Cl dxx
130 2.582311 5 C s 221 1.772781 8 H s
222 1.728445 8 H s 131 1.602467 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919439D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.028148 7 Cl s 204 -4.329148 7 Cl s
214 -3.899718 7 Cl dxx 217 -3.587962 7 Cl dyy
219 -3.576390 7 Cl dzz 126 -3.008121 5 C s
151 -2.026432 6 Cl s 122 1.736036 5 C s
97 -1.707786 4 O s 130 1.653133 5 C s
Vector 134 Occ=0.000000D+00 E= 1.988937D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.130101 6 Cl s 182 -3.299004 6 Cl dzz
180 -3.278895 6 Cl dyy 177 -3.256007 6 Cl dxx
167 -2.225609 6 Cl s 58 2.178207 2 C dzz
222 -2.022212 8 H s 223 2.009859 8 H s
68 -1.571753 3 O s 130 -1.563151 5 C s
Vector 135 Occ=0.000000D+00 E= 2.032097D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.149156 1 O dyz 86 -1.135665 3 O dyz
151 -1.002189 6 Cl s 41 -0.559744 2 C py
12 0.518931 1 O py 70 0.492049 3 O py
84 -0.454900 3 O dxz 26 0.441411 1 O dxz
25 -0.424068 1 O dxy 87 -0.398087 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037585D+00
MO Center= -1.1D+00, 8.6D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.332299 6 Cl s 177 -3.070665 6 Cl dxx
182 -3.078932 6 Cl dzz 180 -3.061700 6 Cl dyy
223 2.694300 8 H s 58 -2.311004 2 C dzz
167 -2.246649 6 Cl s 10 2.010560 1 O s
130 -1.883402 5 C s 68 1.621878 3 O s
Vector 137 Occ=0.000000D+00 E= 2.060299D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.616833 6 Cl s 113 -1.137412 4 O dxz
114 1.066510 4 O dyy 142 -1.062033 5 C dxz
143 1.030943 5 C dyy 39 -0.971083 2 C s
99 0.846284 4 O py 100 -0.707352 4 O pz
145 -0.606474 5 C dzz 111 -0.582979 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.283397D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.105057 5 C dyz 221 -3.082763 8 H s
151 1.893941 6 Cl s 145 1.813358 5 C dzz
130 -1.772670 5 C s 188 1.586292 7 Cl s
223 1.466691 8 H s 143 1.296969 5 C dyy
115 1.281564 4 O dyz 122 1.211717 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366406D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.895162 2 C dzz 10 -9.527810 1 O s
68 -9.540788 3 O s 35 7.635431 2 C s
13 -4.491469 1 O pz 55 -4.429500 2 C dxz
71 4.300890 3 O pz 57 -4.029528 2 C dyz
39 2.121172 2 C s 69 -1.715481 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383210D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450437 7 Cl py 196 1.349870 7 Cl py
200 1.224253 7 Cl pz 197 -1.139044 7 Cl pz
198 0.897793 7 Cl px 202 0.843889 7 Cl py
195 -0.836158 7 Cl px 203 -0.716140 7 Cl pz
58 -0.684134 2 C dzz 68 0.629292 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450786D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.646830 7 Cl pz 221 -1.634577 8 H s
197 -1.420002 7 Cl pz 199 1.097080 7 Cl py
196 -1.014120 7 Cl py 203 -0.927741 7 Cl pz
144 0.814692 5 C dyz 141 -0.779566 5 C dxy
202 -0.766584 7 Cl py 145 0.668927 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482375D+00
MO Center= -1.3D+00, 8.2D-01, 6.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.548406 2 C dyz 70 -1.483621 3 O py
86 1.454124 3 O dyz 28 1.421508 1 O dyz
12 1.329352 1 O py 42 1.262663 2 C pz
55 -1.120733 2 C dxz 97 -1.086406 4 O s
10 0.953659 1 O s 68 -0.861566 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484278D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.536303 2 C dxz 42 -1.763623 2 C pz
11 1.545976 1 O px 26 1.539969 1 O dxz
57 1.412699 2 C dyz 69 -1.371386 3 O px
58 1.318936 2 C dzz 84 1.321909 3 O dxz
10 -1.282185 1 O s 68 1.230734 3 O s
Vector 144 Occ=0.000000D+00 E= 2.493388D+00
MO Center= 1.3D+00, -5.5D-01, -9.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.219487 4 O s 57 1.710419 2 C dyz
122 -1.019871 5 C s 212 -1.000924 7 Cl dyz
130 0.973976 5 C s 198 0.904409 7 Cl px
127 0.721007 5 C px 195 -0.718300 7 Cl px
223 -0.716116 8 H s 112 0.705872 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501591D+00
MO Center= -4.9D-02, 4.1D-01, 9.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.889606 2 C dxz 42 -1.445988 2 C pz
57 -1.394050 2 C dyz 162 1.385893 6 Cl py
68 1.346699 3 O s 10 -1.300695 1 O s
159 -1.290635 6 Cl py 165 -0.861287 6 Cl py
26 0.815818 1 O dxz 11 0.805927 1 O px
Vector 146 Occ=0.000000D+00 E= 2.504038D+00
MO Center= 2.2D+00, -6.5D-01, -1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.839225 7 Cl dyy 213 -0.737110 7 Cl dzz
217 -0.545563 7 Cl dyy 162 0.527845 6 Cl py
210 -0.526225 7 Cl dxz 57 0.511699 2 C dyz
97 0.502374 4 O s 159 -0.495261 6 Cl py
219 0.492241 7 Cl dzz 55 -0.432033 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521771D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.110092 4 O s 122 -1.317250 5 C s
126 1.214121 5 C s 144 -1.147549 5 C dyz
198 -1.130008 7 Cl px 98 0.978544 4 O px
195 0.950437 7 Cl px 145 -0.944271 5 C dzz
212 -0.894846 7 Cl dyz 143 -0.888288 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536331D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156489 8 H s 130 2.138934 5 C s
161 1.454129 6 Cl px 97 -1.383214 4 O s
158 -1.314849 6 Cl px 58 1.073553 2 C dzz
55 -1.029465 2 C dxz 163 0.987351 6 Cl pz
164 -0.985470 6 Cl px 160 -0.915948 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566687D+00
MO Center= 1.0D+00, -9.3D-01, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.212395 4 O s 126 -3.981006 5 C s
101 1.707264 4 O s 99 1.666109 4 O py
221 -1.515780 8 H s 128 1.421407 5 C py
100 1.191705 4 O pz 115 1.139732 4 O dyz
124 1.129654 5 C py 112 1.092394 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593831D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.995698 7 Cl dxy 215 -0.794968 7 Cl dxy
212 -0.724274 7 Cl dyz 208 -0.688143 7 Cl dxx
218 0.580283 7 Cl dyz 214 0.572769 7 Cl dxx
210 -0.542368 7 Cl dxz 213 0.482796 7 Cl dzz
216 0.437983 7 Cl dxz 219 -0.359579 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606645D+00
MO Center= 3.8D-01, 2.8D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.023351 6 Cl dxy 174 -0.657371 6 Cl dyy
178 -0.656475 6 Cl dxy 175 0.634670 6 Cl dyz
55 0.608356 2 C dxz 171 0.586891 6 Cl dxx
204 0.470763 7 Cl s 177 -0.440623 6 Cl dxx
222 -0.416669 8 H s 181 -0.403460 6 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.622821D+00
MO Center= -3.8D-01, 1.7D-01, 6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.122075 4 O s 151 2.116809 6 Cl s
68 -2.010421 3 O s 58 -1.554458 2 C dzz
222 -1.323971 8 H s 128 1.197022 5 C py
99 1.167996 4 O py 163 1.160344 6 Cl pz
126 -1.146832 5 C s 101 1.121777 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633418D+00
MO Center= 8.1D-02, 2.2D-01, 1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.603145 8 H s 39 1.430625 2 C s
97 -1.120902 4 O s 151 -1.103028 6 Cl s
58 -1.083880 2 C dzz 163 -0.840706 6 Cl pz
166 0.758159 6 Cl pz 129 -0.744005 5 C pz
160 0.732953 6 Cl pz 180 0.723969 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651929D+00
MO Center= 8.9D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.614073 1 O s 173 1.233583 6 Cl dxz
42 1.225732 2 C pz 68 -1.189487 3 O s
172 -1.039226 6 Cl dxy 179 -0.832613 6 Cl dxz
13 0.807348 1 O pz 14 0.803088 1 O s
39 0.775813 2 C s 178 0.710171 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662808D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.701526 2 C s 10 -2.647728 1 O s
58 -2.279074 2 C dzz 14 -1.580137 1 O s
13 -1.400474 1 O pz 6 1.239980 1 O s
55 1.244649 2 C dxz 42 -0.999033 2 C pz
97 -0.983557 4 O s 64 0.975351 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680605D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.740380 3 O s 42 -1.915090 2 C pz
10 -1.708001 1 O s 71 -1.386936 3 O pz
72 1.339862 3 O s 97 1.313799 4 O s
14 -0.905789 1 O s 172 -0.895767 6 Cl dxy
38 -0.875966 2 C pz 173 -0.796199 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709563D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.945971 4 O s 188 -3.589595 7 Cl s
122 -2.396687 5 C s 127 2.014202 5 C px
128 2.008800 5 C py 99 1.941681 4 O py
98 1.780608 4 O px 222 -1.432668 8 H s
101 1.399871 4 O s 221 1.385511 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751735D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.388068 1 O s 68 -8.292056 3 O s
42 7.842635 2 C pz 14 4.342641 1 O s
72 -4.336303 3 O s 13 3.565268 1 O pz
71 3.353123 3 O pz 38 3.030788 2 C pz
40 -1.787116 2 C px 41 -1.623373 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813839D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.626305 4 O s 188 3.109754 7 Cl s
126 -2.493767 5 C s 98 1.525168 4 O px
144 -1.452447 5 C dyz 129 1.309233 5 C pz
99 1.117766 4 O py 128 1.117859 5 C py
204 -1.083330 7 Cl s 219 -1.057396 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829269D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.278245 5 C py 68 -1.219427 3 O s
42 1.157379 2 C pz 10 0.981847 1 O s
125 -0.926368 5 C pz 120 -0.883305 5 C py
129 0.732652 5 C pz 121 0.723844 5 C pz
14 0.716131 1 O s 72 -0.645633 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872361D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.709806 2 C py 33 -1.136066 2 C py
41 -0.820867 2 C py 36 0.766458 2 C px
188 0.657788 7 Cl s 32 -0.504343 2 C px
38 0.486677 2 C pz 28 -0.432981 1 O dyz
42 -0.408685 2 C pz 97 0.405929 4 O s
Vector 162 Occ=0.000000D+00 E= 2.886781D+00
MO Center= 4.9D-01, -6.5D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.143033 4 O s 222 -2.684649 8 H s
151 2.216915 6 Cl s 188 2.116016 7 Cl s
129 1.799054 5 C pz 122 -1.730324 5 C s
128 1.580063 5 C py 98 1.289461 4 O px
144 -1.251896 5 C dyz 99 1.049702 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950080D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.715879 2 C px 32 -1.091051 2 C px
58 -1.084686 2 C dzz 188 -1.082423 7 Cl s
35 -1.038323 2 C s 40 -0.994934 2 C px
223 -0.967867 8 H s 68 0.918895 3 O s
10 0.865809 1 O s 97 -0.796991 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063271D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.907687 4 O s 130 5.118065 5 C s
221 4.858640 8 H s 223 -3.713698 8 H s
101 -3.148848 4 O s 122 -3.036938 5 C s
140 -2.073190 5 C dxx 145 -1.622538 5 C dzz
188 1.570107 7 Cl s 229 -1.543246 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147569D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.812770 3 O s 10 4.514967 1 O s
72 -2.679435 3 O s 14 -2.624794 1 O s
43 2.138088 2 C s 87 -2.027675 3 O dzz
29 -1.923947 1 O dzz 82 -1.868880 3 O dxx
85 -1.835999 3 O dyy 39 1.817398 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176852D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.550384 4 O s 101 -2.749646 4 O s
114 -2.338761 4 O dyy 116 -2.262207 4 O dzz
111 -2.136827 4 O dxx 221 -1.909738 8 H s
93 -1.345629 4 O s 123 -1.240681 5 C px
141 1.237922 5 C dxy 122 1.225007 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221340D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.961198 1 O s 68 -4.673043 3 O s
38 -2.971596 2 C pz 29 -2.212185 1 O dzz
87 2.039486 3 O dzz 27 -1.636398 1 O dyy
24 -1.593225 1 O dxx 82 1.547437 3 O dxx
85 1.491726 3 O dyy 14 -1.439855 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271355D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.325070 2 C dxy 50 -0.684445 2 C dyy
54 -0.656429 2 C dxy 47 0.621376 2 C dxx
49 0.554029 2 C dxz 97 -0.548543 4 O s
222 0.444804 8 H s 223 0.418109 8 H s
56 0.325960 2 C dyy 53 -0.320656 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332363D+00
MO Center= 7.5D-01, -1.1D+00, -9.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.874743 5 C dxy 139 0.836313 5 C dzz
138 -0.622499 5 C dyz 141 -0.575049 5 C dxy
145 -0.529870 5 C dzz 137 -0.479347 5 C dyy
144 0.430770 5 C dyz 68 0.395949 3 O s
134 -0.357441 5 C dxx 48 -0.354334 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345264D+00
MO Center= 5.2D-01, -8.7D-01, -8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.678473 4 O s 221 1.683718 8 H s
144 -1.416100 5 C dyz 123 1.297467 5 C px
151 -1.195997 6 Cl s 101 -1.127619 4 O s
125 -1.095313 5 C pz 198 1.064456 7 Cl px
130 0.980804 5 C s 111 -0.951408 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355426D+00
MO Center= -1.6D+00, 8.1D-01, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.361358 4 O s 48 -1.139221 2 C dxy
130 0.990223 5 C s 10 0.944680 1 O s
221 0.922484 8 H s 223 -0.865615 8 H s
68 0.804486 3 O s 144 -0.784077 5 C dyz
151 0.738001 6 Cl s 123 0.687565 5 C px
Vector 172 Occ=0.000000D+00 E= 3.439438D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.999877 5 C dxz 137 -0.812845 5 C dyy
134 0.680101 5 C dxx 135 -0.578822 5 C dxy
138 0.520433 5 C dyz 142 -0.436851 5 C dxz
140 -0.338246 5 C dxx 141 0.339151 5 C dxy
113 0.335974 4 O dxz 143 0.331919 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.479071D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.666294 4 O s 126 3.344103 5 C s
142 -2.031515 5 C dxz 222 -1.665901 8 H s
128 1.623344 5 C py 122 -1.597183 5 C s
143 -1.485956 5 C dyy 221 -1.460225 8 H s
188 -1.324694 7 Cl s 141 -1.287267 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492207D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.588067 2 C dyz 28 0.730110 1 O dyz
86 0.713912 3 O dyz 49 0.519967 2 C dxz
48 -0.512677 2 C dxy 52 0.495200 2 C dzz
50 -0.353920 2 C dyy 12 0.320675 1 O py
70 -0.317516 3 O py 83 -0.280658 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519414D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.927005 1 O s 68 -2.921962 3 O s
42 2.114987 2 C pz 49 1.645760 2 C dxz
26 0.761075 1 O dxz 51 -0.755966 2 C dyz
87 0.696023 3 O dzz 14 0.682380 1 O s
72 -0.673733 3 O s 24 -0.644434 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562831D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.356732 5 C s 97 -1.718459 4 O s
188 -1.692346 7 Cl s 122 -1.593436 5 C s
221 1.422524 8 H s 145 -1.353828 5 C dzz
143 -1.222433 5 C dyy 135 -1.128921 5 C dxy
136 0.972058 5 C dxz 141 0.861383 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.676415D+00
MO Center= 7.9D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.353927 5 C s 221 2.970304 8 H s
122 -2.859642 5 C s 68 -2.425278 3 O s
10 2.091289 1 O s 125 -2.076313 5 C pz
145 -2.034313 5 C dzz 229 -1.896154 8 H pz
42 1.587471 2 C pz 124 -1.426438 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691459D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.687434 1 O s 68 -12.553297 3 O s
42 8.879986 2 C pz 38 4.818831 2 C pz
13 3.751688 1 O pz 71 3.670837 3 O pz
14 2.904080 1 O s 72 -2.893626 3 O s
40 -2.028861 2 C px 41 -1.829030 2 C py
Vector 179 Occ=0.000000D+00 E= 3.923526D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.159722 8 H s 124 -1.901412 5 C py
126 -1.779748 5 C s 125 -1.647884 5 C pz
144 -1.410326 5 C dyz 135 1.097667 5 C dxy
229 -1.061131 8 H pz 228 -0.929803 8 H py
127 0.867268 5 C px 130 -0.854575 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000180D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.104159 2 C s 58 1.732528 2 C dzz
35 -1.441165 2 C s 52 -1.374753 2 C dzz
55 -1.331498 2 C dxz 57 -1.218481 2 C dyz
56 -1.078694 2 C dyy 53 -1.050096 2 C dxx
49 0.830398 2 C dxz 51 0.774773 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087935D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.037511 1 O s 68 -0.884835 3 O s
42 0.824040 2 C pz 225 0.826525 8 H py
226 -0.699064 8 H pz 229 0.674237 8 H pz
228 -0.662145 8 H py 224 -0.554754 8 H px
227 0.462890 8 H px 39 -0.418537 2 C s
Vector 182 Occ=0.000000D+00 E= 4.227370D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.805286 4 O s 126 -2.511391 5 C s
101 1.322298 4 O s 127 1.281641 5 C px
227 -1.230011 8 H px 221 -1.208610 8 H s
128 1.161924 5 C py 224 1.020521 8 H px
125 0.964642 5 C pz 124 0.932166 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653754D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.828260 7 Cl s 187 6.868772 7 Cl s
214 -4.227624 7 Cl dxx 217 -4.243940 7 Cl dyy
219 -4.235814 7 Cl dzz 186 -3.720203 7 Cl s
204 -3.264425 7 Cl s 208 -3.197501 7 Cl dxx
211 -3.198134 7 Cl dyy 213 -3.199053 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760060D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.813991 6 Cl s 150 6.425761 6 Cl s
182 -4.011003 6 Cl dzz 180 -3.942522 6 Cl dyy
177 -3.892550 6 Cl dxx 149 -3.454049 6 Cl s
171 -2.987131 6 Cl dxx 174 -2.964156 6 Cl dyy
176 -2.944404 6 Cl dzz 223 1.949970 8 H s
Vector 185 Occ=0.000000D+00 E= 4.852286D+00
MO Center= 6.9D-01, -7.3D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.932678 6 Cl s 150 2.690345 6 Cl s
177 -1.617547 6 Cl dxx 180 -1.578749 6 Cl dyy
223 1.519848 8 H s 182 -1.482465 6 Cl dzz
149 -1.437742 6 Cl s 130 -1.413926 5 C s
222 1.335918 8 H s 167 -1.276251 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086586D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.001482 1 O py 66 0.977290 3 O py
4 -0.803906 1 O py 62 -0.783812 3 O py
12 -0.708754 1 O py 70 -0.706903 3 O py
130 0.437972 5 C s 7 0.435516 1 O px
65 0.435803 3 O px 16 0.390077 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120791D+00
MO Center= 7.2D-02, -1.8D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.041142 4 O py 96 -0.885304 4 O pz
91 -0.840184 4 O py 92 0.714543 4 O pz
99 -0.679709 4 O py 94 -0.637987 4 O px
100 0.592774 4 O pz 90 0.514615 4 O px
98 0.442045 4 O px 103 0.385753 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131040D+00
MO Center= -2.4D+00, 1.3D+00, 9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.974402 1 O px 65 0.961166 3 O px
151 0.910752 6 Cl s 39 -0.783922 2 C s
3 -0.769006 1 O px 61 -0.756631 3 O px
130 -0.753136 5 C s 11 -0.747460 1 O px
69 -0.718425 3 O px 150 0.618814 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166189D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.960670 3 O py 8 0.889744 1 O py
62 0.772844 3 O py 4 -0.716292 1 O py
7 0.576221 1 O px 3 -0.461254 1 O px
65 -0.445678 3 O px 70 0.416728 3 O py
151 0.409102 6 Cl s 51 0.399736 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.191896D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.536059 2 C pz 68 -1.523008 3 O s
10 1.462386 1 O s 14 1.030991 1 O s
7 -0.960708 1 O px 65 0.956113 3 O px
72 -0.849495 3 O s 61 -0.765636 3 O px
3 0.760884 1 O px 66 -0.571178 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244922D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.056613 7 Cl s 204 -1.492957 7 Cl s
94 -1.156019 4 O px 96 1.056842 4 O pz
131 0.994314 5 C px 90 0.905357 4 O px
98 0.885730 4 O px 133 -0.813478 5 C pz
92 -0.807167 4 O pz 217 -0.628438 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200631D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944884 2 C pz 67 1.626089 3 O pz
9 1.602865 1 O pz 87 -1.017839 3 O dzz
29 1.005107 1 O dzz 63 -0.891343 3 O pz
5 -0.875626 1 O pz 36 -0.664522 2 C px
37 -0.611387 2 C py 71 0.515314 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.291026D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.606851 5 C s 126 -2.215912 5 C s
124 -1.866004 5 C py 95 -1.721373 4 O py
97 -1.629956 4 O s 143 1.399710 5 C dyy
123 -1.388586 5 C px 94 -1.333271 4 O px
112 -1.287741 4 O dxy 125 -1.200726 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645351D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.182942 2 C dzz 35 6.152516 2 C s
10 -4.640115 1 O s 68 -4.602172 3 O s
39 -3.557169 2 C s 55 -2.464329 2 C dxz
13 -2.431169 1 O pz 71 2.338686 3 O pz
57 -2.270634 2 C dyz 53 1.991775 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765771D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.030296 1 O dxy 77 -0.938322 3 O dxy
79 0.488069 3 O dyy 25 -0.477743 1 O dxy
78 -0.436580 3 O dxz 83 0.435925 3 O dxy
18 0.417184 1 O dxx 21 -0.418367 1 O dyy
76 -0.393794 3 O dxx 20 0.342577 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767495D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.876625 3 O dxy 19 0.839954 1 O dxy
18 -0.537007 1 O dxx 21 0.492945 1 O dyy
76 0.467644 3 O dxx 79 -0.468557 3 O dyy
80 -0.469083 3 O dyz 83 0.408980 3 O dxy
25 -0.391160 1 O dxy 22 0.333000 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855709D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066597 4 O dxy 110 0.810642 4 O dzz
109 -0.778697 4 O dyz 105 -0.573589 4 O dxx
112 -0.544722 4 O dxy 116 -0.413395 4 O dzz
115 0.398180 4 O dyz 111 0.293562 4 O dxx
108 -0.237062 4 O dyy 141 0.177213 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872345D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.969369 3 O dxy 19 0.954400 1 O dxy
83 -0.511593 3 O dxy 25 -0.503376 1 O dxy
21 -0.491188 1 O dyy 79 -0.475563 3 O dyy
18 0.435585 1 O dxx 76 0.437735 3 O dxx
20 0.406072 1 O dxz 78 0.386198 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877043D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.922661 3 O dxy 19 0.913457 1 O dxy
18 -0.503032 1 O dxx 76 -0.488267 3 O dxx
83 -0.486083 3 O dxy 25 -0.482238 1 O dxy
21 0.468109 1 O dyy 79 0.462234 3 O dyy
80 0.411538 3 O dyz 22 0.391891 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905892D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.540703 4 O dxz 113 -0.917351 4 O dxz
109 -0.880217 4 O dyz 221 0.735159 8 H s
130 0.728893 5 C s 142 0.616041 5 C dxz
108 0.481884 4 O dyy 126 -0.453367 5 C s
128 -0.447297 5 C py 101 -0.424650 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037618D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.154640 1 O dyz 80 -1.152636 3 O dyz
28 -0.760806 1 O dyz 86 0.758987 3 O dyz
19 -0.394316 1 O dxy 78 -0.381524 3 O dxz
20 0.360796 1 O dxz 23 0.356706 1 O dzz
81 -0.357789 3 O dzz 77 0.345775 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.075146D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033954 4 O dxz 108 -0.975164 4 O dyy
113 -0.726140 4 O dxz 114 0.685933 4 O dyy
105 0.520551 4 O dxx 110 0.455141 4 O dzz
111 -0.364160 4 O dxx 142 -0.339211 5 C dxz
143 0.336785 5 C dyy 116 -0.322243 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078309D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.182151 2 C dzz 10 -1.500847 1 O s
35 1.497459 2 C s 68 -1.468048 3 O s
78 -1.202967 3 O dxz 20 1.177708 1 O dxz
84 0.904245 3 O dxz 55 -0.801105 2 C dxz
26 -0.777122 1 O dxz 13 -0.760030 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.219311D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.501689 4 O dyz 97 -1.364573 4 O s
115 -1.240006 4 O dyz 140 0.850979 5 C dxx
144 -0.754746 5 C dyz 100 -0.750391 4 O pz
111 0.736065 4 O dxx 105 -0.707243 4 O dxx
130 0.607923 5 C s 99 -0.571845 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295424D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.379630 3 O s 10 4.292418 1 O s
42 3.786584 2 C pz 38 2.647583 2 C pz
14 2.136610 1 O s 72 -2.099514 3 O s
71 1.940376 3 O pz 13 1.882363 1 O pz
87 -0.858465 3 O dzz 40 -0.852965 2 C px
Vector 206 Occ=0.000000D+00 E= 7.312789D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.859072 4 O s 145 -1.730736 5 C dzz
126 1.690050 5 C s 106 -1.638078 4 O dxy
143 -1.580912 5 C dyy 112 1.425214 4 O dxy
98 1.357884 4 O px 221 1.289162 8 H s
144 -1.280872 5 C dyz 99 1.204020 4 O py
Vector 207 Occ=0.000000D+00 E= 7.358775D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.576215 2 C dyz 80 -1.134005 3 O dyz
86 1.114497 3 O dyz 22 -1.108000 1 O dyz
28 1.087552 1 O dyz 55 0.707049 2 C dxz
70 -0.673229 3 O py 12 0.656127 1 O py
20 -0.556123 1 O dxz 54 -0.550805 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367423D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.640381 2 C dxz 78 -1.243282 3 O dxz
84 1.244202 3 O dxz 20 -1.131100 1 O dxz
26 1.112813 1 O dxz 57 -0.957531 2 C dyz
22 0.780019 1 O dyz 28 -0.778902 1 O dyz
69 -0.748210 3 O px 11 0.652320 1 O px
Vector 209 Occ=0.000000D+00 E= 7.484953D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.074027 2 C s 35 1.877669 2 C s
68 1.553152 3 O s 10 1.526999 1 O s
50 -1.350453 2 C dyy 47 -1.343386 2 C dxx
53 -1.048858 2 C dxx 56 -1.049308 2 C dyy
9 -0.718451 1 O pz 67 0.690423 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.920486D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.824745 5 C s 122 6.368589 5 C s
134 -3.110266 5 C dxx 137 -3.120355 5 C dyy
139 -3.093580 5 C dzz 140 -2.591774 5 C dxx
143 -2.520071 5 C dyy 145 -2.493271 5 C dzz
118 -1.761691 5 C s 130 -1.422083 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076373D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.514530 2 C s 35 4.933831 2 C s
58 -3.844898 2 C dzz 52 -3.195438 2 C dzz
53 -2.998911 2 C dxx 56 -2.999233 2 C dyy
47 -2.950728 2 C dxx 50 -2.945350 2 C dyy
31 -1.693385 2 C s 14 -1.609574 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446121D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935150 7 Cl s 188 4.803637 7 Cl s
185 -3.136104 7 Cl s 208 -2.604056 7 Cl dxx
211 -2.601188 7 Cl dyy 213 -2.602152 7 Cl dzz
217 -1.969189 7 Cl dyy 219 -1.965815 7 Cl dzz
214 -1.954405 7 Cl dxx 204 -1.520984 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458465D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961767 6 Cl s 151 4.617495 6 Cl s
148 -3.135892 6 Cl s 171 -2.598074 6 Cl dxx
174 -2.596157 6 Cl dyy 176 -2.596323 6 Cl dzz
177 -1.937009 6 Cl dxx 180 -1.941401 6 Cl dyy
182 -1.941366 6 Cl dzz 149 1.350416 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775816D+01
MO Center= 3.9D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.411854 4 O s 97 5.787871 4 O s
105 -3.152261 4 O dxx 108 -3.150332 4 O dyy
110 -3.155058 4 O dzz 111 -2.528887 4 O dxx
116 -2.528165 4 O dzz 114 -2.510117 4 O dyy
89 -1.895008 4 O s 101 -1.902961 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778531D+01
MO Center= -2.4D+00, 1.2D+00, 9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.529553 3 O s 6 5.198341 1 O s
68 3.846329 3 O s 10 3.393184 1 O s
93 -2.369657 4 O s 76 -2.317828 3 O dxx
79 -2.317918 3 O dyy 81 -2.288450 3 O dzz
18 -2.166952 1 O dxx 21 -2.165780 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789951D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.788244 1 O s 68 -6.557589 3 O s
6 5.259103 1 O s 64 -4.968763 3 O s
42 3.063450 2 C pz 23 -2.424343 1 O dzz
18 -2.400447 1 O dxx 21 -2.400911 1 O dyy
81 2.302226 3 O dzz 76 2.277417 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593782D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369003 7 Cl py 190 2.345641 7 Cl py
194 -2.005691 7 Cl pz 191 -1.985913 7 Cl pz
196 -1.664239 7 Cl py 192 -1.480726 7 Cl px
189 -1.466123 7 Cl px 197 1.409044 7 Cl pz
195 1.040211 7 Cl px 199 0.864614 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605213D+01
MO Center= 9.5D-01, -5.7D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.496414 6 Cl py 153 2.471508 6 Cl py
159 -1.752192 6 Cl py 194 1.345713 7 Cl pz
191 1.333856 7 Cl pz 193 1.288809 7 Cl py
190 1.277431 7 Cl py 155 1.170675 6 Cl px
152 1.159044 6 Cl px 197 -0.953923 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611046D+01
MO Center= 1.9D+00, -4.8D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.011305 7 Cl pz 191 1.994582 7 Cl pz
193 1.976943 7 Cl py 190 1.960503 7 Cl py
156 -1.611270 6 Cl py 153 -1.596043 6 Cl py
197 -1.431092 7 Cl pz 196 -1.406477 7 Cl py
159 1.135792 6 Cl py 157 1.032638 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620701D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.798138 6 Cl px 152 2.774148 6 Cl px
158 -1.986914 6 Cl px 157 1.934482 6 Cl pz
154 1.917878 6 Cl pz 160 -1.372638 6 Cl pz
161 1.075737 6 Cl px 223 -0.874895 8 H s
163 0.731029 6 Cl pz 130 0.724027 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651764D+01
MO Center= 2.7D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.524049 6 Cl pz 154 2.509301 6 Cl pz
160 -1.829439 6 Cl pz 156 1.718683 6 Cl py
153 1.708658 6 Cl py 155 -1.617396 6 Cl px
152 -1.607941 6 Cl px 159 -1.246162 6 Cl py
158 1.172940 6 Cl px 163 1.024596 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689668D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118723 7 Cl px 192 3.121748 7 Cl px
195 -2.366460 7 Cl px 198 1.554779 7 Cl px
191 -1.398942 7 Cl pz 194 -1.400295 7 Cl pz
197 1.061513 7 Cl pz 190 0.764533 7 Cl py
193 0.765272 7 Cl py 200 -0.697764 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512277D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.830278 5 C s 122 5.445114 5 C s
118 -4.496464 5 C s 140 -3.124003 5 C dxx
145 -2.933585 5 C dzz 143 -2.880806 5 C dyy
134 -2.721585 5 C dxx 139 -2.731724 5 C dzz
137 -2.698443 5 C dyy 117 2.533794 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545963D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.030993 2 C s 35 5.338073 2 C s
31 -4.530991 2 C s 53 -3.337140 2 C dxx
56 -3.350206 2 C dyy 47 -2.805710 2 C dxx
50 -2.804873 2 C dyy 58 -2.598558 2 C dzz
52 -2.560998 2 C dzz 30 2.542233 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691453D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892881 4 O s 93 5.239827 4 O s
89 -4.250213 4 O s 88 2.666197 4 O s
111 -2.345655 4 O dxx 114 -2.331292 4 O dyy
116 -2.340044 4 O dzz 105 -2.289121 4 O dxx
108 -2.288259 4 O dyy 110 -2.291388 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709670D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.962079 3 O s 68 3.830906 3 O s
6 3.719919 1 O s 10 3.349780 1 O s
60 -3.124884 3 O s 2 -2.906257 1 O s
59 1.954992 3 O s 1 1.818187 1 O s
76 -1.697321 3 O dxx 79 -1.697126 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762586D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.974268 1 O s 68 -6.688472 3 O s
6 3.564398 1 O s 42 3.312345 2 C pz
64 -3.301654 3 O s 2 -3.195827 1 O s
60 2.987418 3 O s 24 -2.039602 1 O dxx
27 -2.040397 1 O dyy 1 1.987297 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212376D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976072 7 Cl s 185 -1.762921 7 Cl s
183 -1.553046 7 Cl s 187 1.105018 7 Cl s
188 1.079646 7 Cl s 186 0.782109 7 Cl s
208 -0.616637 7 Cl dxx 211 -0.616060 7 Cl dyy
213 -0.616258 7 Cl dzz 217 -0.438268 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213614D+02
MO Center= 2.4D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976016 6 Cl s 148 -1.762603 6 Cl s
146 -1.553033 6 Cl s 150 1.111326 6 Cl s
151 1.040558 6 Cl s 149 0.782628 6 Cl s
171 -0.615601 6 Cl dxx 174 -0.615206 6 Cl dyy
176 -0.615224 6 Cl dzz 177 -0.431820 6 Cl dxx
center of mass
--------------
x = 0.02740234 y = 0.00163225 z = -0.00160888
moments of inertia (a.u.)
------------------
2107.572069218066 1021.665226302074 1174.371870585454
1021.665226302074 3362.526557173881 -781.833935657944
1174.371870585454 -781.833935657944 2906.349400205809
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.815895 -0.422531 -0.422531 0.029166
1 0 1 0 0.027013 0.022799 0.022799 -0.018585
1 0 0 1 -1.175363 -0.589067 -0.589067 0.002770
2 2 0 0 -51.392773 -540.273254 -540.273254 1029.153735
2 1 1 0 2.637414 255.288583 255.288583 -507.939751
2 1 0 1 5.113100 292.301251 292.301251 -579.489401
2 0 2 0 -46.945063 -229.545438 -229.545438 412.145812
2 0 1 1 -5.493808 -196.463937 -196.463937 387.434065
2 0 0 2 -57.333977 -344.144360 -344.144360 630.954742
Line search:
step= 1.00 grad=-1.0D-05 hess= 1.5D-05 energy= -1223.187695 mode=accept
new step= 1.00 predicted energy= -1223.187695
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43774522 1.78802155 0.04268011
2 C 6.0000 -2.62276989 1.53213121 1.15957671
3 O 8.0000 -2.93839002 1.32752090 2.26046257
4 O 8.0000 0.32617272 -2.12298985 -1.61265964
5 C 6.0000 0.98311696 -1.29403682 -1.10962124
6 Cl 17.0000 0.22836317 0.35890838 1.53728583
7 Cl 17.0000 2.68015589 -0.87232760 -1.86795058
8 H 1.0000 0.80822796 -0.65069485 -0.20083040
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4587472180
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0291664083 -0.0185846637 0.0027703283
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 366.7
Time prior to 1st pass: 366.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876952486 -1.56D+03 8.35D-07 1.97D-08 372.1
d= 0,ls=0.0,diis 2 -1223.1876952405 8.13D-09 5.66D-07 1.08D-07 377.3
Total DFT energy = -1223.187695240505
One electron energy = -2374.008245246313
Coulomb energy = 903.954782762402
Exchange-Corr. energy = -93.592979974573
Nuclear repulsion energy = 340.458747217980
Numeric. integr. density = 72.000003723557
Total iterative time = 10.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014151D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907583D+01
MO Center= -2.4D+00, 1.8D+00, 4.6D-02, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552310 1 O s 2 0.463094 1 O s
10 0.040144 1 O s
Vector 4 Occ=2.000000D+00 E=-1.907553D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552309 3 O s 60 0.463110 3 O s
68 0.038934 3 O s
Vector 5 Occ=2.000000D+00 E=-1.905601D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463490 4 O s
97 0.033166 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023283D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453204 2 C s
39 0.087967 2 C s 35 0.031629 2 C s
Vector 7 Occ=2.000000D+00 E=-1.018994D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565113 5 C s 118 0.453580 5 C s
126 0.069285 5 C s 122 0.029492 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329219D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500770 7 Cl s
184 -0.327286 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199982D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091793D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095636 7 Cl px 191 -0.503803 7 Cl pz
192 0.296252 7 Cl px 190 0.259649 7 Cl py
194 -0.136225 7 Cl pz 193 0.070207 7 Cl py
195 0.046963 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085488D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855776 7 Cl py 191 -0.713067 7 Cl pz
189 -0.530693 7 Cl px 193 0.231341 7 Cl py
194 -0.192762 7 Cl pz 192 -0.143462 7 Cl px
196 0.036280 7 Cl py 197 -0.030230 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084217D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871852 7 Cl pz 190 0.850133 7 Cl py
194 0.235680 7 Cl pz 193 0.229809 7 Cl py
189 0.199428 7 Cl px 192 0.053910 7 Cl px
197 0.036854 7 Cl pz 196 0.035934 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958557D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.822866 6 Cl pz 153 0.717081 6 Cl py
152 -0.575249 6 Cl px 157 0.222459 6 Cl pz
156 0.193861 6 Cl py 155 -0.155518 6 Cl px
160 0.035000 6 Cl pz 159 0.030502 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957991D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.919702 6 Cl px 154 0.801967 6 Cl pz
155 0.248633 6 Cl px 157 0.216804 6 Cl pz
153 -0.182489 6 Cl py 156 -0.049334 6 Cl py
158 0.039077 6 Cl px 160 0.034078 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957653D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.987318 6 Cl py 152 0.587826 6 Cl px
154 -0.449457 6 Cl pz 156 0.266908 6 Cl py
155 0.158911 6 Cl px 157 -0.121505 6 Cl pz
159 0.041931 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032144D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337706 1 O s 64 0.321315 3 O s
35 0.317786 2 C s 39 0.181364 2 C s
10 0.151104 1 O s 68 0.141675 3 O s
31 -0.126574 2 C s 2 -0.116299 1 O s
60 -0.110686 3 O s 30 -0.087250 2 C s
Vector 17 Occ=2.000000D+00 E=-9.917223D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.375593 3 O s 6 0.360421 1 O s
68 -0.241550 3 O s 10 0.234614 1 O s
34 -0.160457 2 C pz 38 -0.151735 2 C pz
60 0.127625 3 O s 2 -0.122463 1 O s
67 0.091941 3 O pz 9 0.090127 1 O pz
Vector 18 Occ=2.000000D+00 E=-9.901848D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494016 4 O s 97 0.280100 4 O s
122 0.222992 5 C s 89 -0.167144 4 O s
88 -0.108740 4 O s 126 0.102925 5 C s
118 -0.096169 5 C s 95 0.085451 4 O py
124 -0.079585 5 C py 120 -0.072196 5 C py
Vector 19 Occ=2.000000D+00 E=-6.955735D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671748 7 Cl s 186 -0.376373 7 Cl s
188 0.267540 7 Cl s 185 -0.209030 7 Cl s
122 0.121439 5 C s 184 0.102266 7 Cl s
93 -0.094649 4 O s 214 0.077142 7 Cl dxx
123 0.074537 5 C px 204 0.070338 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474482D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669257 6 Cl s 149 -0.388934 6 Cl s
151 0.345045 6 Cl s 148 -0.217312 6 Cl s
147 0.106226 6 Cl s 167 0.081022 6 Cl s
122 0.077859 5 C s 223 -0.067212 8 H s
130 0.060475 5 C s 182 0.057472 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.780021D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435879 5 C s 97 -0.242844 4 O s
93 -0.227240 4 O s 187 -0.204753 7 Cl s
126 0.159100 5 C s 150 -0.151944 6 Cl s
221 0.142928 8 H s 188 -0.142162 7 Cl s
118 -0.134033 5 C s 220 0.120606 8 H s
Vector 22 Occ=2.000000D+00 E=-4.367535D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414423 2 C s 10 -0.319965 1 O s
68 -0.317284 3 O s 6 -0.259383 1 O s
64 -0.257751 3 O s 9 0.203233 1 O pz
67 -0.197717 3 O pz 5 0.152707 1 O pz
63 -0.148484 3 O pz 39 0.140088 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951615D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.252129 1 O pz 67 0.245454 3 O pz
10 -0.214748 1 O s 68 0.215761 3 O s
38 -0.202590 2 C pz 64 0.188819 3 O s
6 -0.187333 1 O s 5 0.179707 1 O pz
63 0.174978 3 O pz 13 0.162743 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.865804D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237854 2 C py 8 0.217856 1 O py
66 0.215282 3 O py 12 0.171605 1 O py
33 0.169275 2 C py 70 0.170050 3 O py
4 0.147704 1 O py 62 0.145998 3 O py
41 0.117529 2 C py 36 0.087804 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833267D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236722 2 C px 7 0.222215 1 O px
65 0.211203 3 O px 11 0.176867 1 O px
32 0.168907 2 C px 69 0.162435 3 O px
3 0.150573 1 O px 61 0.143780 3 O px
40 0.111742 2 C px 37 -0.097894 2 C py
Vector 26 Occ=2.000000D+00 E=-3.771703D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252113 4 O px 97 -0.224828 4 O s
125 -0.198533 5 C pz 90 0.177661 4 O px
93 -0.173942 4 O s 98 0.174585 4 O px
95 0.161809 4 O py 124 -0.151462 5 C py
121 -0.140579 5 C pz 221 -0.134271 8 H s
Vector 27 Occ=2.000000D+00 E=-3.489343D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241009 7 Cl px 96 0.223195 4 O pz
123 -0.219057 5 C px 100 0.170986 4 O pz
95 0.168156 4 O py 189 -0.156789 7 Cl px
92 0.155904 4 O pz 119 -0.149698 5 C px
187 0.146184 7 Cl s 188 0.144048 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.227632D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236918 4 O py 96 -0.198276 4 O pz
99 0.192670 4 O py 124 0.168594 5 C py
100 -0.161724 4 O pz 91 0.160415 4 O py
94 -0.148605 4 O px 125 -0.139754 5 C pz
92 -0.134281 4 O pz 98 -0.121397 4 O px
Vector 29 Occ=2.000000D+00 E=-2.442256D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.291435 3 O py 8 0.289384 1 O py
70 -0.239374 3 O py 12 0.237178 1 O py
62 -0.199344 3 O py 4 0.197900 1 O py
65 -0.104111 3 O px 7 0.103498 1 O px
57 -0.093066 2 C dyz 69 -0.085430 3 O px
Vector 30 Occ=2.000000D+00 E=-2.418375D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.299437 1 O px 65 -0.286628 3 O px
11 0.243364 1 O px 69 -0.236929 3 O px
3 0.205009 1 O px 61 -0.195611 3 O px
66 0.124097 3 O py 8 -0.109430 1 O py
70 0.100587 3 O py 55 -0.097492 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.959938D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374864 7 Cl py 200 -0.309920 7 Cl pz
202 0.248521 7 Cl py 198 -0.233222 7 Cl px
190 -0.231466 7 Cl py 203 -0.205523 7 Cl pz
191 0.191335 7 Cl pz 196 0.173327 7 Cl py
201 -0.154278 7 Cl px 189 0.144047 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.919070D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404880 7 Cl pz 199 0.271015 7 Cl py
203 0.264870 7 Cl pz 191 -0.253055 7 Cl pz
197 0.191052 7 Cl pz 202 0.186761 7 Cl py
190 -0.167745 7 Cl py 196 0.126392 7 Cl py
96 0.115176 4 O pz 198 -0.099943 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.842008D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294760 7 Cl px 199 0.277199 7 Cl py
94 0.220324 4 O px 98 0.208059 4 O px
96 -0.196873 4 O pz 189 -0.186422 7 Cl px
201 0.180582 7 Cl px 100 -0.178564 4 O pz
202 0.179426 7 Cl py 190 -0.172803 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.873571D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.409766 6 Cl px 164 0.323108 6 Cl px
162 -0.288617 6 Cl py 152 -0.260141 6 Cl px
165 -0.224662 6 Cl py 130 -0.207387 5 C s
158 0.194604 6 Cl px 153 0.182898 6 Cl py
223 0.179759 8 H s 159 -0.136739 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.631617D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.427312 6 Cl pz 166 0.322634 6 Cl pz
154 -0.269375 6 Cl pz 161 0.248109 6 Cl px
160 0.201244 6 Cl pz 164 0.189528 6 Cl px
152 -0.157301 6 Cl px 162 0.157871 6 Cl py
126 0.123644 5 C s 158 0.117707 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.458448D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.406346 6 Cl py 165 0.303863 6 Cl py
163 -0.266732 6 Cl pz 153 -0.256483 6 Cl py
161 0.208276 6 Cl px 166 -0.197840 6 Cl pz
159 0.191769 6 Cl py 154 0.168052 6 Cl pz
164 0.157243 6 Cl px 152 -0.131473 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.457797D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390339 5 C py 129 -0.317887 5 C pz
124 0.250732 5 C py 127 -0.236307 5 C px
99 -0.212049 4 O py 103 -0.207903 4 O py
125 -0.208936 5 C pz 132 0.207267 5 C py
95 -0.188737 4 O py 133 -0.189456 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.024823D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.988498 2 C s 39 1.916969 2 C s
223 1.506399 8 H s 72 -1.304733 3 O s
14 -1.128115 1 O s 130 -1.073991 5 C s
44 -0.573375 2 C px 35 -0.384547 2 C s
75 0.373510 3 O pz 17 -0.331278 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.128814D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.452170 7 Cl s 223 -2.207843 8 H s
205 -1.442030 7 Cl px 130 -1.355313 5 C s
131 -1.153220 5 C px 133 1.059657 5 C pz
207 0.692971 7 Cl pz 126 -0.625424 5 C s
167 0.565295 6 Cl s 101 0.384606 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301922D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.490206 8 H s 130 -3.099478 5 C s
133 -1.656088 5 C pz 167 -1.273317 6 Cl s
132 -1.176264 5 C py 101 -1.002429 4 O s
222 0.682862 8 H s 43 -0.664865 2 C s
204 -0.572615 7 Cl s 39 -0.567287 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553315D-01
MO Center= -1.5D+00, 6.3D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.232955 5 C s 101 1.123336 4 O s
223 1.023247 8 H s 204 -0.898013 7 Cl s
46 0.890773 2 C pz 14 0.844958 1 O s
131 0.790374 5 C px 72 -0.772692 3 O s
205 0.723746 7 Cl px 45 0.570515 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571329D-01
MO Center= -2.3D+00, 1.3D+00, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.356770 1 O s 72 -2.028228 3 O s
46 1.781803 2 C pz 223 1.236329 8 H s
130 -1.117512 5 C s 42 1.014331 2 C pz
45 -0.842955 2 C py 41 -0.597198 2 C py
167 -0.576366 6 Cl s 101 0.444375 4 O s
Vector 43 Occ=0.000000D+00 E= 1.591884D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.476870 3 O s 44 0.919219 2 C px
14 -0.911533 1 O s 46 -0.904214 2 C pz
40 0.710378 2 C px 223 -0.602727 8 H s
42 -0.486281 2 C pz 39 -0.394884 2 C s
15 -0.384294 1 O px 36 0.351130 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608302D-01
MO Center= -8.1D-01, 1.6D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.739209 5 C s 101 -1.494531 4 O s
204 1.408624 7 Cl s 131 -1.335276 5 C px
14 1.145223 1 O s 72 -1.021293 3 O s
46 0.954625 2 C pz 205 -0.856529 7 Cl px
132 -0.785448 5 C py 130 -0.685411 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674933D-01
MO Center= 3.9D-01, 1.5D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.859427 5 C s 223 -4.179989 8 H s
167 1.967855 6 Cl s 101 -1.414323 4 O s
204 -1.136755 7 Cl s 170 -1.035079 6 Cl pz
44 -1.015258 2 C px 205 0.613143 7 Cl px
131 0.597723 5 C px 43 -0.497895 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744720D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.431039 4 O s 126 -1.337861 5 C s
45 -1.176692 2 C py 132 0.727259 5 C py
46 -0.509141 2 C pz 205 0.474149 7 Cl px
167 -0.451584 6 Cl s 133 0.413334 5 C pz
207 -0.398871 7 Cl pz 131 0.374447 5 C px
Vector 47 Occ=0.000000D+00 E= 1.788693D-01
MO Center= 1.3D+00, -4.7D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.906210 8 H s 130 1.782984 5 C s
72 -1.258643 3 O s 43 1.064111 2 C s
46 0.929686 2 C pz 39 0.868123 2 C s
101 -0.740850 4 O s 44 0.700271 2 C px
207 -0.686813 7 Cl pz 206 0.668592 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967334D-01
MO Center= 7.8D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.510313 8 H s 130 2.469904 5 C s
43 1.896099 2 C s 44 1.598801 2 C px
206 -1.432947 7 Cl py 132 1.418501 5 C py
133 0.994215 5 C pz 167 -0.966047 6 Cl s
14 -0.855169 1 O s 207 -0.723520 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.060175D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.143924 8 H s 130 -4.118416 5 C s
131 1.413681 5 C px 43 -1.329194 2 C s
205 -1.332303 7 Cl px 207 -1.276802 7 Cl pz
101 1.267639 4 O s 167 -1.012240 6 Cl s
170 0.922711 6 Cl pz 44 -0.868010 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132781D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.733044 5 C pz 204 1.201267 7 Cl s
39 -1.032584 2 C s 207 -1.030330 7 Cl pz
131 -0.901386 5 C px 223 -0.843692 8 H s
206 0.816079 7 Cl py 132 -0.805897 5 C py
72 0.614563 3 O s 188 0.512685 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252539D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.606410 5 C px 170 -1.211200 6 Cl pz
130 1.170979 5 C s 44 1.055361 2 C px
204 -0.994389 7 Cl s 43 0.813165 2 C s
223 -0.780178 8 H s 126 -0.709019 5 C s
45 -0.574003 2 C py 101 0.570582 4 O s
Vector 52 Occ=0.000000D+00 E= 2.316603D-01
MO Center= 2.0D-01, 3.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.083146 5 C s 204 -2.343488 7 Cl s
39 2.195253 2 C s 132 1.512730 5 C py
169 -1.115220 6 Cl py 205 1.083871 7 Cl px
222 -1.036481 8 H s 223 -1.004377 8 H s
168 -0.913451 6 Cl px 72 -0.825741 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473390D-01
MO Center= -1.2D-02, -4.8D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.217361 5 C s 204 -6.617112 7 Cl s
223 -3.427451 8 H s 131 3.241175 5 C px
133 -2.373122 5 C pz 205 1.877569 7 Cl px
206 1.641914 7 Cl py 167 1.214790 6 Cl s
188 1.161887 7 Cl s 169 -1.001695 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483738D-01
MO Center= -1.3D+00, 7.5D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.264483 2 C s 130 3.455992 5 C s
204 -3.042116 7 Cl s 14 -2.909128 1 O s
72 -2.813048 3 O s 43 1.971713 2 C s
35 -1.626445 2 C s 131 1.579696 5 C px
75 1.472779 3 O pz 17 -1.299218 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524222D-01
MO Center= 2.6D-01, -4.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.821870 5 C s 223 -10.955132 8 H s
133 3.227519 5 C pz 39 -2.262609 2 C s
132 1.952262 5 C py 222 -1.923002 8 H s
167 1.761508 6 Cl s 14 1.354294 1 O s
126 -1.304567 5 C s 43 -1.038942 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752272D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.707149 7 Cl s 130 -6.251747 5 C s
188 -3.258362 7 Cl s 205 -3.178828 7 Cl px
223 -3.102694 8 H s 131 -2.966129 5 C px
207 1.825546 7 Cl pz 133 1.500238 5 C pz
167 1.079463 6 Cl s 43 1.012389 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789460D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.859949 2 C s 223 -5.810776 8 H s
130 3.627117 5 C s 168 3.091865 6 Cl px
72 -2.400351 3 O s 14 -2.337580 1 O s
167 -2.054059 6 Cl s 151 1.869721 6 Cl s
44 1.842611 2 C px 204 1.760941 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007140D-01
MO Center= -1.4D+00, 3.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.512631 7 Cl s 223 -4.332625 8 H s
39 2.913782 2 C s 126 2.246561 5 C s
133 2.161458 5 C pz 43 -2.119503 2 C s
131 -2.026576 5 C px 101 -1.846205 4 O s
205 -1.322541 7 Cl px 103 -1.312262 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014001D-01
MO Center= -1.2D-01, 5.1D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.251112 8 H s 130 -9.217587 5 C s
167 -5.993493 6 Cl s 151 2.985277 6 Cl s
39 -2.323428 2 C s 170 1.983407 6 Cl pz
222 1.746936 8 H s 43 -1.730037 2 C s
168 -1.474106 6 Cl px 133 -1.437377 5 C pz
Vector 60 Occ=0.000000D+00 E= 3.180897D-01
MO Center= -3.2D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.585197 5 C s 223 -4.681431 8 H s
204 -4.022644 7 Cl s 126 3.984837 5 C s
101 -3.905750 4 O s 132 1.953568 5 C py
103 -1.757105 4 O py 102 -1.678858 4 O px
43 1.602384 2 C s 131 1.403854 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297711D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.123780 5 C s 204 -4.755082 7 Cl s
167 3.135290 6 Cl s 223 -3.141815 8 H s
131 2.339604 5 C px 151 -2.297710 6 Cl s
170 -1.856441 6 Cl pz 43 1.540394 2 C s
133 -1.530854 5 C pz 205 1.366340 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.427779D-01
MO Center= -1.7D+00, 5.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.401157 1 O s 223 3.282569 8 H s
72 -2.383209 3 O s 17 2.309924 1 O pz
42 2.251896 2 C pz 75 2.175647 3 O pz
204 -2.183177 7 Cl s 131 1.311690 5 C px
68 -1.289567 3 O s 43 -1.271039 2 C s
Vector 63 Occ=0.000000D+00 E= 3.642627D-01
MO Center= -6.5D-01, -4.9D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.450268 5 C s 72 -3.013361 3 O s
42 1.903594 2 C pz 132 1.869676 5 C py
14 1.849118 1 O s 222 -1.774836 8 H s
103 -1.733957 4 O py 17 1.698562 1 O pz
75 1.528287 3 O pz 10 1.070180 1 O s
Vector 64 Occ=0.000000D+00 E= 3.667919D-01
MO Center= -5.4D-01, 1.3D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.714722 8 H s 126 -3.369583 5 C s
133 -2.448502 5 C pz 130 -2.285756 5 C s
17 1.719525 1 O pz 132 -1.642801 5 C py
75 1.508796 3 O pz 42 1.484331 2 C pz
14 1.424248 1 O s 72 -1.416477 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759430D-01
MO Center= -1.7D+00, 5.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.634794 3 O py 133 1.560196 5 C pz
45 -1.386706 2 C py 126 1.212116 5 C s
104 -1.194805 4 O pz 46 -1.152502 2 C pz
15 1.116116 1 O px 131 1.078156 5 C px
223 -1.002237 8 H s 101 0.978141 4 O s
Vector 66 Occ=0.000000D+00 E= 3.777045D-01
MO Center= -1.6D+00, 4.7D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.931700 5 C s 223 -2.532484 8 H s
101 -1.920579 4 O s 73 -1.711903 3 O px
167 1.551962 6 Cl s 204 1.505507 7 Cl s
16 -1.299913 1 O py 44 1.198186 2 C px
130 1.161811 5 C s 102 -1.134491 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890836D-01
MO Center= -2.2D+00, 1.3D+00, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.336490 5 C s 204 -4.112793 7 Cl s
223 -3.882805 8 H s 39 -3.736401 2 C s
101 -2.178653 4 O s 167 2.115643 6 Cl s
126 1.746510 5 C s 44 1.706037 2 C px
133 -1.667836 5 C pz 131 1.632000 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930703D-01
MO Center= -7.8D-01, -3.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.102751 5 C s 223 -6.096664 8 H s
101 -5.512489 4 O s 72 -4.356199 3 O s
167 3.311395 6 Cl s 126 3.060736 5 C s
14 2.803412 1 O s 39 2.462601 2 C s
46 1.974663 2 C pz 222 -1.818418 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964140D-01
MO Center= -1.6D+00, 6.8D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.926218 1 O s 72 -4.785424 3 O s
223 4.766317 8 H s 130 -3.659202 5 C s
167 -3.456569 6 Cl s 42 2.852114 2 C pz
46 2.547448 2 C pz 101 2.460405 4 O s
39 -2.422398 2 C s 126 -2.118148 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325642D-01
MO Center= -5.9D-02, -1.4D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.552789 5 C px 204 -4.365344 7 Cl s
133 -3.357782 5 C pz 102 -2.260314 4 O px
72 -2.119342 3 O s 97 -2.083860 4 O s
223 2.063501 8 H s 104 1.746530 4 O pz
222 1.640210 8 H s 14 1.584468 1 O s
Vector 71 Occ=0.000000D+00 E= 4.637743D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.443793 2 C s 14 -6.005849 1 O s
72 -5.965252 3 O s 43 4.683894 2 C s
204 -3.361129 7 Cl s 130 3.066211 5 C s
131 1.993529 5 C px 101 1.920534 4 O s
223 -1.576183 8 H s 75 1.450769 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.704969D-01
MO Center= 9.5D-01, -1.2D+00, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.476752 5 C s 101 -7.823892 4 O s
130 3.732541 5 C s 223 -2.545742 8 H s
128 -2.343788 5 C py 204 2.303007 7 Cl s
103 -2.222601 4 O py 131 -2.162664 5 C px
39 2.098513 2 C s 133 1.964449 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216776D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.852690 5 C s 201 2.711012 7 Cl px
130 -2.660487 5 C s 188 -2.419442 7 Cl s
101 1.779038 4 O s 223 1.718908 8 H s
203 -1.519150 7 Cl pz 205 -1.338963 7 Cl px
127 1.326904 5 C px 131 1.063178 5 C px
Vector 74 Occ=0.000000D+00 E= 5.402548D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.838214 2 C s 101 0.777545 4 O s
131 0.697309 5 C px 126 -0.622229 5 C s
215 -0.530750 7 Cl dxy 204 -0.527200 7 Cl s
202 -0.515898 7 Cl py 201 0.497173 7 Cl px
206 0.480294 7 Cl py 214 0.445014 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.676467D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.253673 8 H s 126 -3.197456 5 C s
151 -1.670899 6 Cl s 101 -1.639046 4 O s
122 1.506257 5 C s 128 -1.357969 5 C py
127 -1.118747 5 C px 97 -1.021224 4 O s
221 -0.997187 8 H s 143 0.851809 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.766955D-01
MO Center= 1.6D+00, -7.1D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.371668 5 C s 39 -2.691710 2 C s
101 -2.425392 4 O s 130 -2.019252 5 C s
204 1.271291 7 Cl s 202 -1.189946 7 Cl py
127 -1.110472 5 C px 122 -0.987807 5 C s
14 0.913158 1 O s 132 -0.911267 5 C py
Vector 77 Occ=0.000000D+00 E= 5.851136D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.302422 7 Cl py 203 -1.244346 7 Cl pz
201 -0.960161 7 Cl px 207 0.816031 7 Cl pz
206 -0.747152 7 Cl py 199 -0.670770 7 Cl py
200 0.621898 7 Cl pz 205 0.580103 7 Cl px
14 -0.468500 1 O s 198 0.438464 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.881579D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.708064 5 C py 222 -0.674131 8 H s
219 0.650719 7 Cl dzz 130 0.556613 5 C s
217 -0.550626 7 Cl dyy 216 0.546682 7 Cl dxz
206 -0.543879 7 Cl py 202 0.507328 7 Cl py
126 -0.479198 5 C s 39 0.449944 2 C s
Vector 79 Occ=0.000000D+00 E= 5.988525D-01
MO Center= 2.2D-01, 2.3D-02, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.423394 2 C s 126 -4.309341 5 C s
130 3.455136 5 C s 151 2.260792 6 Cl s
35 -2.174741 2 C s 72 -2.006231 3 O s
223 -2.007372 8 H s 122 1.809176 5 C s
14 -1.762644 1 O s 132 1.286590 5 C py
Vector 80 Occ=0.000000D+00 E= 6.153054D-01
MO Center= 1.7D-01, -1.1D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.045477 5 C s 223 -7.615388 8 H s
126 -6.258472 5 C s 39 -4.856654 2 C s
222 -2.605012 8 H s 122 2.539328 5 C s
133 2.231107 5 C pz 72 1.883749 3 O s
35 1.822052 2 C s 167 1.635452 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255108D-01
MO Center= 4.3D-01, 2.3D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.369399 5 C s 223 -1.762517 8 H s
204 -1.631187 7 Cl s 101 -1.434142 4 O s
166 1.246325 6 Cl pz 126 -0.965945 5 C s
170 -0.938674 6 Cl pz 165 0.841792 6 Cl py
203 -0.791113 7 Cl pz 169 -0.736165 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.338865D-01
MO Center= 1.4D+00, -7.3D-01, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.875756 5 C s 204 -3.626839 7 Cl s
126 3.198375 5 C s 223 -3.186347 8 H s
101 -3.089387 4 O s 188 2.190327 7 Cl s
39 1.699246 2 C s 43 1.617682 2 C s
131 1.445980 5 C px 14 -1.377421 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380482D-01
MO Center= 7.0D-01, -4.2D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.486577 5 C s 223 4.522604 8 H s
130 -2.882703 5 C s 122 -2.746031 5 C s
204 -2.368151 7 Cl s 188 1.991290 7 Cl s
133 -1.821678 5 C pz 43 -1.723531 2 C s
140 -1.508152 5 C dxx 143 -1.501670 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.611762D-01
MO Center= -6.8D-01, 6.9D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.053909 5 C s 166 -1.604239 6 Cl pz
222 -1.589394 8 H s 72 1.529377 3 O s
188 1.484678 7 Cl s 41 1.460023 2 C py
223 -1.435931 8 H s 14 -1.142125 1 O s
129 0.860294 5 C pz 167 0.863636 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.725698D-01
MO Center= 9.0D-01, -1.3D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.833300 7 Cl s 204 -5.563095 7 Cl s
130 4.224015 5 C s 187 -2.143867 7 Cl s
39 -1.791963 2 C s 131 1.763925 5 C px
43 1.502857 2 C s 164 -1.494459 6 Cl px
168 1.432355 6 Cl px 205 1.429637 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.880791D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.711281 2 C s 188 2.664985 7 Cl s
14 -2.394575 1 O s 204 -2.105825 7 Cl s
126 -1.882602 5 C s 35 -1.717632 2 C s
42 -1.392313 2 C pz 165 1.191550 6 Cl py
56 -1.040306 2 C dyy 130 0.934024 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958123D-01
MO Center= -1.5D-01, 3.0D-01, 6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.246849 2 C s 188 3.118372 7 Cl s
35 -3.083856 2 C s 223 3.065487 8 H s
204 -2.030249 7 Cl s 14 -1.934463 1 O s
53 -1.740698 2 C dxx 72 -1.697924 3 O s
56 -1.545040 2 C dyy 58 -1.509466 2 C dzz
Vector 88 Occ=0.000000D+00 E= 7.033584D-01
MO Center= -1.0D+00, 9.2D-01, 9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.079369 2 C s 14 -3.140180 1 O s
35 -2.537963 2 C s 53 -1.523239 2 C dxx
223 1.412457 8 H s 58 -1.329049 2 C dzz
41 1.272636 2 C py 72 -1.273697 3 O s
17 -1.221913 1 O pz 204 -1.170151 7 Cl s
Vector 89 Occ=0.000000D+00 E= 7.051226D-01
MO Center= -9.5D-01, 5.1D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.048610 2 C s 126 -8.207680 5 C s
72 -4.079973 3 O s 35 -3.325382 2 C s
188 2.739860 7 Cl s 14 -2.495305 1 O s
122 2.453892 5 C s 222 2.347754 8 H s
43 2.208817 2 C s 130 2.135054 5 C s
Vector 90 Occ=0.000000D+00 E= 7.134106D-01
MO Center= -3.3D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.182782 2 C pz 72 -4.570672 3 O s
68 -3.373107 3 O s 14 3.353497 1 O s
39 3.085268 2 C s 10 3.003812 1 O s
130 2.510405 5 C s 151 -2.401507 6 Cl s
223 -1.748833 8 H s 75 1.712157 3 O pz
Vector 91 Occ=0.000000D+00 E= 7.254746D-01
MO Center= 2.0D-01, -4.5D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.041323 2 C s 126 8.841112 5 C s
188 -7.723984 7 Cl s 204 6.984085 7 Cl s
223 -3.866830 8 H s 72 -3.315021 3 O s
35 -3.167060 2 C s 187 2.727540 7 Cl s
122 -2.699879 5 C s 131 -2.289375 5 C px
Vector 92 Occ=0.000000D+00 E= 7.361126D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.149037 2 C s 35 -2.397136 2 C s
126 -2.072579 5 C s 130 2.042283 5 C s
58 -1.542569 2 C dzz 53 -1.440436 2 C dxx
223 -1.224143 8 H s 40 1.212959 2 C px
14 -1.192544 1 O s 151 -1.187300 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.539261D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.734967 8 H s 151 3.297763 6 Cl s
130 -2.522284 5 C s 126 2.421477 5 C s
167 -2.417421 6 Cl s 39 -2.309380 2 C s
14 1.342850 1 O s 188 1.312707 7 Cl s
150 -1.181477 6 Cl s 180 -0.888076 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.676162D-01
MO Center= -2.4D-01, 3.0D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.812506 6 Cl s 223 7.642688 8 H s
130 -6.940498 5 C s 167 -5.212978 6 Cl s
42 -4.683780 2 C pz 72 3.982236 3 O s
126 -3.654732 5 C s 68 2.939786 3 O s
150 -2.890193 6 Cl s 222 2.613157 8 H s
Vector 95 Occ=0.000000D+00 E= 7.841498D-01
MO Center= -7.3D-03, 3.6D-03, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.959967 2 C pz 14 6.344084 1 O s
72 -4.357984 3 O s 151 4.069216 6 Cl s
68 -3.983002 3 O s 10 3.825493 1 O s
222 -3.767017 8 H s 39 -2.808696 2 C s
130 -2.814839 5 C s 223 2.384458 8 H s
Vector 96 Occ=0.000000D+00 E= 7.853186D-01
MO Center= -3.2D-01, -8.0D-02, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.800673 2 C pz 14 5.298765 1 O s
223 4.858144 8 H s 72 -4.024081 3 O s
188 3.496835 7 Cl s 10 3.360906 1 O s
222 3.116665 8 H s 167 -3.065611 6 Cl s
68 -2.787850 3 O s 151 2.710470 6 Cl s
Vector 97 Occ=0.000000D+00 E= 8.187221D-01
MO Center= 2.5D-01, -6.7D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.805314 5 C s 101 -4.546577 4 O s
130 4.409837 5 C s 222 -3.750297 8 H s
223 -3.553861 8 H s 127 -3.176471 5 C px
42 -2.963924 2 C pz 14 -2.475484 1 O s
72 2.210927 3 O s 97 -2.199093 4 O s
Vector 98 Occ=0.000000D+00 E= 8.566711D-01
MO Center= 1.7D+00, -7.9D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.964938 7 Cl s 130 3.549036 5 C s
204 -2.503174 7 Cl s 151 -2.332657 6 Cl s
187 -2.005096 7 Cl s 97 1.836203 4 O s
223 -1.512990 8 H s 217 -1.383616 7 Cl dyy
201 -1.297392 7 Cl px 205 1.236040 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.586036D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.042613 5 C s 10 0.829239 1 O s
42 0.773695 2 C pz 129 -0.771230 5 C pz
223 -0.737151 8 H s 128 0.709340 5 C py
72 -0.693264 3 O s 143 -0.612557 5 C dyy
127 -0.533646 5 C px 142 0.502760 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.768105D-01
MO Center= 1.2D+00, -7.4D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.969459 4 O s 129 2.854898 5 C pz
128 2.741577 5 C py 188 -2.613675 7 Cl s
151 -2.481814 6 Cl s 130 -2.450736 5 C s
126 -2.395763 5 C s 204 2.215875 7 Cl s
221 -1.893494 8 H s 97 1.174663 4 O s
Vector 101 Occ=0.000000D+00 E= 9.655417D-01
MO Center= -2.2D+00, 1.3D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.251925 2 C pz 72 -3.941176 3 O s
14 3.541608 1 O s 68 -2.567649 3 O s
222 2.377889 8 H s 71 1.809997 3 O pz
10 1.640854 1 O s 129 -1.431887 5 C pz
13 1.416325 1 O pz 188 -1.410224 7 Cl s
Vector 102 Occ=0.000000D+00 E= 9.672879D-01
MO Center= -8.6D-01, 7.4D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.702685 1 O s 222 -3.170212 8 H s
188 2.131838 7 Cl s 13 2.031702 1 O pz
14 2.000943 1 O s 35 -2.010091 2 C s
58 -1.990006 2 C dzz 129 1.894732 5 C pz
42 1.864317 2 C pz 68 1.761542 3 O s
Vector 103 Occ=0.000000D+00 E= 9.736758D-01
MO Center= 4.3D-01, -1.4D-01, -3.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.397440 8 H s 151 6.285141 6 Cl s
129 3.603236 5 C pz 188 3.341320 7 Cl s
68 -3.123498 3 O s 128 2.730799 5 C py
101 2.682902 4 O s 150 -2.451669 6 Cl s
126 2.294958 5 C s 58 1.909803 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.979707D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.871285 5 C dxy 142 -0.837649 5 C dxz
140 -0.723995 5 C dxx 144 -0.694609 5 C dyz
215 0.556428 7 Cl dxy 143 0.543436 5 C dyy
99 0.439696 4 O py 218 -0.426904 7 Cl dyz
202 -0.406643 7 Cl py 214 -0.399493 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030680D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.362702 2 C s 10 -5.584997 1 O s
68 -5.598325 3 O s 58 4.484250 2 C dzz
13 -3.948818 1 O pz 71 3.858970 3 O pz
72 -2.946232 3 O s 35 2.886967 2 C s
14 -2.639900 1 O s 151 -2.156131 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065815D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.171858 2 C dyz 12 1.449034 1 O py
70 -1.391675 3 O py 55 0.941907 2 C dxz
126 0.777051 5 C s 54 -0.767514 2 C dxy
11 0.742004 1 O px 58 0.737637 2 C dzz
69 -0.691007 3 O px 204 -0.638604 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099713D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.645227 2 C pz 72 -2.343393 3 O s
55 -2.216705 2 C dxz 14 2.097078 1 O s
11 -1.598517 1 O px 97 -1.535502 4 O s
57 1.297205 2 C dyz 222 1.226547 8 H s
69 1.162960 3 O px 68 -1.127549 3 O s
Vector 108 Occ=0.000000D+00 E= 1.128973D+00
MO Center= -1.6D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.958220 4 O s 126 -5.222455 5 C s
128 3.342854 5 C py 130 -3.258302 5 C s
127 2.742257 5 C px 99 2.671421 4 O py
129 1.963056 5 C pz 223 1.879500 8 H s
97 1.826409 4 O s 98 1.770134 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136551D+00
MO Center= -2.5D+00, 1.2D+00, 6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.361560 3 O s 10 5.168555 1 O s
14 -3.698920 1 O s 43 2.716884 2 C s
97 -2.583463 4 O s 72 -2.459994 3 O s
222 1.886249 8 H s 6 -1.666764 1 O s
64 -1.514586 3 O s 35 -1.424964 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141650D+00
MO Center= -2.5D+00, 1.2D+00, 9.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.517229 3 O s 101 2.285957 4 O s
10 2.233857 1 O s 72 -2.062641 3 O s
128 1.206079 5 C py 43 1.190982 2 C s
127 0.959648 5 C px 64 -0.828308 3 O s
222 -0.811751 8 H s 97 0.790436 4 O s
Vector 111 Occ=0.000000D+00 E= 1.146357D+00
MO Center= -2.7D-01, -5.2D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.577671 4 O s 126 5.299670 5 C s
222 -5.218685 8 H s 130 4.506055 5 C s
223 -3.893966 8 H s 151 2.923485 6 Cl s
129 2.563476 5 C pz 128 2.416163 5 C py
101 -2.295297 4 O s 10 2.212466 1 O s
Vector 112 Occ=0.000000D+00 E= 1.166226D+00
MO Center= -7.3D-01, -2.7D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.980961 5 C s 130 -2.368321 5 C s
188 -2.306002 7 Cl s 97 -1.878099 4 O s
223 1.741222 8 H s 10 -1.688683 1 O s
14 1.633348 1 O s 98 -1.453799 4 O px
72 -1.153985 3 O s 144 1.008363 5 C dyz
Vector 113 Occ=0.000000D+00 E= 1.171130D+00
MO Center= 2.4D-01, -3.3D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.166992 5 C s 188 -6.615256 7 Cl s
222 -3.265042 8 H s 130 -3.206019 5 C s
127 2.712648 5 C px 128 2.722243 5 C py
122 -2.451451 5 C s 97 2.268549 4 O s
187 2.251601 7 Cl s 151 2.224379 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182528D+00
MO Center= -3.8D-01, -7.9D-01, -7.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.492766 5 C s 223 -2.689510 8 H s
10 2.578162 1 O s 99 1.557219 4 O py
97 1.534660 4 O s 188 1.516086 7 Cl s
14 -1.293423 1 O s 43 1.274946 2 C s
103 -1.009188 4 O py 222 -1.005144 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227739D+00
MO Center= -7.6D-01, -7.5D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.748529 7 Cl s 131 -2.001492 5 C px
133 1.763223 5 C pz 151 1.744808 6 Cl s
221 -1.620927 8 H s 144 1.553592 5 C dyz
98 -1.520493 4 O px 68 1.387987 3 O s
104 -1.311354 4 O pz 14 1.285433 1 O s
Vector 116 Occ=0.000000D+00 E= 1.232761D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.505402 5 C s 12 -1.283964 1 O py
70 -1.281821 3 O py 74 1.032901 3 O py
16 1.019121 1 O py 45 -1.013549 2 C py
97 1.011362 4 O s 204 -0.823322 7 Cl s
223 -0.790572 8 H s 69 -0.669066 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238105D+00
MO Center= -1.7D+00, 3.3D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.469201 1 O s 68 -2.285325 3 O s
14 -2.196186 1 O s 72 2.068327 3 O s
126 -1.706385 5 C s 204 1.548603 7 Cl s
46 -1.423529 2 C pz 131 -1.398217 5 C px
133 1.245970 5 C pz 98 -1.138513 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250710D+00
MO Center= 5.4D-01, -1.2D+00, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.922810 8 H s 131 0.903396 5 C px
98 0.891734 4 O px 145 -0.873956 5 C dzz
130 0.858132 5 C s 228 -0.755905 8 H py
68 0.728152 3 O s 102 -0.703375 4 O px
142 -0.656092 5 C dxz 167 0.641810 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.287006D+00
MO Center= -1.7D+00, 8.5D-01, 7.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.101049 5 C s 97 4.752270 4 O s
130 2.744753 5 C s 39 2.596181 2 C s
72 -2.349674 3 O s 14 -2.241168 1 O s
43 2.170674 2 C s 10 2.112114 1 O s
68 1.915202 3 O s 204 -1.733459 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.298016D+00
MO Center= 1.4D-01, -9.5D-01, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.982723 4 O s 126 -8.097142 5 C s
128 3.480149 5 C py 127 2.543472 5 C px
129 2.244405 5 C pz 93 -2.159063 4 O s
151 -1.838797 6 Cl s 99 1.665544 4 O py
223 -1.606160 8 H s 130 1.455191 5 C s
Vector 121 Occ=0.000000D+00 E= 1.422401D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.394468 5 C s 129 -3.624699 5 C pz
222 3.248610 8 H s 151 -3.212096 6 Cl s
221 2.851500 8 H s 188 -2.562069 7 Cl s
145 -2.254553 5 C dzz 101 -2.240194 4 O s
128 -2.177671 5 C py 144 -1.626386 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511114D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.261839 2 C pz 10 14.905967 1 O s
68 -14.747491 3 O s 72 -7.219883 3 O s
14 7.097377 1 O s 13 4.147111 1 O pz
71 3.953674 3 O pz 40 -3.429227 2 C px
41 -3.170743 2 C py 6 -2.968839 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531507D+00
MO Center= 4.0D-01, -9.6D-01, -7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.404737 5 C s 122 -4.480988 5 C s
145 -3.545082 5 C dzz 10 -3.243802 1 O s
140 -2.978061 5 C dxx 42 -2.963033 2 C pz
143 -2.808134 5 C dyy 39 -2.581945 2 C s
68 2.481672 3 O s 101 -2.412220 4 O s
Vector 124 Occ=0.000000D+00 E= 1.543022D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.851834 2 C s 25 1.110099 1 O dxy
10 1.072931 1 O s 83 -1.024850 3 O dxy
42 0.855196 2 C pz 72 -0.733332 3 O s
35 -0.664498 2 C s 68 -0.637552 3 O s
58 -0.578563 2 C dzz 151 -0.570912 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548766D+00
MO Center= -2.4D+00, 1.3D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.277746 5 C s 222 -1.271185 8 H s
122 -1.198311 5 C s 42 1.186157 2 C pz
10 1.165935 1 O s 68 -1.143869 3 O s
140 -0.913504 5 C dxx 151 0.844519 6 Cl s
145 -0.810667 5 C dzz 143 -0.675691 5 C dyy
Vector 126 Occ=0.000000D+00 E= 1.559356D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.292416 2 C s 35 -8.188896 2 C s
58 -6.728651 2 C dzz 53 -5.947644 2 C dxx
56 -5.937183 2 C dyy 14 -5.509267 1 O s
72 -4.451900 3 O s 68 2.973786 3 O s
17 -1.977264 1 O pz 75 1.668365 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614656D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.462554 5 C s 122 -4.906833 5 C s
143 -4.710763 5 C dyy 140 -4.395410 5 C dxx
145 -3.957087 5 C dzz 97 2.709162 4 O s
130 -2.595297 5 C s 222 -2.326907 8 H s
188 2.286861 7 Cl s 223 2.007210 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682794D+00
MO Center= 7.4D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.333085 6 Cl s 221 3.680574 8 H s
144 -3.390042 5 C dyz 223 3.133228 8 H s
130 -2.445526 5 C s 229 -2.273596 8 H pz
122 -2.139577 5 C s 39 -2.113827 2 C s
222 1.827807 8 H s 167 -1.708000 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757530D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942249 4 O dxy 116 0.749014 4 O dzz
115 -0.687287 4 O dyz 141 -0.626521 5 C dxy
111 -0.493500 4 O dxx 145 -0.492215 5 C dzz
144 0.438294 5 C dyz 140 0.394208 5 C dxx
228 -0.392324 8 H py 130 0.336654 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787813D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.866047 3 O dxy 25 0.839882 1 O dxy
188 -0.648097 7 Cl s 54 -0.599592 2 C dxy
27 -0.494944 1 O dyy 85 -0.483376 3 O dyy
24 0.444785 1 O dxx 82 0.434236 3 O dxx
26 0.392452 1 O dxz 84 0.360673 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793503D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.858137 6 Cl s 188 1.402271 7 Cl s
39 -1.129933 2 C s 83 -0.913603 3 O dxy
25 -0.907253 1 O dxy 54 0.698525 2 C dxy
167 -0.595865 6 Cl s 56 0.574772 2 C dyy
180 -0.505204 6 Cl dyy 182 -0.502359 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822630D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.386962 7 Cl s 204 -4.770354 7 Cl s
219 -3.228310 7 Cl dzz 217 -3.147824 7 Cl dyy
126 -2.999715 5 C s 214 -2.987261 7 Cl dxx
130 2.582248 5 C s 221 1.772853 8 H s
222 1.728444 8 H s 131 1.602421 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919444D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.028441 7 Cl s 204 -4.329293 7 Cl s
214 -3.899812 7 Cl dxx 217 -3.588058 7 Cl dyy
219 -3.576487 7 Cl dzz 126 -3.008252 5 C s
151 -2.026591 6 Cl s 122 1.736034 5 C s
97 -1.707765 4 O s 130 1.653239 5 C s
Vector 134 Occ=0.000000D+00 E= 1.988936D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.129738 6 Cl s 182 -3.298885 6 Cl dzz
180 -3.278777 6 Cl dyy 177 -3.255887 6 Cl dxx
167 -2.225523 6 Cl s 58 2.178287 2 C dzz
222 -2.022169 8 H s 223 2.009771 8 H s
68 -1.571812 3 O s 130 -1.563057 5 C s
Vector 135 Occ=0.000000D+00 E= 2.032094D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.149160 1 O dyz 86 -1.135680 3 O dyz
151 -1.002087 6 Cl s 41 -0.559751 2 C py
12 0.518925 1 O py 70 0.492060 3 O py
84 -0.454886 3 O dxz 26 0.441391 1 O dxz
25 -0.424067 1 O dxy 87 -0.398082 3 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037584D+00
MO Center= -1.1D+00, 8.6D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.332667 6 Cl s 177 -3.070783 6 Cl dxx
182 -3.079052 6 Cl dzz 180 -3.061819 6 Cl dyy
223 2.694376 8 H s 58 -2.310939 2 C dzz
167 -2.246729 6 Cl s 10 2.010520 1 O s
130 -1.883446 5 C s 68 1.621849 3 O s
Vector 137 Occ=0.000000D+00 E= 2.060301D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.616766 6 Cl s 113 -1.137415 4 O dxz
114 1.066514 4 O dyy 142 -1.062038 5 C dxz
143 1.030947 5 C dyy 39 -0.971077 2 C s
99 0.846288 4 O py 100 -0.707357 4 O pz
145 -0.606478 5 C dzz 111 -0.582981 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.283400D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.105100 5 C dyz 221 -3.082822 8 H s
151 1.893921 6 Cl s 145 1.813399 5 C dzz
130 -1.772675 5 C s 188 1.586338 7 Cl s
223 1.466696 8 H s 143 1.296993 5 C dyy
115 1.281574 4 O dyz 122 1.211752 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366404D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.895211 2 C dzz 10 -9.527814 1 O s
68 -9.540864 3 O s 35 7.635464 2 C s
13 -4.491472 1 O pz 55 -4.429507 2 C dxz
71 4.300920 3 O pz 57 -4.029547 2 C dyz
39 2.121164 2 C s 69 -1.715497 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383224D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450440 7 Cl py 196 1.349876 7 Cl py
200 1.224252 7 Cl pz 197 -1.139045 7 Cl pz
198 0.897800 7 Cl px 202 0.843890 7 Cl py
195 -0.836165 7 Cl px 203 -0.716137 7 Cl pz
58 -0.683514 2 C dzz 68 0.628761 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450797D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.646812 7 Cl pz 221 -1.634576 8 H s
197 -1.419993 7 Cl pz 199 1.097067 7 Cl py
196 -1.014110 7 Cl py 203 -0.927730 7 Cl pz
144 0.814664 5 C dyz 141 -0.779548 5 C dxy
202 -0.766571 7 Cl py 145 0.668922 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482376D+00
MO Center= -1.3D+00, 8.2D-01, 6.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.549784 2 C dyz 70 -1.484176 3 O py
86 1.454667 3 O dyz 28 1.422063 1 O dyz
12 1.329951 1 O py 42 1.262270 2 C pz
55 -1.119495 2 C dxz 97 -1.085824 4 O s
10 0.953435 1 O s 68 -0.861183 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484276D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.536967 2 C dxz 42 -1.764266 2 C pz
11 1.546232 1 O px 26 1.540241 1 O dxz
57 1.411183 2 C dyz 69 -1.371553 3 O px
58 1.318729 2 C dzz 84 1.322142 3 O dxz
10 -1.282635 1 O s 68 1.231252 3 O s
Vector 144 Occ=0.000000D+00 E= 2.493397D+00
MO Center= 1.3D+00, -5.5D-01, -9.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.220301 4 O s 57 1.709475 2 C dyz
122 -1.020088 5 C s 212 -1.000940 7 Cl dyz
130 0.974013 5 C s 198 0.904532 7 Cl px
127 0.721179 5 C px 195 -0.718415 7 Cl px
223 -0.716157 8 H s 112 0.706106 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501593D+00
MO Center= -4.9D-02, 4.1D-01, 9.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.888825 2 C dxz 42 -1.445301 2 C pz
57 -1.392931 2 C dyz 162 1.386591 6 Cl py
68 1.346432 3 O s 10 -1.300308 1 O s
159 -1.291288 6 Cl py 165 -0.861723 6 Cl py
26 0.815526 1 O dxz 11 0.805608 1 O px
Vector 146 Occ=0.000000D+00 E= 2.504051D+00
MO Center= 2.2D+00, -6.5D-01, -1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.839491 7 Cl dyy 213 -0.737264 7 Cl dzz
217 -0.545759 7 Cl dyy 162 0.526293 6 Cl py
210 -0.526664 7 Cl dxz 57 0.512505 2 C dyz
97 0.502196 4 O s 159 -0.493815 6 Cl py
219 0.492326 7 Cl dzz 55 -0.433506 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521782D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.110204 4 O s 122 -1.317215 5 C s
126 1.213936 5 C s 144 -1.147500 5 C dyz
198 -1.129917 7 Cl px 98 0.978553 4 O px
195 0.950367 7 Cl px 145 -0.944207 5 C dzz
212 -0.894896 7 Cl dyz 143 -0.888247 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536335D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156554 8 H s 130 2.139006 5 C s
161 1.454058 6 Cl px 97 -1.383110 4 O s
158 -1.314783 6 Cl px 58 1.073448 2 C dzz
55 -1.029384 2 C dxz 163 0.987230 6 Cl pz
164 -0.985423 6 Cl px 160 -0.915837 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566692D+00
MO Center= 1.0D+00, -9.3D-01, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.212288 4 O s 126 -3.981052 5 C s
101 1.707313 4 O s 99 1.666070 4 O py
221 -1.515718 8 H s 128 1.421384 5 C py
100 1.191681 4 O pz 115 1.139696 4 O dyz
124 1.129617 5 C py 112 1.092358 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593846D+00
MO Center= 2.4D+00, -7.7D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.995594 7 Cl dxy 215 -0.794877 7 Cl dxy
212 -0.724210 7 Cl dyz 208 -0.688076 7 Cl dxx
218 0.580227 7 Cl dyz 214 0.572738 7 Cl dxx
210 -0.542333 7 Cl dxz 213 0.482786 7 Cl dzz
216 0.437950 7 Cl dxz 219 -0.359551 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606648D+00
MO Center= 3.8D-01, 2.8D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.023276 6 Cl dxy 174 -0.657284 6 Cl dyy
178 -0.656428 6 Cl dxy 175 0.634642 6 Cl dyz
55 0.608378 2 C dxz 171 0.586843 6 Cl dxx
204 0.470733 7 Cl s 177 -0.440605 6 Cl dxx
222 -0.416691 8 H s 181 -0.403442 6 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.622822D+00
MO Center= -3.8D-01, 1.7D-01, 6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.122281 4 O s 151 2.116754 6 Cl s
68 -2.010580 3 O s 58 -1.554574 2 C dzz
222 -1.323890 8 H s 128 1.197083 5 C py
99 1.168067 4 O py 163 1.160275 6 Cl pz
126 -1.146980 5 C s 101 1.121844 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633420D+00
MO Center= 8.1D-02, 2.2D-01, 1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.603231 8 H s 39 1.430733 2 C s
97 -1.121063 4 O s 151 -1.103136 6 Cl s
58 -1.083863 2 C dzz 163 -0.840786 6 Cl pz
166 0.758220 6 Cl pz 129 -0.744077 5 C pz
160 0.733025 6 Cl pz 180 0.723992 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651931D+00
MO Center= 8.9D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.614110 1 O s 173 1.233577 6 Cl dxz
42 1.225744 2 C pz 68 -1.189486 3 O s
172 -1.039217 6 Cl dxy 179 -0.832608 6 Cl dxz
13 0.807368 1 O pz 14 0.803090 1 O s
39 0.775806 2 C s 178 0.710165 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662807D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.701449 2 C s 10 -2.647657 1 O s
58 -2.278963 2 C dzz 14 -1.580124 1 O s
13 -1.400441 1 O pz 6 1.239928 1 O s
55 1.244624 2 C dxz 42 -0.998995 2 C pz
97 -0.983695 4 O s 64 0.975316 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680606D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.740454 3 O s 42 -1.915207 2 C pz
10 -1.708181 1 O s 71 -1.386952 3 O pz
72 1.339899 3 O s 97 1.314053 4 O s
14 -0.905876 1 O s 172 -0.895768 6 Cl dxy
38 -0.876010 2 C pz 173 -0.796203 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709573D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.945759 4 O s 188 -3.589508 7 Cl s
122 -2.396648 5 C s 127 2.014126 5 C px
128 2.008717 5 C py 99 1.941601 4 O py
98 1.780542 4 O px 222 -1.432649 8 H s
101 1.399769 4 O s 221 1.385589 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751734D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.388090 1 O s 68 -8.292009 3 O s
42 7.842632 2 C pz 14 4.342648 1 O s
72 -4.336297 3 O s 13 3.565278 1 O pz
71 3.353097 3 O pz 38 3.030775 2 C pz
40 -1.787115 2 C px 41 -1.623373 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813848D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.625902 4 O s 188 3.109627 7 Cl s
126 -2.493789 5 C s 98 1.525033 4 O px
144 -1.452304 5 C dyz 129 1.309109 5 C pz
99 1.117637 4 O py 128 1.117722 5 C py
204 -1.083293 7 Cl s 219 -1.057360 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829283D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.278240 5 C py 68 -1.219198 3 O s
42 1.157178 2 C pz 10 0.981657 1 O s
125 -0.926372 5 C pz 120 -0.883310 5 C py
129 0.732649 5 C pz 121 0.723846 5 C pz
14 0.716025 1 O s 72 -0.645521 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872358D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.709850 2 C py 33 -1.136097 2 C py
41 -0.820903 2 C py 36 0.766417 2 C px
188 0.657640 7 Cl s 32 -0.504319 2 C px
38 0.486697 2 C pz 28 -0.433001 1 O dyz
42 -0.408641 2 C pz 97 0.405640 4 O s
Vector 162 Occ=0.000000D+00 E= 2.886786D+00
MO Center= 4.9D-01, -6.5D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.143151 4 O s 222 -2.684639 8 H s
151 2.216916 6 Cl s 188 2.116241 7 Cl s
129 1.799147 5 C pz 122 -1.730340 5 C s
128 1.580137 5 C py 98 1.289537 4 O px
144 -1.251963 5 C dyz 99 1.049743 4 O py
Vector 163 Occ=0.000000D+00 E= 2.950078D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.715863 2 C px 32 -1.091041 2 C px
58 -1.084669 2 C dzz 188 -1.082504 7 Cl s
35 -1.038310 2 C s 40 -0.994931 2 C px
223 -0.967871 8 H s 68 0.918873 3 O s
10 0.865817 1 O s 97 -0.797063 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063276D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.907801 4 O s 130 5.118079 5 C s
221 4.858619 8 H s 223 -3.713693 8 H s
101 -3.148885 4 O s 122 -3.036929 5 C s
140 -2.073182 5 C dxx 145 -1.622542 5 C dzz
188 1.570181 7 Cl s 229 -1.543241 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147567D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.812894 3 O s 10 4.514835 1 O s
72 -2.679452 3 O s 14 -2.624778 1 O s
43 2.138088 2 C s 87 -2.027719 3 O dzz
29 -1.923904 1 O dzz 82 -1.868916 3 O dxx
85 -1.836034 3 O dyy 39 1.817398 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176853D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.550493 4 O s 101 -2.749644 4 O s
114 -2.338781 4 O dyy 116 -2.262226 4 O dzz
111 -2.136852 4 O dxx 221 -1.909776 8 H s
93 -1.345638 4 O s 123 -1.240643 5 C px
141 1.237919 5 C dxy 122 1.225024 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221338D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.961270 1 O s 68 -4.672930 3 O s
38 -2.971602 2 C pz 29 -2.212225 1 O dzz
87 2.039445 3 O dzz 27 -1.636431 1 O dyy
24 -1.593257 1 O dxx 82 1.547398 3 O dxx
85 1.491687 3 O dyy 14 -1.439913 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271351D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.325070 2 C dxy 50 -0.684445 2 C dyy
54 -0.656429 2 C dxy 47 0.621377 2 C dxx
49 0.554029 2 C dxz 97 -0.548623 4 O s
222 0.444809 8 H s 223 0.418124 8 H s
56 0.325960 2 C dyy 53 -0.320657 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332375D+00
MO Center= 7.5D-01, -1.1D+00, -9.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.874696 5 C dxy 139 0.836256 5 C dzz
138 -0.622515 5 C dyz 141 -0.575037 5 C dxy
145 -0.529830 5 C dzz 137 -0.479330 5 C dyy
144 0.430817 5 C dyz 68 0.396092 3 O s
134 -0.357404 5 C dxx 48 -0.354560 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345274D+00
MO Center= 5.1D-01, -8.7D-01, -8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.677091 4 O s 221 1.683229 8 H s
144 -1.415663 5 C dyz 123 1.297113 5 C px
151 -1.196328 6 Cl s 101 -1.127203 4 O s
125 -1.095022 5 C pz 198 1.064199 7 Cl px
130 0.980225 5 C s 111 -0.951076 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355427D+00
MO Center= -1.6D+00, 8.1D-01, 6.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.363159 4 O s 48 -1.138912 2 C dxy
130 0.990712 5 C s 10 0.944415 1 O s
221 0.923349 8 H s 223 -0.865872 8 H s
68 0.804257 3 O s 144 -0.784881 5 C dyz
151 0.737330 6 Cl s 123 0.688260 5 C px
Vector 172 Occ=0.000000D+00 E= 3.439451D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.999875 5 C dxz 137 -0.812841 5 C dyy
134 0.680103 5 C dxx 135 -0.578830 5 C dxy
138 0.520439 5 C dyz 142 -0.436849 5 C dxz
140 -0.338247 5 C dxx 141 0.339157 5 C dxy
113 0.335970 4 O dxz 143 0.331917 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.479082D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.666263 4 O s 126 3.344074 5 C s
142 -2.031500 5 C dxz 222 -1.665877 8 H s
128 1.623326 5 C py 122 -1.597204 5 C s
143 -1.485963 5 C dyy 221 -1.460156 8 H s
188 -1.324674 7 Cl s 141 -1.287268 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492204D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.588065 2 C dyz 28 0.730111 1 O dyz
86 0.713912 3 O dyz 49 0.519959 2 C dxz
48 -0.512676 2 C dxy 52 0.495199 2 C dzz
50 -0.353922 2 C dyy 12 0.320675 1 O py
70 -0.317517 3 O py 83 -0.280658 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519411D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.927005 1 O s 68 -2.921947 3 O s
42 2.114978 2 C pz 49 1.645757 2 C dxz
26 0.761075 1 O dxz 51 -0.755965 2 C dyz
87 0.696020 3 O dzz 14 0.682369 1 O s
72 -0.673733 3 O s 24 -0.644436 1 O dxx
Vector 176 Occ=0.000000D+00 E= 3.562844D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.356756 5 C s 97 -1.718389 4 O s
188 -1.692356 7 Cl s 122 -1.593444 5 C s
221 1.422516 8 H s 145 -1.353833 5 C dzz
143 -1.222436 5 C dyy 135 -1.128925 5 C dxy
136 0.972058 5 C dxz 141 0.861390 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.676425D+00
MO Center= 7.9D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.353704 5 C s 221 2.970196 8 H s
122 -2.859505 5 C s 68 -2.427373 3 O s
10 2.093425 1 O s 125 -2.076250 5 C pz
145 -2.034228 5 C dzz 229 -1.896085 8 H pz
42 1.588959 2 C pz 124 -1.426399 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691456D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.687113 1 O s 68 -12.552891 3 O s
42 8.879731 2 C pz 38 4.818678 2 C pz
13 3.751584 1 O pz 71 3.670718 3 O pz
14 2.903999 1 O s 72 -2.893542 3 O s
40 -2.028817 2 C px 41 -1.828973 2 C py
Vector 179 Occ=0.000000D+00 E= 3.923535D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.159713 8 H s 124 -1.901398 5 C py
126 -1.779774 5 C s 125 -1.647872 5 C pz
144 -1.410322 5 C dyz 135 1.097656 5 C dxy
229 -1.061120 8 H pz 228 -0.929805 8 H py
127 0.867283 5 C px 130 -0.854590 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000176D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.104162 2 C s 58 1.732529 2 C dzz
35 -1.441167 2 C s 52 -1.374753 2 C dzz
55 -1.331500 2 C dxz 57 -1.218482 2 C dyz
56 -1.078695 2 C dyy 53 -1.050096 2 C dxx
49 0.830398 2 C dxz 51 0.774773 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.087938D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.037502 1 O s 68 -0.884829 3 O s
42 0.824035 2 C pz 225 0.826523 8 H py
226 -0.699063 8 H pz 229 0.674238 8 H pz
228 -0.662143 8 H py 224 -0.554754 8 H px
227 0.462891 8 H px 39 -0.418521 2 C s
Vector 182 Occ=0.000000D+00 E= 4.227373D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.805278 4 O s 126 -2.511373 5 C s
101 1.322285 4 O s 127 1.281628 5 C px
227 -1.230010 8 H px 221 -1.208635 8 H s
128 1.161916 5 C py 224 1.020514 8 H px
125 0.964660 5 C pz 124 0.932183 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653767D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.828211 7 Cl s 187 6.868763 7 Cl s
214 -4.227608 7 Cl dxx 217 -4.243923 7 Cl dyy
219 -4.235797 7 Cl dzz 186 -3.720192 7 Cl s
204 -3.264414 7 Cl s 208 -3.197494 7 Cl dxx
211 -3.198127 7 Cl dyy 213 -3.199046 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760062D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.814024 6 Cl s 150 6.425779 6 Cl s
182 -4.011014 6 Cl dzz 180 -3.942534 6 Cl dyy
177 -3.892562 6 Cl dxx 149 -3.454060 6 Cl s
171 -2.987140 6 Cl dxx 174 -2.964166 6 Cl dyy
176 -2.944414 6 Cl dzz 223 1.950010 8 H s
Vector 185 Occ=0.000000D+00 E= 4.852289D+00
MO Center= 6.9D-01, -7.3D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.932555 6 Cl s 150 2.690268 6 Cl s
177 -1.617498 6 Cl dxx 180 -1.578700 6 Cl dyy
223 1.519822 8 H s 182 -1.482417 6 Cl dzz
149 -1.437700 6 Cl s 130 -1.413909 5 C s
222 1.335942 8 H s 167 -1.276229 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086583D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.001444 1 O py 66 0.977327 3 O py
4 -0.803875 1 O py 62 -0.783842 3 O py
12 -0.708739 1 O py 70 -0.706918 3 O py
130 0.437971 5 C s 7 0.435501 1 O px
65 0.435824 3 O px 16 0.390068 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120788D+00
MO Center= 7.2D-02, -1.8D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.041138 4 O py 96 -0.885300 4 O pz
91 -0.840181 4 O py 92 0.714540 4 O pz
99 -0.679706 4 O py 94 -0.637985 4 O px
100 0.592771 4 O pz 90 0.514614 4 O px
98 0.442043 4 O px 103 0.385752 4 O py
Vector 188 Occ=0.000000D+00 E= 5.131038D+00
MO Center= -2.4D+00, 1.3D+00, 9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.974348 1 O px 65 0.961207 3 O px
151 0.910761 6 Cl s 39 -0.783933 2 C s
3 -0.768963 1 O px 61 -0.756664 3 O px
130 -0.753138 5 C s 11 -0.747438 1 O px
69 -0.718448 3 O px 150 0.618819 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166186D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.960640 3 O py 8 0.889784 1 O py
62 0.772819 3 O py 4 -0.716324 1 O py
7 0.576237 1 O px 3 -0.461267 1 O px
65 -0.445646 3 O px 70 0.416705 3 O py
151 0.409108 6 Cl s 51 0.399737 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.191893D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.536056 2 C pz 68 -1.522996 3 O s
10 1.462397 1 O s 14 1.030963 1 O s
7 -0.960761 1 O px 65 0.956069 3 O px
72 -0.849521 3 O s 61 -0.765600 3 O px
3 0.760926 1 O px 66 -0.571145 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244921D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.056640 7 Cl s 204 -1.492965 7 Cl s
94 -1.156017 4 O px 96 1.056840 4 O pz
131 0.994315 5 C px 90 0.905355 4 O px
98 0.885728 4 O px 133 -0.813480 5 C pz
92 -0.807165 4 O pz 217 -0.628449 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200628D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944884 2 C pz 67 1.626099 3 O pz
9 1.602856 1 O pz 87 -1.017845 3 O dzz
29 1.005100 1 O dzz 63 -0.891347 3 O pz
5 -0.875621 1 O pz 36 -0.664523 2 C px
37 -0.611387 2 C py 71 0.515325 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.291026D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.606853 5 C s 126 -2.215919 5 C s
124 -1.866008 5 C py 95 -1.721374 4 O py
97 -1.629961 4 O s 143 1.399715 5 C dyy
123 -1.388589 5 C px 94 -1.333271 4 O px
112 -1.287745 4 O dxy 125 -1.200728 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645348D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.182942 2 C dzz 35 6.152517 2 C s
10 -4.640101 1 O s 68 -4.602188 3 O s
39 -3.557169 2 C s 55 -2.464331 2 C dxz
13 -2.431165 1 O pz 71 2.338691 3 O pz
57 -2.270633 2 C dyz 53 1.991775 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765768D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.030259 1 O dxy 77 -0.938350 3 O dxy
79 0.488086 3 O dyy 25 -0.477724 1 O dxy
78 -0.436594 3 O dxz 83 0.435940 3 O dxy
18 0.417173 1 O dxx 21 -0.418355 1 O dyy
76 -0.393810 3 O dxx 20 0.342564 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767492D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.876657 3 O dxy 19 0.839932 1 O dxy
18 -0.536988 1 O dxx 21 0.492927 1 O dyy
76 0.467658 3 O dxx 79 -0.468570 3 O dyy
80 -0.469098 3 O dyz 83 0.408997 3 O dxy
25 -0.391148 1 O dxy 22 0.332987 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855706D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066597 4 O dxy 110 0.810642 4 O dzz
109 -0.778696 4 O dyz 105 -0.573589 4 O dxx
112 -0.544722 4 O dxy 116 -0.413395 4 O dzz
115 0.398180 4 O dyz 111 0.293562 4 O dxx
108 -0.237062 4 O dyy 141 0.177213 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872342D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.969342 3 O dxy 19 0.954434 1 O dxy
83 -0.511581 3 O dxy 25 -0.503392 1 O dxy
21 -0.491200 1 O dyy 79 -0.475545 3 O dyy
18 0.435598 1 O dxx 76 0.437721 3 O dxx
20 0.406082 1 O dxz 78 0.386183 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877040D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.922630 3 O dxy 19 0.913482 1 O dxy
18 -0.503049 1 O dxx 76 -0.488254 3 O dxx
83 -0.486068 3 O dxy 25 -0.482250 1 O dxy
21 0.468125 1 O dyy 79 0.462221 3 O dyy
80 0.411523 3 O dyz 22 0.391901 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905889D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.540704 4 O dxz 113 -0.917351 4 O dxz
109 -0.880217 4 O dyz 221 0.735160 8 H s
130 0.728893 5 C s 142 0.616041 5 C dxz
108 0.481883 4 O dyy 126 -0.453365 5 C s
128 -0.447297 5 C py 101 -0.424651 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037615D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.154628 1 O dyz 80 -1.152648 3 O dyz
28 -0.760794 1 O dyz 86 0.758999 3 O dyz
19 -0.394315 1 O dxy 78 -0.381526 3 O dxz
20 0.360791 1 O dxz 23 0.356703 1 O dzz
81 -0.357792 3 O dzz 77 0.345782 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.075144D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.033953 4 O dxz 108 -0.975163 4 O dyy
113 -0.726139 4 O dxz 114 0.685933 4 O dyy
105 0.520551 4 O dxx 110 0.455141 4 O dzz
111 -0.364160 4 O dxx 142 -0.339211 5 C dxz
143 0.336785 5 C dyy 116 -0.322243 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.078306D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.182155 2 C dzz 10 -1.500844 1 O s
35 1.497461 2 C s 68 -1.468053 3 O s
78 -1.202981 3 O dxz 20 1.177695 1 O dxz
84 0.904259 3 O dxz 55 -0.801086 2 C dxz
26 -0.777108 1 O dxz 13 -0.760028 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.219309D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.501685 4 O dyz 97 -1.364540 4 O s
115 -1.240002 4 O dyz 140 0.850966 5 C dxx
144 -0.754757 5 C dyz 100 -0.750388 4 O pz
111 0.736067 4 O dxx 105 -0.707247 4 O dxx
130 0.607922 5 C s 99 -0.571834 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295421D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.379647 3 O s 10 4.292421 1 O s
42 3.786593 2 C pz 38 2.647589 2 C pz
14 2.136619 1 O s 72 -2.099515 3 O s
71 1.940382 3 O pz 13 1.882366 1 O pz
87 -0.858462 3 O dzz 40 -0.852967 2 C px
Vector 206 Occ=0.000000D+00 E= 7.312788D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.859088 4 O s 145 -1.730731 5 C dzz
126 1.690033 5 C s 106 -1.638081 4 O dxy
143 -1.580908 5 C dyy 112 1.425215 4 O dxy
98 1.357885 4 O px 221 1.289162 8 H s
144 -1.280869 5 C dyz 99 1.204026 4 O py
Vector 207 Occ=0.000000D+00 E= 7.358772D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.576217 2 C dyz 80 -1.133995 3 O dyz
86 1.114492 3 O dyz 22 -1.108012 1 O dyz
28 1.087560 1 O dyz 55 0.707048 2 C dxz
70 -0.673227 3 O py 12 0.656130 1 O py
20 -0.556126 1 O dxz 54 -0.550805 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367420D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.640391 2 C dxz 78 -1.243271 3 O dxz
84 1.244194 3 O dxz 20 -1.131114 1 O dxz
26 1.112823 1 O dxz 57 -0.957521 2 C dyz
22 0.780024 1 O dyz 28 -0.778905 1 O dyz
69 -0.748206 3 O px 11 0.652323 1 O px
Vector 209 Occ=0.000000D+00 E= 7.484949D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.074028 2 C s 35 1.877668 2 C s
68 1.553100 3 O s 10 1.527054 1 O s
50 -1.350453 2 C dyy 47 -1.343387 2 C dxx
53 -1.048858 2 C dxx 56 -1.049309 2 C dyy
9 -0.718445 1 O pz 67 0.690428 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.920502D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.824754 5 C s 122 6.368590 5 C s
134 -3.110268 5 C dxx 137 -3.120357 5 C dyy
139 -3.093583 5 C dzz 140 -2.591778 5 C dxx
143 -2.520076 5 C dyy 145 -2.493275 5 C dzz
118 -1.761694 5 C s 130 -1.422085 5 C s
Vector 211 Occ=0.000000D+00 E= 9.076369D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.514529 2 C s 35 4.933830 2 C s
58 -3.844899 2 C dzz 52 -3.195438 2 C dzz
53 -2.998911 2 C dxx 56 -2.999233 2 C dyy
47 -2.950728 2 C dxx 50 -2.945349 2 C dyy
31 -1.693385 2 C s 14 -1.609574 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446123D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935144 7 Cl s 188 4.803629 7 Cl s
185 -3.136102 7 Cl s 208 -2.604053 7 Cl dxx
211 -2.601185 7 Cl dyy 213 -2.602149 7 Cl dzz
217 -1.969185 7 Cl dyy 219 -1.965812 7 Cl dzz
214 -1.954402 7 Cl dxx 204 -1.520984 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458465D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961764 6 Cl s 151 4.617493 6 Cl s
148 -3.135890 6 Cl s 171 -2.598072 6 Cl dxx
174 -2.596155 6 Cl dyy 176 -2.596321 6 Cl dzz
177 -1.937008 6 Cl dxx 180 -1.941400 6 Cl dyy
182 -1.941365 6 Cl dzz 149 1.350415 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775815D+01
MO Center= 3.9D-02, -1.8D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.411853 4 O s 97 5.787871 4 O s
105 -3.152261 4 O dxx 108 -3.150332 4 O dyy
110 -3.155058 4 O dzz 111 -2.528887 4 O dxx
116 -2.528165 4 O dzz 114 -2.510116 4 O dyy
89 -1.895007 4 O s 101 -1.902960 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778530D+01
MO Center= -2.4D+00, 1.2D+00, 9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.529683 3 O s 6 5.198201 1 O s
68 3.846502 3 O s 10 3.393003 1 O s
93 -2.369657 4 O s 76 -2.317888 3 O dxx
79 -2.317978 3 O dyy 81 -2.288510 3 O dzz
18 -2.166888 1 O dxx 21 -2.165716 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.789951D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.788342 1 O s 68 -6.557480 3 O s
6 5.259253 1 O s 64 -4.968606 3 O s
42 3.063447 2 C pz 23 -2.424404 1 O dzz
18 -2.400510 1 O dxx 21 -2.400973 1 O dyy
81 2.302161 3 O dzz 76 2.277352 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593784D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369003 7 Cl py 190 2.345640 7 Cl py
194 -2.005691 7 Cl pz 191 -1.985914 7 Cl pz
196 -1.664238 7 Cl py 192 -1.480726 7 Cl px
189 -1.466123 7 Cl px 197 1.409045 7 Cl pz
195 1.040211 7 Cl px 199 0.864614 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605214D+01
MO Center= 9.5D-01, -5.5D-03, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.496636 6 Cl py 153 2.471727 6 Cl py
159 -1.752348 6 Cl py 194 1.345430 7 Cl pz
191 1.333575 7 Cl pz 193 1.288533 7 Cl py
190 1.277158 7 Cl py 155 1.170748 6 Cl px
152 1.159116 6 Cl px 197 -0.953722 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611047D+01
MO Center= 1.9D+00, -4.8D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.011482 7 Cl pz 191 1.994758 7 Cl pz
193 1.977114 7 Cl py 190 1.960673 7 Cl py
156 -1.610929 6 Cl py 153 -1.595705 6 Cl py
197 -1.431217 7 Cl pz 196 -1.406598 7 Cl py
159 1.135552 6 Cl py 157 1.032568 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620702D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.798135 6 Cl px 152 2.774146 6 Cl px
158 -1.986913 6 Cl px 157 1.934466 6 Cl pz
154 1.917862 6 Cl pz 160 -1.372626 6 Cl pz
161 1.075736 6 Cl px 223 -0.874877 8 H s
163 0.731023 6 Cl pz 130 0.724006 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651764D+01
MO Center= 2.7D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.524051 6 Cl pz 154 2.509303 6 Cl pz
160 -1.829440 6 Cl pz 156 1.718684 6 Cl py
153 1.708659 6 Cl py 155 -1.617396 6 Cl px
152 -1.607941 6 Cl px 159 -1.246163 6 Cl py
158 1.172940 6 Cl px 163 1.024597 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689670D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118724 7 Cl px 192 3.121750 7 Cl px
195 -2.366462 7 Cl px 198 1.554780 7 Cl px
191 -1.398943 7 Cl pz 194 -1.400296 7 Cl pz
197 1.061514 7 Cl pz 190 0.764534 7 Cl py
193 0.765273 7 Cl py 200 -0.697764 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512279D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.830274 5 C s 122 5.445112 5 C s
118 -4.496463 5 C s 140 -3.124002 5 C dxx
145 -2.933583 5 C dzz 143 -2.880805 5 C dyy
134 -2.721584 5 C dxx 139 -2.731722 5 C dzz
137 -2.698442 5 C dyy 117 2.533793 5 C s
Vector 224 Occ=0.000000D+00 E= 3.545963D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.030990 2 C s 35 5.338072 2 C s
31 -4.530990 2 C s 53 -3.337139 2 C dxx
56 -3.350205 2 C dyy 47 -2.805709 2 C dxx
50 -2.804872 2 C dyy 58 -2.598557 2 C dzz
52 -2.560998 2 C dzz 30 2.542232 2 C s
Vector 225 Occ=0.000000D+00 E= 6.691452D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892882 4 O s 93 5.239828 4 O s
89 -4.250213 4 O s 88 2.666198 4 O s
111 -2.345655 4 O dxx 114 -2.331293 4 O dyy
116 -2.340044 4 O dzz 105 -2.289122 4 O dxx
108 -2.288260 4 O dyy 110 -2.291389 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.709670D+01
MO Center= -2.6D+00, 1.4D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.962100 3 O s 68 3.830950 3 O s
6 3.719898 1 O s 10 3.349736 1 O s
60 -3.124903 3 O s 2 -2.906238 1 O s
59 1.955004 3 O s 1 1.818175 1 O s
76 -1.697331 3 O dxx 79 -1.697137 3 O dyy
Vector 227 Occ=0.000000D+00 E= 6.762586D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.974290 1 O s 68 -6.688448 3 O s
6 3.564422 1 O s 42 3.312345 2 C pz
64 -3.301629 3 O s 2 -3.195846 1 O s
60 2.987398 3 O s 24 -2.039612 1 O dxx
27 -2.040407 1 O dyy 1 1.987309 1 O s
Vector 228 Occ=0.000000D+00 E= 2.212376D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976071 7 Cl s 185 -1.762920 7 Cl s
183 -1.553045 7 Cl s 187 1.105018 7 Cl s
188 1.079645 7 Cl s 186 0.782109 7 Cl s
208 -0.616637 7 Cl dxx 211 -0.616059 7 Cl dyy
213 -0.616258 7 Cl dzz 217 -0.438267 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213614D+02
MO Center= 2.4D-01, 3.6D-01, 1.5D+00, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976015 6 Cl s 148 -1.762602 6 Cl s
146 -1.553033 6 Cl s 150 1.111325 6 Cl s
151 1.040558 6 Cl s 149 0.782628 6 Cl s
171 -0.615601 6 Cl dxx 174 -0.615206 6 Cl dyy
176 -0.615224 6 Cl dzz 177 -0.431819 6 Cl dxx
center of mass
--------------
x = 0.02740234 y = 0.00163225 z = -0.00160888
moments of inertia (a.u.)
------------------
2107.572069218066 1021.665226302074 1174.371870585454
1021.665226302074 3362.526557173881 -781.833935657944
1174.371870585454 -781.833935657944 2906.349400205809
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.815755 -0.422461 -0.422461 0.029166
1 0 1 0 0.027090 0.022838 0.022838 -0.018585
1 0 0 1 -1.175385 -0.589077 -0.589077 0.002770
2 2 0 0 -51.392411 -540.273073 -540.273073 1029.153735
2 1 1 0 2.637196 255.288474 255.288474 -507.939751
2 1 0 1 5.113043 292.301222 292.301222 -579.489401
2 0 2 0 -46.945683 -229.545748 -229.545748 412.145812
2 0 1 1 -5.494281 -196.464173 -196.464173 387.434065
2 0 0 2 -57.334398 -344.144570 -344.144570 630.954742
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.606670 3.378871 0.080654 -0.000337 -0.000627 0.001923
2 C -4.956316 2.895308 2.191282 0.001258 0.001125 -0.003893
3 O -5.552752 2.508651 4.271655 -0.000855 -0.000554 0.002036
4 O 0.616377 -4.011869 -3.047485 0.000898 0.001048 0.000675
5 C 1.857822 -2.445375 -2.096880 -0.000738 -0.001150 -0.000952
6 Cl 0.431544 0.678238 2.905049 -0.000094 0.000119 0.000087
7 Cl 5.064760 -1.648460 -3.529915 -0.000136 -0.000077 0.000029
8 H 1.527329 -1.229635 -0.379514 0.000005 0.000116 0.000095
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.56 |
----------------------------------------
| WALL | 0.01 | 10.58 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -1223.18769524 4.4D-06 0.00389 0.00117 0.00104 0.00241 394.6
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 395.8
Time prior to 1st pass: 395.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876179192 -1.56D+03 8.24D-05 5.27D-04 401.0
d= 0,ls=0.0,diis 2 -1223.1876661352 -4.82D-05 3.49D-05 1.39D-04 406.2
d= 0,ls=0.0,diis 3 -1223.1876525453 1.36D-05 2.69D-05 2.70D-04 411.7
d= 0,ls=0.0,diis 4 -1223.1876765177 -2.40D-05 4.74D-06 4.27D-06 417.1
d= 0,ls=0.0,diis 5 -1223.1876769306 -4.13D-07 1.27D-06 1.96D-07 422.7
Total DFT energy = -1223.187676930592
One electron energy = -2373.962219978272
Coulomb energy = 903.931869351572
Exchange-Corr. energy = -93.592021510422
Nuclear repulsion energy = 340.434695206529
Numeric. integr. density = 72.000003746438
Total iterative time = 26.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014153D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012861D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907639D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552634 3 O s 60 0.463371 3 O s
68 0.039863 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907505D+01
MO Center= -2.4D+00, 1.8D+00, 4.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552637 1 O s 2 0.463378 1 O s
10 0.039372 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905587D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552627 4 O s 89 0.463493 4 O s
97 0.033120 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023275D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564995 2 C s 31 0.453202 2 C s
39 0.088006 2 C s 35 0.031657 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019008D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565116 5 C s 118 0.453583 5 C s
126 0.069179 5 C s 122 0.029476 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329431D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612361 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199845D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.092015D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095335 7 Cl px 191 -0.504264 7 Cl pz
192 0.296171 7 Cl px 190 0.260026 7 Cl py
194 -0.136350 7 Cl pz 193 0.070309 7 Cl py
195 0.046950 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085697D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855948 7 Cl py 191 -0.712480 7 Cl pz
189 -0.531205 7 Cl px 193 0.231387 7 Cl py
194 -0.192604 7 Cl pz 192 -0.143600 7 Cl px
196 0.036286 7 Cl py 197 -0.030205 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084423D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.872066 7 Cl pz 190 0.849846 7 Cl py
194 0.235737 7 Cl pz 193 0.229731 7 Cl py
189 0.199724 7 Cl px 192 0.053990 7 Cl px
197 0.036862 7 Cl pz 196 0.035921 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958418D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.827396 6 Cl pz 153 0.714689 6 Cl py
152 -0.571716 6 Cl px 157 0.223684 6 Cl pz
156 0.193214 6 Cl py 155 -0.154563 6 Cl px
160 0.035193 6 Cl pz 159 0.030400 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957852D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.925579 6 Cl px 154 0.795596 6 Cl pz
155 0.250222 6 Cl px 157 0.215082 6 Cl pz
153 -0.180653 6 Cl py 156 -0.048838 6 Cl py
158 0.039327 6 Cl px 160 0.033807 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957519D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.989387 6 Cl py 152 0.582019 6 Cl px
154 -0.452451 6 Cl pz 156 0.267467 6 Cl py
155 0.157341 6 Cl px 157 -0.122314 6 Cl pz
159 0.042019 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032430D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.347269 3 O s 35 0.317635 2 C s
6 0.310942 1 O s 39 0.181346 2 C s
68 0.157911 3 O s 10 0.134271 1 O s
31 -0.126510 2 C s 60 -0.119635 3 O s
2 -0.107116 1 O s 30 -0.087206 2 C s
Vector 17 Occ=2.000000D+00 E=-9.919029D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384319 1 O s 64 -0.350858 3 O s
10 0.245645 1 O s 68 -0.230292 3 O s
34 -0.160477 2 C pz 38 -0.151639 2 C pz
2 -0.130626 1 O s 60 0.119197 3 O s
9 0.095346 1 O pz 67 0.086716 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.890069D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494222 4 O s 97 0.280451 4 O s
122 0.222898 5 C s 89 -0.167161 4 O s
88 -0.108744 4 O s 126 0.102683 5 C s
118 -0.096022 5 C s 95 0.085261 4 O py
124 -0.079446 5 C py 120 -0.071927 5 C py
Vector 19 Occ=2.000000D+00 E=-6.957381D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671787 7 Cl s 186 -0.376368 7 Cl s
188 0.267446 7 Cl s 185 -0.209027 7 Cl s
122 0.121499 5 C s 184 0.102263 7 Cl s
93 -0.094926 4 O s 214 0.077152 7 Cl dxx
123 0.074516 5 C px 204 0.070364 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.473343D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669108 6 Cl s 149 -0.388854 6 Cl s
151 0.344985 6 Cl s 148 -0.217266 6 Cl s
147 0.106204 6 Cl s 167 0.081026 6 Cl s
122 0.078266 5 C s 223 -0.067174 8 H s
130 0.060433 5 C s 182 0.057460 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.781409D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435959 5 C s 97 -0.242277 4 O s
93 -0.226946 4 O s 187 -0.205038 7 Cl s
126 0.159223 5 C s 150 -0.152581 6 Cl s
188 -0.142291 7 Cl s 221 0.142905 8 H s
118 -0.134088 5 C s 220 0.120704 8 H s
Vector 22 Occ=2.000000D+00 E=-4.367893D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414402 2 C s 68 -0.323499 3 O s
10 -0.313841 1 O s 64 -0.262924 3 O s
6 -0.254211 1 O s 67 -0.204133 3 O pz
9 0.196727 1 O pz 63 -0.153283 3 O pz
5 0.147907 1 O pz 39 0.139869 2 C s
Vector 23 Occ=2.000000D+00 E=-3.952287D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.256057 1 O pz 67 0.241146 3 O pz
10 -0.222698 1 O s 68 0.207772 3 O s
38 -0.202786 2 C pz 6 -0.193695 1 O s
5 0.182508 1 O pz 64 0.182460 3 O s
63 0.171930 3 O pz 13 0.165066 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.867763D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237424 2 C py 66 0.219360 3 O py
8 0.213004 1 O py 70 0.173059 3 O py
33 0.169002 2 C py 12 0.167840 1 O py
62 0.148730 3 O py 4 0.144451 1 O py
41 0.117234 2 C py 36 0.088846 2 C px
Vector 25 Occ=2.000000D+00 E=-3.835212D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237312 2 C px 7 0.217677 1 O px
65 0.214787 3 O px 11 0.173657 1 O px
32 0.169373 2 C px 69 0.165232 3 O px
3 0.147483 1 O px 61 0.146144 3 O px
40 0.112051 2 C px 37 -0.098490 2 C py
Vector 26 Occ=2.000000D+00 E=-3.767811D-01
MO Center= 4.8D-01, -1.7D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252239 4 O px 97 -0.225285 4 O s
125 -0.198981 5 C pz 90 0.177704 4 O px
93 -0.174220 4 O s 98 0.174753 4 O px
95 0.162126 4 O py 124 -0.151752 5 C py
121 -0.140842 5 C pz 221 -0.134646 8 H s
Vector 27 Occ=2.000000D+00 E=-3.485486D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241596 7 Cl px 96 0.222931 4 O pz
123 -0.219104 5 C px 100 0.170875 4 O pz
95 0.168040 4 O py 189 -0.157151 7 Cl px
92 0.155700 4 O pz 119 -0.149637 5 C px
187 0.145689 7 Cl s 188 0.143947 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.220359D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236907 4 O py 96 -0.197958 4 O pz
99 0.192796 4 O py 124 0.168601 5 C py
100 -0.161571 4 O pz 91 0.160422 4 O py
94 -0.148393 4 O px 125 -0.139738 5 C pz
92 -0.134075 4 O pz 98 -0.121300 4 O px
Vector 29 Occ=2.000000D+00 E=-2.443079D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.291242 1 O py 66 -0.287409 3 O py
12 0.239035 1 O py 70 -0.235653 3 O py
4 0.199174 1 O py 62 -0.196586 3 O py
7 0.107034 1 O px 65 -0.105981 3 O px
57 -0.092823 2 C dyz 11 0.087791 1 O px
Vector 30 Occ=2.000000D+00 E=-2.419393D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.301835 1 O px 65 -0.282826 3 O px
11 0.245578 1 O px 69 -0.233452 3 O px
3 0.206656 1 O px 61 -0.192990 3 O px
66 0.124996 3 O py 8 -0.113335 1 O py
70 0.101194 3 O py 55 -0.097468 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.960822D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374778 7 Cl py 200 -0.309843 7 Cl pz
202 0.248410 7 Cl py 198 -0.233139 7 Cl px
190 -0.231407 7 Cl py 203 -0.205432 7 Cl pz
191 0.191283 7 Cl pz 196 0.173290 7 Cl py
201 -0.154193 7 Cl px 189 0.143984 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.920183D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.405453 7 Cl pz 199 0.273201 7 Cl py
203 0.265234 7 Cl pz 191 -0.253392 7 Cl pz
197 0.191311 7 Cl pz 202 0.188121 7 Cl py
190 -0.169105 7 Cl py 196 0.127422 7 Cl py
96 0.114258 4 O pz 198 -0.097544 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.841615D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294936 7 Cl px 199 0.274929 7 Cl py
94 0.221363 4 O px 98 0.208946 4 O px
96 -0.198168 4 O pz 189 -0.186549 7 Cl px
201 0.180643 7 Cl px 100 -0.179695 4 O pz
202 0.177859 7 Cl py 190 -0.171392 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.861849D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.408722 6 Cl px 164 0.322385 6 Cl px
162 -0.287188 6 Cl py 152 -0.259491 6 Cl px
165 -0.223604 6 Cl py 130 -0.207747 5 C s
158 0.194120 6 Cl px 153 0.181995 6 Cl py
223 0.179082 8 H s 159 -0.136066 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.620197D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.424642 6 Cl pz 166 0.320602 6 Cl pz
154 -0.267692 6 Cl pz 161 0.253590 6 Cl px
160 0.199984 6 Cl pz 164 0.193794 6 Cl px
152 -0.160777 6 Cl px 162 0.157034 6 Cl py
126 0.121887 5 C s 158 0.120308 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.447249D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.407725 6 Cl py 165 0.304955 6 Cl py
163 -0.268146 6 Cl pz 153 -0.257358 6 Cl py
161 0.203665 6 Cl px 166 -0.198865 6 Cl pz
159 0.192423 6 Cl py 154 0.168945 6 Cl pz
164 0.153671 6 Cl px 152 -0.128557 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.422049D-02
MO Center= 9.6D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.389848 5 C py 129 -0.317083 5 C pz
124 0.250899 5 C py 127 -0.236250 5 C px
99 -0.211904 4 O py 125 -0.208827 5 C pz
103 -0.207089 4 O py 132 0.206057 5 C py
95 -0.188736 4 O py 133 -0.187997 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.025036D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.990833 2 C s 39 1.918343 2 C s
223 1.505970 8 H s 72 -1.315289 3 O s
14 -1.120490 1 O s 130 -1.074741 5 C s
44 -0.576445 2 C px 35 -0.385629 2 C s
75 0.376339 3 O pz 17 -0.328916 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.127733D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.448544 7 Cl s 223 -2.183187 8 H s
205 -1.440181 7 Cl px 130 -1.366131 5 C s
131 -1.150625 5 C px 133 1.052143 5 C pz
207 0.692054 7 Cl pz 126 -0.624216 5 C s
167 0.559164 6 Cl s 101 0.379028 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301931D-01
MO Center= 9.8D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.507735 8 H s 130 -3.096197 5 C s
133 -1.661921 5 C pz 167 -1.276989 6 Cl s
132 -1.175509 5 C py 101 -0.998294 4 O s
222 0.683487 8 H s 43 -0.665388 2 C s
204 -0.590024 7 Cl s 39 -0.569330 2 C s
Vector 41 Occ=0.000000D+00 E= 1.554349D-01
MO Center= -1.5D+00, 6.2D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.239949 5 C s 101 -1.122381 4 O s
223 -1.024776 8 H s 204 0.920869 7 Cl s
46 -0.899703 2 C pz 72 0.852769 3 O s
14 -0.802036 1 O s 131 -0.801942 5 C px
205 -0.732774 7 Cl px 45 -0.611593 2 C py
Vector 42 Occ=0.000000D+00 E= 1.570926D-01
MO Center= -2.3D+00, 1.3D+00, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.376730 1 O s 72 -2.031766 3 O s
46 1.800537 2 C pz 223 1.258506 8 H s
130 -1.124456 5 C s 42 1.022001 2 C pz
45 -0.836344 2 C py 167 -0.599700 6 Cl s
41 -0.592311 2 C py 101 0.480473 4 O s
Vector 43 Occ=0.000000D+00 E= 1.594567D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.530900 3 O s 14 -1.021029 1 O s
46 -0.960009 2 C pz 44 0.934514 2 C px
40 0.701920 2 C px 42 -0.532140 2 C pz
223 -0.498653 8 H s 15 -0.381780 1 O px
39 -0.364069 2 C s 36 0.342983 2 C px
Vector 44 Occ=0.000000D+00 E= 1.609369D-01
MO Center= -7.9D-01, 1.5D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.726650 5 C s 101 -1.470364 4 O s
204 1.423667 7 Cl s 131 -1.325472 5 C px
14 1.020185 1 O s 72 -0.876009 3 O s
205 -0.866703 7 Cl px 46 0.855784 2 C pz
132 -0.795907 5 C py 130 -0.721235 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674847D-01
MO Center= 3.6D-01, 1.7D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.827474 5 C s 223 -4.154742 8 H s
167 1.961008 6 Cl s 101 -1.391515 4 O s
204 -1.131800 7 Cl s 170 -1.031634 6 Cl pz
44 -1.021487 2 C px 205 0.616805 7 Cl px
131 0.597406 5 C px 43 -0.502575 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744997D-01
MO Center= -1.3D+00, 5.9D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.451068 4 O s 126 -1.329531 5 C s
45 -1.163102 2 C py 132 0.717988 5 C py
46 -0.523878 2 C pz 205 0.470441 7 Cl px
167 -0.462176 6 Cl s 133 0.417725 5 C pz
170 0.387315 6 Cl pz 207 -0.382255 7 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788665D-01
MO Center= 1.3D+00, -4.8D-01, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.922315 8 H s 130 1.801651 5 C s
72 -1.258313 3 O s 43 1.069563 2 C s
46 0.916677 2 C pz 39 0.879689 2 C s
101 -0.727728 4 O s 44 0.698814 2 C px
207 -0.694287 7 Cl pz 206 0.673656 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.966838D-01
MO Center= 7.6D-01, 3.6D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.535696 8 H s 130 2.497002 5 C s
43 1.891678 2 C s 44 1.599871 2 C px
206 -1.427819 7 Cl py 132 1.416571 5 C py
133 0.995168 5 C pz 167 -0.957447 6 Cl s
14 -0.851092 1 O s 207 -0.723620 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.060148D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.154030 8 H s 130 -4.133454 5 C s
131 1.411977 5 C px 205 -1.332992 7 Cl px
43 -1.326288 2 C s 101 1.270582 4 O s
207 -1.275340 7 Cl pz 167 -1.015944 6 Cl s
170 0.925291 6 Cl pz 44 -0.868892 2 C px
Vector 50 Occ=0.000000D+00 E= 2.133321D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.730585 5 C pz 204 1.187725 7 Cl s
39 -1.036141 2 C s 207 -1.032383 7 Cl pz
131 -0.893830 5 C px 223 -0.824486 8 H s
206 0.817503 7 Cl py 132 -0.807133 5 C py
72 0.615201 3 O s 188 0.515242 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252630D-01
MO Center= 1.2D-01, 1.3D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.607956 5 C px 170 -1.210921 6 Cl pz
130 1.149773 5 C s 44 1.053557 2 C px
204 -0.991376 7 Cl s 43 0.799098 2 C s
223 -0.764962 8 H s 126 -0.708844 5 C s
39 -0.583669 2 C s 45 -0.569940 2 C py
Vector 52 Occ=0.000000D+00 E= 2.316932D-01
MO Center= 2.0D-01, 3.9D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.050372 5 C s 204 -2.347460 7 Cl s
39 2.223411 2 C s 132 1.507754 5 C py
169 -1.116340 6 Cl py 205 1.081699 7 Cl px
222 -1.032765 8 H s 223 -0.975996 8 H s
168 -0.917541 6 Cl px 72 -0.844372 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473523D-01
MO Center= -2.8D-02, -4.4D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.155564 5 C s 204 -6.470867 7 Cl s
223 -3.507174 8 H s 131 3.156738 5 C px
133 -2.353784 5 C pz 205 1.837980 7 Cl px
206 1.617400 7 Cl py 167 1.262009 6 Cl s
188 1.123625 7 Cl s 169 -1.048403 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483557D-01
MO Center= -1.2D+00, 7.2D-01, 9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.254326 2 C s 130 3.783259 5 C s
204 -3.348329 7 Cl s 14 -2.891606 1 O s
72 -2.818781 3 O s 43 2.022211 2 C s
131 1.742728 5 C px 35 -1.619877 2 C s
75 1.499763 3 O pz 17 -1.276136 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524554D-01
MO Center= 2.7D-01, -4.2D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.766957 5 C s 223 -10.918688 8 H s
133 3.250749 5 C pz 39 -2.217960 2 C s
132 1.958299 5 C py 222 -1.933852 8 H s
167 1.742696 6 Cl s 14 1.342734 1 O s
126 -1.300634 5 C s 43 -1.044782 2 C s
Vector 56 Occ=0.000000D+00 E= 2.751991D-01
MO Center= 8.7D-01, -1.4D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.713579 7 Cl s 130 -6.248126 5 C s
188 -3.258621 7 Cl s 205 -3.179912 7 Cl px
223 -3.122594 8 H s 131 -2.967519 5 C px
207 1.826415 7 Cl pz 133 1.502022 5 C pz
167 1.087471 6 Cl s 43 1.023188 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789435D-01
MO Center= -4.5D-01, 5.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.852493 2 C s 223 -5.813871 8 H s
130 3.663358 5 C s 168 3.090732 6 Cl px
72 -2.424073 3 O s 14 -2.307019 1 O s
167 -2.048694 6 Cl s 151 1.868678 6 Cl s
44 1.843452 2 C px 39 1.723741 2 C s
Vector 58 Occ=0.000000D+00 E= 3.007604D-01
MO Center= -1.4D+00, 3.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.546733 7 Cl s 223 -4.326617 8 H s
39 2.935390 2 C s 126 2.223902 5 C s
133 2.160905 5 C pz 43 -2.127784 2 C s
131 -2.039232 5 C px 101 -1.820498 4 O s
205 -1.331674 7 Cl px 103 -1.302432 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014467D-01
MO Center= -1.2D-01, 5.0D-02, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.269630 8 H s 130 -9.269213 5 C s
167 -5.993611 6 Cl s 151 2.987097 6 Cl s
39 -2.316756 2 C s 170 1.985084 6 Cl pz
222 1.750587 8 H s 43 -1.738862 2 C s
168 -1.475259 6 Cl px 133 -1.436484 5 C pz
Vector 60 Occ=0.000000D+00 E= 3.181473D-01
MO Center= -3.1D-01, -6.9D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.548769 5 C s 223 -4.670851 8 H s
126 3.985144 5 C s 204 -3.978329 7 Cl s
101 -3.898961 4 O s 132 1.955699 5 C py
103 -1.759794 4 O py 102 -1.677005 4 O px
43 1.581639 2 C s 131 1.378839 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297778D-01
MO Center= -1.0D+00, 5.3D-01, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.124242 5 C s 204 -4.844325 7 Cl s
167 3.099300 6 Cl s 223 -3.032242 8 H s
131 2.386031 5 C px 151 -2.279767 6 Cl s
170 -1.847316 6 Cl pz 133 -1.538730 5 C pz
43 1.508619 2 C s 205 1.387788 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428519D-01
MO Center= -1.7D+00, 5.3D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.439203 1 O s 223 3.348793 8 H s
72 -2.356981 3 O s 17 2.325909 1 O pz
42 2.262255 2 C pz 75 2.163092 3 O pz
204 -2.073314 7 Cl s 68 -1.332734 3 O s
43 -1.320689 2 C s 131 1.257759 5 C px
Vector 63 Occ=0.000000D+00 E= 3.642439D-01
MO Center= -6.3D-01, -5.1D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.441739 5 C s 72 -3.023262 3 O s
42 1.921986 2 C pz 14 1.873824 1 O s
132 1.878096 5 C py 222 -1.766552 8 H s
103 -1.738309 4 O py 17 1.706393 1 O pz
75 1.525566 3 O pz 10 1.064686 1 O s
Vector 64 Occ=0.000000D+00 E= 3.670485D-01
MO Center= -5.4D-01, 1.4D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.708814 8 H s 126 -3.357840 5 C s
133 -2.442751 5 C pz 130 -2.237195 5 C s
17 1.722895 1 O pz 132 -1.635177 5 C py
75 1.504215 3 O pz 42 1.467607 2 C pz
14 1.422301 1 O s 72 -1.375228 3 O s
Vector 65 Occ=0.000000D+00 E= 3.758423D-01
MO Center= -1.8D+00, 5.5D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.652985 3 O py 133 1.522893 5 C pz
45 -1.427656 2 C py 104 -1.157714 4 O pz
46 -1.134944 2 C pz 15 1.117572 1 O px
126 1.119250 5 C s 131 1.065881 5 C px
101 1.032988 4 O s 223 -0.946332 8 H s
Vector 66 Occ=0.000000D+00 E= 3.777717D-01
MO Center= -1.5D+00, 4.4D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.976618 5 C s 223 -2.600285 8 H s
101 -1.881191 4 O s 73 -1.716960 3 O px
167 1.575557 6 Cl s 204 1.460855 7 Cl s
16 -1.263033 1 O py 130 1.230025 5 C s
44 1.201214 2 C px 102 -1.153635 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890025D-01
MO Center= -2.2D+00, 1.3D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.301015 5 C s 204 -4.149224 7 Cl s
223 -3.824066 8 H s 39 -3.751998 2 C s
101 -2.100815 4 O s 167 2.093923 6 Cl s
44 1.706305 2 C px 126 1.686658 5 C s
133 -1.664388 5 C pz 131 1.637460 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930442D-01
MO Center= -8.0D-01, -2.9D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.148804 5 C s 223 -6.078747 8 H s
101 -5.481971 4 O s 72 -4.470838 3 O s
167 3.286619 6 Cl s 126 3.035933 5 C s
14 2.957594 1 O s 39 2.397266 2 C s
46 2.016183 2 C pz 222 -1.810113 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964994D-01
MO Center= -1.6D+00, 6.5D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.831580 1 O s 223 4.828478 8 H s
72 -4.688194 3 O s 130 -3.672644 5 C s
167 -3.497679 6 Cl s 42 2.813623 2 C pz
101 2.543815 4 O s 46 2.499296 2 C pz
39 -2.446829 2 C s 126 -2.163599 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325460D-01
MO Center= -4.9D-02, -1.5D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.557811 5 C px 204 -4.385232 7 Cl s
133 -3.359740 5 C pz 102 -2.264168 4 O px
72 -2.145887 3 O s 97 -2.083876 4 O s
223 2.027053 8 H s 104 1.741467 4 O pz
222 1.644359 8 H s 14 1.546495 1 O s
Vector 71 Occ=0.000000D+00 E= 4.638306D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.421503 2 C s 14 -5.989941 1 O s
72 -5.947135 3 O s 43 4.663553 2 C s
204 -3.388609 7 Cl s 130 3.014636 5 C s
101 2.038878 4 O s 131 2.016245 5 C px
223 -1.543288 8 H s 75 1.464492 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.703570D-01
MO Center= 9.2D-01, -1.2D+00, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.426971 5 C s 101 -7.791961 4 O s
130 3.778184 5 C s 223 -2.577640 8 H s
128 -2.320544 5 C py 39 2.266077 2 C s
204 2.275190 7 Cl s 103 -2.214614 4 O py
131 -2.160075 5 C px 133 1.961600 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.215924D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.861573 5 C s 201 2.711041 7 Cl px
130 -2.652604 5 C s 188 -2.419644 7 Cl s
101 1.772094 4 O s 223 1.717614 8 H s
203 -1.518955 7 Cl pz 205 -1.338016 7 Cl px
127 1.323143 5 C px 131 1.065463 5 C px
Vector 74 Occ=0.000000D+00 E= 5.401946D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.836708 2 C s 101 0.776911 4 O s
131 0.703843 5 C px 126 -0.621133 5 C s
204 -0.532065 7 Cl s 215 -0.530741 7 Cl dxy
202 -0.516893 7 Cl py 201 0.497541 7 Cl px
206 0.482641 7 Cl py 214 0.445711 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.676440D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.251891 8 H s 126 -3.205030 5 C s
151 -1.670397 6 Cl s 101 -1.639110 4 O s
122 1.506375 5 C s 128 -1.351447 5 C py
127 -1.118709 5 C px 97 -1.010563 4 O s
221 -0.999297 8 H s 143 0.851572 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.766408D-01
MO Center= 1.6D+00, -7.1D-01, -9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.345086 5 C s 39 -2.649582 2 C s
101 -2.407412 4 O s 130 -2.038034 5 C s
204 1.271151 7 Cl s 202 -1.190265 7 Cl py
127 -1.103785 5 C px 122 -0.983186 5 C s
132 -0.912214 5 C py 14 0.899919 1 O s
Vector 77 Occ=0.000000D+00 E= 5.850828D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.305344 7 Cl py 203 -1.242849 7 Cl pz
201 -0.958254 7 Cl px 207 0.812645 7 Cl pz
206 -0.748400 7 Cl py 199 -0.671789 7 Cl py
200 0.620922 7 Cl pz 205 0.581018 7 Cl px
14 -0.468757 1 O s 198 0.438508 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.880370D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.707801 5 C py 222 -0.671396 8 H s
219 0.651742 7 Cl dzz 130 0.554563 5 C s
217 -0.550245 7 Cl dyy 216 0.546351 7 Cl dxz
206 -0.543560 7 Cl py 202 0.505230 7 Cl py
126 -0.469096 5 C s 39 0.462014 2 C s
Vector 79 Occ=0.000000D+00 E= 5.990329D-01
MO Center= 2.3D-01, 1.4D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.399986 2 C s 126 -4.380696 5 C s
130 3.567682 5 C s 151 2.266584 6 Cl s
35 -2.163705 2 C s 223 -2.096944 8 H s
72 -1.999145 3 O s 122 1.833336 5 C s
14 -1.762520 1 O s 132 1.303909 5 C py
Vector 80 Occ=0.000000D+00 E= 6.156041D-01
MO Center= 1.6D-01, -9.8D-02, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.041869 5 C s 223 -7.623616 8 H s
126 -6.219733 5 C s 39 -4.950932 2 C s
222 -2.595154 8 H s 122 2.528002 5 C s
133 2.219282 5 C pz 72 1.917090 3 O s
35 1.849772 2 C s 167 1.662599 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255691D-01
MO Center= 4.4D-01, 2.2D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.223733 5 C s 204 -1.675646 7 Cl s
223 -1.599160 8 H s 101 -1.459322 4 O s
166 1.247521 6 Cl pz 170 -0.930894 6 Cl pz
165 0.839693 6 Cl py 203 -0.800777 7 Cl pz
126 -0.792783 5 C s 169 -0.731083 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.337828D-01
MO Center= 1.4D+00, -7.3D-01, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.875339 5 C s 204 -3.632593 7 Cl s
126 3.189799 5 C s 223 -3.183237 8 H s
101 -3.075881 4 O s 188 2.191342 7 Cl s
39 1.691305 2 C s 43 1.596943 2 C s
131 1.445724 5 C px 14 -1.352325 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380576D-01
MO Center= 6.8D-01, -4.1D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.470117 5 C s 223 4.536236 8 H s
130 -2.938816 5 C s 122 -2.740838 5 C s
204 -2.326859 7 Cl s 188 1.980716 7 Cl s
133 -1.812788 5 C pz 43 -1.738529 2 C s
140 -1.505603 5 C dxx 143 -1.498157 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612618D-01
MO Center= -6.9D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.066723 5 C s 166 -1.610247 6 Cl pz
222 -1.592387 8 H s 72 1.536014 3 O s
41 1.453305 2 C py 223 -1.451902 8 H s
188 1.444349 7 Cl s 14 -1.088552 1 O s
126 0.859752 5 C s 129 0.857120 5 C pz
Vector 85 Occ=0.000000D+00 E= 6.725454D-01
MO Center= 8.9D-01, -1.2D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.820848 7 Cl s 204 -5.557977 7 Cl s
130 4.231557 5 C s 187 -2.139361 7 Cl s
39 -1.844981 2 C s 131 1.763817 5 C px
43 1.501185 2 C s 164 -1.493815 6 Cl px
168 1.431677 6 Cl px 205 1.427499 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.877584D-01
MO Center= -1.1D+00, 7.3D-01, 1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.333408 2 C s 188 2.779814 7 Cl s
14 -2.499292 1 O s 204 -2.137517 7 Cl s
126 -2.029122 5 C s 35 -1.924871 2 C s
42 -1.355823 2 C pz 165 1.164375 6 Cl py
56 -1.147085 2 C dyy 130 0.973669 5 C s
Vector 87 Occ=0.000000D+00 E= 6.960086D-01
MO Center= -1.0D-01, 2.7D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.871386 2 C s 188 3.056564 7 Cl s
223 3.006617 8 H s 35 -2.964241 2 C s
204 -1.960955 7 Cl s 14 -1.798413 1 O s
53 -1.675255 2 C dxx 72 -1.655211 3 O s
56 -1.488431 2 C dyy 130 -1.487905 5 C s
Vector 88 Occ=0.000000D+00 E= 7.035761D-01
MO Center= -9.1D-01, 8.3D-01, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.482816 2 C s 14 -2.778660 1 O s
35 -2.051439 2 C s 223 1.835774 8 H s
130 -1.312764 5 C s 53 -1.301005 2 C dxx
41 1.270131 2 C py 204 -1.216353 7 Cl s
126 1.149220 5 C s 17 -1.092124 1 O pz
Vector 89 Occ=0.000000D+00 E= 7.048290D-01
MO Center= -1.1D+00, 6.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.976022 2 C s 126 -8.008647 5 C s
72 -4.213321 3 O s 35 -3.615748 2 C s
14 -2.883251 1 O s 188 2.719221 7 Cl s
122 2.387568 5 C s 222 2.341005 8 H s
43 2.325712 2 C s 56 -1.991686 2 C dyy
Vector 90 Occ=0.000000D+00 E= 7.138691D-01
MO Center= -3.3D-01, 4.4D-01, 1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.148116 2 C pz 72 -4.570837 3 O s
68 -3.374797 3 O s 14 3.316569 1 O s
39 3.135679 2 C s 10 2.952388 1 O s
130 2.525592 5 C s 151 -2.417463 6 Cl s
75 1.710981 3 O pz 223 -1.694200 8 H s
Vector 91 Occ=0.000000D+00 E= 7.253863D-01
MO Center= 2.0D-01, -4.8D-02, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.001849 2 C s 126 8.992901 5 C s
188 -7.734466 7 Cl s 204 6.977124 7 Cl s
223 -3.848484 8 H s 72 -3.381859 3 O s
35 -3.140647 2 C s 122 -2.745659 5 C s
187 2.730174 7 Cl s 131 -2.268003 5 C px
Vector 92 Occ=0.000000D+00 E= 7.359608D-01
MO Center= -1.7D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.412219 2 C s 35 -2.479695 2 C s
126 -2.014348 5 C s 130 2.017078 5 C s
58 -1.584020 2 C dzz 53 -1.485698 2 C dxx
223 -1.297512 8 H s 14 -1.256120 1 O s
40 1.191365 2 C px 151 -1.154034 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.538163D-01
MO Center= -1.1D+00, 7.8D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.705683 8 H s 151 3.226150 6 Cl s
130 -2.441092 5 C s 126 2.378635 5 C s
167 -2.388355 6 Cl s 39 -2.271088 2 C s
188 1.367892 7 Cl s 14 1.325266 1 O s
150 -1.156483 6 Cl s 180 -0.874214 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.675850D-01
MO Center= -2.3D-01, 2.8D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.824471 6 Cl s 223 7.600251 8 H s
130 -6.969596 5 C s 167 -5.190802 6 Cl s
42 -4.730178 2 C pz 72 4.032517 3 O s
126 -3.627346 5 C s 68 2.980101 3 O s
150 -2.893516 6 Cl s 222 2.550312 8 H s
Vector 95 Occ=0.000000D+00 E= 7.837426D-01
MO Center= 4.2D-01, -3.8D-01, -4.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.666014 2 C pz 14 5.129044 1 O s
222 -4.345024 8 H s 72 -3.489649 3 O s
68 -3.379193 3 O s 151 3.363729 6 Cl s
10 3.055745 1 O s 130 -2.352598 5 C s
204 2.352168 7 Cl s 39 -2.189346 2 C s
Vector 96 Occ=0.000000D+00 E= 7.848622D-01
MO Center= -7.8D-01, 3.1D-01, 4.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 7.077282 2 C pz 14 6.457107 1 O s
223 5.338103 8 H s 72 -4.819176 3 O s
10 4.035854 1 O s 151 3.599726 6 Cl s
68 -3.561243 3 O s 167 -3.363835 6 Cl s
188 3.269367 7 Cl s 39 -2.872059 2 C s
Vector 97 Occ=0.000000D+00 E= 8.185270D-01
MO Center= 2.6D-01, -6.6D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.760338 5 C s 101 -4.497266 4 O s
130 4.353667 5 C s 222 -3.795307 8 H s
223 -3.535737 8 H s 127 -3.167865 5 C px
42 -2.968395 2 C pz 14 -2.465350 1 O s
72 2.232555 3 O s 97 -2.196163 4 O s
Vector 98 Occ=0.000000D+00 E= 8.565663D-01
MO Center= 1.7D+00, -7.9D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.994080 7 Cl s 130 3.594867 5 C s
204 -2.513836 7 Cl s 151 -2.332149 6 Cl s
187 -2.016116 7 Cl s 97 1.812159 4 O s
223 -1.533762 8 H s 217 -1.390679 7 Cl dyy
201 -1.304886 7 Cl px 205 1.240604 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.585230D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.038939 5 C s 10 0.817878 1 O s
42 0.757374 2 C pz 129 -0.749052 5 C pz
223 -0.745905 8 H s 128 0.728624 5 C py
72 -0.684926 3 O s 143 -0.612367 5 C dyy
127 -0.529110 5 C px 142 0.500492 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.769563D-01
MO Center= 1.1D+00, -7.3D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.958247 4 O s 129 2.864801 5 C pz
128 2.740103 5 C py 188 -2.595286 7 Cl s
151 -2.493627 6 Cl s 130 -2.428005 5 C s
126 -2.373417 5 C s 204 2.207089 7 Cl s
221 -1.894232 8 H s 97 1.177341 4 O s
Vector 101 Occ=0.000000D+00 E= 9.666842D-01
MO Center= -1.4D+00, 8.9D-01, 9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.521152 8 H s 72 -3.236665 3 O s
68 -3.170814 3 O s 42 2.996543 2 C pz
14 2.290309 1 O s 188 -2.192263 7 Cl s
129 -2.106615 5 C pz 71 2.054278 3 O pz
128 -1.458189 5 C py 40 -1.349996 2 C px
Vector 102 Occ=0.000000D+00 E= 9.673960D-01
MO Center= -1.7D+00, 1.2D+00, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.974745 1 O s 42 3.632419 2 C pz
14 3.402571 1 O s 72 -2.519609 3 O s
13 2.393672 1 O pz 222 -1.751527 8 H s
35 -1.552651 2 C s 58 -1.517326 2 C dzz
188 1.278882 7 Cl s 223 1.252831 8 H s
Vector 103 Occ=0.000000D+00 E= 9.736443D-01
MO Center= 4.5D-01, -1.5D-01, -4.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.427390 8 H s 151 6.297034 6 Cl s
129 3.621525 5 C pz 188 3.359012 7 Cl s
68 -3.115171 3 O s 128 2.742085 5 C py
101 2.689103 4 O s 150 -2.456030 6 Cl s
126 2.290928 5 C s 58 1.924190 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.980918D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.872954 5 C dxy 142 -0.836151 5 C dxz
140 -0.723349 5 C dxx 144 -0.695484 5 C dyz
215 0.556564 7 Cl dxy 143 0.544608 5 C dyy
99 0.435744 4 O py 218 -0.427940 7 Cl dyz
202 -0.407584 7 Cl py 214 -0.400353 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030636D+00
MO Center= -2.2D+00, 1.3D+00, 1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.367878 2 C s 10 -5.634379 1 O s
68 -5.600125 3 O s 58 4.500346 2 C dzz
13 -3.976714 1 O pz 71 3.849279 3 O pz
72 -2.919307 3 O s 35 2.903130 2 C s
14 -2.664770 1 O s 151 -2.160499 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065835D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.149806 2 C dyz 12 1.413537 1 O py
70 -1.410867 3 O py 55 0.985276 2 C dxz
126 0.775901 5 C s 54 -0.770922 2 C dxy
11 0.744657 1 O px 58 0.739696 2 C dzz
69 -0.735450 3 O px 204 -0.648277 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099660D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.616184 2 C pz 72 -2.335562 3 O s
55 -2.212415 2 C dxz 14 2.077848 1 O s
11 -1.567821 1 O px 97 -1.556765 4 O s
57 1.318035 2 C dyz 222 1.230702 8 H s
69 1.170970 3 O px 68 -1.147274 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129404D+00
MO Center= -1.5D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.976051 4 O s 126 -5.245228 5 C s
128 3.316848 5 C py 130 -3.286330 5 C s
127 2.738511 5 C px 99 2.648927 4 O py
129 1.936365 5 C pz 223 1.912536 8 H s
98 1.759455 4 O px 97 1.734210 4 O s
Vector 109 Occ=0.000000D+00 E= 1.136433D+00
MO Center= -2.5D+00, 1.2D+00, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.299570 3 O s 10 5.028311 1 O s
14 -3.606505 1 O s 43 2.674259 2 C s
97 -2.656371 4 O s 72 -2.468460 3 O s
222 1.956270 8 H s 6 -1.625254 1 O s
64 -1.503084 3 O s 128 -1.433875 5 C py
Vector 110 Occ=0.000000D+00 E= 1.141461D+00
MO Center= -2.5D+00, 1.2D+00, 9.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.780568 3 O s 10 2.641754 1 O s
72 -2.083179 3 O s 101 1.912539 4 O s
43 1.334728 2 C s 128 1.310396 5 C py
97 1.234415 4 O s 222 -1.154188 8 H s
127 0.943309 5 C px 188 -0.924731 7 Cl s
Vector 111 Occ=0.000000D+00 E= 1.146466D+00
MO Center= -3.0D-01, -4.8D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.480474 4 O s 126 5.274576 5 C s
222 -5.139828 8 H s 130 4.555214 5 C s
223 -3.914804 8 H s 151 2.854370 6 Cl s
129 2.505478 5 C pz 101 -2.435418 4 O s
128 2.313353 5 C py 122 -2.149699 5 C s
Vector 112 Occ=0.000000D+00 E= 1.166445D+00
MO Center= -7.9D-01, -2.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.753943 5 C s 130 -2.292157 5 C s
188 -2.126783 7 Cl s 97 -1.925776 4 O s
10 -1.756634 1 O s 223 1.724629 8 H s
14 1.646394 1 O s 98 -1.456492 4 O px
72 -1.127584 3 O s 222 1.074161 8 H s
Vector 113 Occ=0.000000D+00 E= 1.171323D+00
MO Center= 3.0D-01, -3.7D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.243279 5 C s 188 -6.662139 7 Cl s
222 -3.267368 8 H s 130 -3.201277 5 C s
127 2.721109 5 C px 128 2.721121 5 C py
122 -2.454921 5 C s 187 2.267351 7 Cl s
97 2.252442 4 O s 151 2.247387 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182841D+00
MO Center= -3.6D-01, -8.1D-01, -7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.525686 5 C s 223 -2.697674 8 H s
10 2.552569 1 O s 188 1.580295 7 Cl s
99 1.546870 4 O py 97 1.482411 4 O s
14 -1.292005 1 O s 43 1.285989 2 C s
103 -1.014384 4 O py 222 -0.955603 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227757D+00
MO Center= -8.6D-01, -6.2D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.668499 7 Cl s 131 -1.933204 5 C px
133 1.715106 5 C pz 151 1.711822 6 Cl s
221 -1.583022 8 H s 144 1.507058 5 C dyz
68 1.474550 3 O s 98 -1.459157 4 O px
14 1.358395 1 O s 72 -1.274899 3 O s
Vector 116 Occ=0.000000D+00 E= 1.232720D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.517123 5 C s 12 -1.286371 1 O py
70 -1.270542 3 O py 16 1.024104 1 O py
74 1.026475 3 O py 45 -1.008675 2 C py
97 0.991804 4 O s 204 -0.909236 7 Cl s
223 -0.756217 8 H s 69 -0.670616 3 O px
Vector 117 Occ=0.000000D+00 E= 1.237974D+00
MO Center= -1.6D+00, 2.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.477453 1 O s 68 -2.246873 3 O s
14 -2.137909 1 O s 72 2.053791 3 O s
126 -1.686134 5 C s 204 1.639956 7 Cl s
131 -1.468172 5 C px 46 -1.402410 2 C pz
133 1.306037 5 C pz 98 -1.186623 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250608D+00
MO Center= 5.4D-01, -1.2D+00, -9.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.916940 5 C px 223 -0.910041 8 H s
98 0.898374 4 O px 145 -0.879053 5 C dzz
130 0.850709 5 C s 228 -0.757566 8 H py
68 0.710627 3 O s 102 -0.712034 4 O px
142 -0.651904 5 C dxz 167 0.644920 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286898D+00
MO Center= -1.7D+00, 8.3D-01, 7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.224502 5 C s 97 4.893216 4 O s
130 2.777569 5 C s 39 2.564460 2 C s
72 -2.335979 3 O s 14 -2.220563 1 O s
43 2.153211 2 C s 10 2.126132 1 O s
68 1.897043 3 O s 204 -1.736885 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297804D+00
MO Center= 1.0D-01, -9.2D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.888491 4 O s 126 -8.028721 5 C s
128 3.451065 5 C py 127 2.517004 5 C px
129 2.231251 5 C pz 93 -2.143884 4 O s
151 -1.848105 6 Cl s 99 1.649210 4 O py
223 -1.601241 8 H s 14 1.427140 1 O s
Vector 121 Occ=0.000000D+00 E= 1.421880D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.366178 5 C s 129 -3.627833 5 C pz
222 3.258470 8 H s 151 -3.208145 6 Cl s
221 2.860263 8 H s 188 -2.566937 7 Cl s
145 -2.255279 5 C dzz 101 -2.234476 4 O s
128 -2.174295 5 C py 144 -1.626836 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511430D+00
MO Center= -2.3D+00, 1.3D+00, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.280426 2 C pz 10 14.882622 1 O s
68 -14.804111 3 O s 72 -7.408683 3 O s
14 6.932615 1 O s 13 4.159772 1 O pz
71 3.949910 3 O pz 40 -3.425469 2 C px
41 -3.172363 2 C py 64 2.979844 3 O s
Vector 123 Occ=0.000000D+00 E= 1.531161D+00
MO Center= 4.1D-01, -9.6D-01, -7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.379326 5 C s 122 -4.465536 5 C s
145 -3.531723 5 C dzz 10 -3.166340 1 O s
140 -2.976190 5 C dxx 42 -2.883435 2 C pz
39 -2.800914 2 C s 143 -2.793970 5 C dyy
68 2.406088 3 O s 101 -2.402265 4 O s
Vector 124 Occ=0.000000D+00 E= 1.542928D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.964845 2 C s 25 1.106624 1 O dxy
10 1.048126 1 O s 83 -1.031839 3 O dxy
42 0.825521 2 C pz 72 -0.744309 3 O s
35 -0.698492 2 C s 58 -0.607216 2 C dzz
68 -0.601156 3 O s 151 -0.569506 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548653D+00
MO Center= -2.4D+00, 1.3D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.245231 5 C s 222 -1.271457 8 H s
122 -1.184304 5 C s 10 1.091901 1 O s
42 1.087479 2 C pz 68 -1.034980 3 O s
140 -0.903912 5 C dxx 151 0.841458 6 Cl s
145 -0.799006 5 C dzz 143 -0.664841 5 C dyy
Vector 126 Occ=0.000000D+00 E= 1.559568D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.239514 2 C s 35 -8.183151 2 C s
58 -6.722546 2 C dzz 53 -5.940420 2 C dxx
56 -5.926609 2 C dyy 14 -5.693907 1 O s
72 -4.251841 3 O s 68 3.417165 3 O s
17 -2.014713 1 O pz 75 1.626983 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614741D+00
MO Center= 1.1D+00, -9.4D-01, -8.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.467552 5 C s 122 -4.913346 5 C s
143 -4.716841 5 C dyy 140 -4.393782 5 C dxx
145 -3.966082 5 C dzz 97 2.700227 4 O s
130 -2.618165 5 C s 222 -2.313262 8 H s
188 2.287484 7 Cl s 223 2.027081 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682715D+00
MO Center= 7.3D-01, -7.6D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.343807 6 Cl s 221 3.680138 8 H s
144 -3.372941 5 C dyz 223 3.129885 8 H s
130 -2.443047 5 C s 229 -2.275550 8 H pz
122 -2.132228 5 C s 39 -2.119715 2 C s
222 1.839354 8 H s 167 -1.713747 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757291D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942310 4 O dxy 116 0.748136 4 O dzz
115 -0.687664 4 O dyz 141 -0.626000 5 C dxy
111 -0.493251 4 O dxx 145 -0.488562 5 C dzz
144 0.443061 5 C dyz 140 0.393088 5 C dxx
228 -0.390182 8 H py 130 0.342279 5 C s
Vector 130 Occ=0.000000D+00 E= 1.788055D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.878208 3 O dxy 25 0.854289 1 O dxy
188 -0.671318 7 Cl s 54 -0.613120 2 C dxy
27 -0.487591 1 O dyy 85 -0.475286 3 O dyy
24 0.441916 1 O dxx 82 0.428966 3 O dxx
26 0.386480 1 O dxz 84 0.364205 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793656D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.853755 6 Cl s 188 1.424115 7 Cl s
39 -1.110309 2 C s 25 -0.895687 1 O dxy
83 -0.899593 3 O dxy 54 0.688752 2 C dxy
167 -0.595841 6 Cl s 56 0.574474 2 C dyy
180 -0.504614 6 Cl dyy 182 -0.501780 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822274D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.359137 7 Cl s 204 -4.764465 7 Cl s
219 -3.219165 7 Cl dzz 217 -3.138730 7 Cl dyy
126 -3.005277 5 C s 214 -2.978165 7 Cl dxx
130 2.579672 5 C s 221 1.781268 8 H s
222 1.734227 8 H s 131 1.600606 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919216D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.057192 7 Cl s 204 -4.343193 7 Cl s
214 -3.907595 7 Cl dxx 217 -3.596574 7 Cl dyy
219 -3.585136 7 Cl dzz 126 -3.011490 5 C s
151 -2.013422 6 Cl s 122 1.732233 5 C s
97 -1.694871 4 O s 130 1.658085 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989877D+00
MO Center= -1.0D+00, 8.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.277862 6 Cl s 182 -3.347363 6 Cl dzz
180 -3.327186 6 Cl dyy 177 -3.304464 6 Cl dxx
167 -2.260674 6 Cl s 58 2.099111 2 C dzz
222 -2.049406 8 H s 223 2.050101 8 H s
130 -1.594194 5 C s 188 1.575552 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032207D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.339629 6 Cl s 86 -1.208914 3 O dyz
28 1.197552 1 O dyz 41 -0.611638 2 C py
70 0.556460 3 O py 12 0.482308 1 O py
182 -0.445447 6 Cl dzz 177 -0.441767 6 Cl dxx
180 -0.440162 6 Cl dyy 58 -0.407152 2 C dzz
Vector 136 Occ=0.000000D+00 E= 2.038496D+00
MO Center= -1.2D+00, 9.1D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.115740 6 Cl s 177 -3.000620 6 Cl dxx
182 -3.007948 6 Cl dzz 180 -2.991526 6 Cl dyy
223 2.644944 8 H s 58 -2.278212 2 C dzz
167 -2.188819 6 Cl s 10 1.970975 1 O s
130 -1.844851 5 C s 68 1.594246 3 O s
Vector 137 Occ=0.000000D+00 E= 2.059406D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.673378 6 Cl s 113 -1.135901 4 O dxz
114 1.064713 4 O dyy 142 -1.060072 5 C dxz
143 1.028896 5 C dyy 39 -0.969429 2 C s
99 0.843347 4 O py 100 -0.704450 4 O pz
145 -0.604744 5 C dzz 111 -0.581519 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.282846D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.101742 5 C dyz 221 -3.084396 8 H s
151 1.894476 6 Cl s 145 1.812349 5 C dzz
130 -1.771925 5 C s 188 1.585097 7 Cl s
223 1.466936 8 H s 143 1.296469 5 C dyy
115 1.280098 4 O dyz 122 1.212789 5 C s
Vector 139 Occ=0.000000D+00 E= 2.365770D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.937222 2 C dzz 68 -9.625685 3 O s
10 -9.491581 1 O s 35 7.664716 2 C s
13 -4.478735 1 O pz 55 -4.439140 2 C dxz
71 4.338842 3 O pz 57 -4.040536 2 C dyz
39 2.107697 2 C s 69 -1.683039 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383082D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.451269 7 Cl py 196 1.350565 7 Cl py
200 1.223543 7 Cl pz 197 -1.138262 7 Cl pz
198 0.897798 7 Cl px 202 0.844331 7 Cl py
195 -0.836378 7 Cl px 203 -0.715617 7 Cl pz
58 -0.679892 2 C dzz 68 0.627058 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450621D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.647718 7 Cl pz 221 -1.634668 8 H s
197 -1.420919 7 Cl pz 199 1.097503 7 Cl py
196 -1.014462 7 Cl py 203 -0.928511 7 Cl pz
144 0.812327 5 C dyz 141 -0.777778 5 C dxy
202 -0.766926 7 Cl py 145 0.669218 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482777D+00
MO Center= -1.1D+00, 7.3D-01, 6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.423488 2 C dyz 70 -1.441697 3 O py
86 1.410045 3 O dyz 42 1.362631 2 C pz
28 1.355128 1 O dyz 12 1.257033 1 O py
55 -1.215488 2 C dxz 97 -1.185512 4 O s
10 1.037816 1 O s 68 -0.932528 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484790D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.442305 2 C dxz 57 1.556936 2 C dyz
42 -1.522094 2 C pz 11 1.499744 1 O px
26 1.492556 1 O dxz 69 -1.377530 3 O px
58 1.344623 2 C dzz 84 1.315450 3 O dxz
54 -1.185710 2 C dxy 10 -1.120038 1 O s
Vector 144 Occ=0.000000D+00 E= 2.493316D+00
MO Center= 1.2D+00, -5.0D-01, -8.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.176173 4 O s 57 1.849462 2 C dyz
122 -1.001351 5 C s 212 -0.982823 7 Cl dyz
130 0.946259 5 C s 198 0.889599 7 Cl px
127 0.712247 5 C px 86 0.703820 3 O dyz
195 -0.705676 7 Cl px 70 -0.694002 3 O py
Vector 145 Occ=0.000000D+00 E= 2.501883D+00
MO Center= -9.8D-02, 4.3D-01, 9.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.990948 2 C dxz 42 -1.493333 2 C pz
57 -1.420955 2 C dyz 162 1.359715 6 Cl py
10 -1.351584 1 O s 68 1.353994 3 O s
159 -1.266113 6 Cl py 26 0.859065 1 O dxz
11 0.849315 1 O px 165 -0.846145 6 Cl py
Vector 146 Occ=0.000000D+00 E= 2.503931D+00
MO Center= 2.2D+00, -6.4D-01, -1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.832387 7 Cl dyy 213 -0.733563 7 Cl dzz
162 0.561535 6 Cl py 217 -0.540360 7 Cl dyy
159 -0.526636 6 Cl py 57 0.517638 2 C dyz
97 0.513956 4 O s 210 -0.514968 7 Cl dxz
219 0.490372 7 Cl dzz 55 -0.391216 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521652D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.091730 4 O s 122 -1.309768 5 C s
126 1.223740 5 C s 144 -1.143451 5 C dyz
198 -1.127966 7 Cl px 98 0.972850 4 O px
195 0.948803 7 Cl px 145 -0.941469 5 C dzz
212 -0.899615 7 Cl dyz 143 -0.886200 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536331D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156285 8 H s 130 2.138697 5 C s
161 1.455430 6 Cl px 97 -1.387510 4 O s
158 -1.316222 6 Cl px 58 1.079474 2 C dzz
55 -1.000703 2 C dxz 163 0.987959 6 Cl pz
164 -0.986000 6 Cl px 160 -0.916476 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566276D+00
MO Center= 1.0D+00, -9.4D-01, -9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.230460 4 O s 126 -3.970851 5 C s
101 1.708902 4 O s 99 1.671927 4 O py
221 -1.521977 8 H s 128 1.429554 5 C py
100 1.195259 4 O pz 115 1.143534 4 O dyz
124 1.131775 5 C py 112 1.098901 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593684D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.996730 7 Cl dxy 215 -0.795838 7 Cl dxy
212 -0.726125 7 Cl dyz 208 -0.689351 7 Cl dxx
218 0.581807 7 Cl dyz 214 0.573344 7 Cl dxx
210 -0.541999 7 Cl dxz 213 0.482953 7 Cl dzz
216 0.437810 7 Cl dxz 219 -0.360054 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606740D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.023964 6 Cl dxy 174 -0.660869 6 Cl dyy
178 -0.656642 6 Cl dxy 175 0.630762 6 Cl dyz
55 0.615564 2 C dxz 171 0.586161 6 Cl dxx
204 0.471454 7 Cl s 177 -0.445749 6 Cl dxx
222 -0.423063 8 H s 173 0.400778 6 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.623234D+00
MO Center= -3.4D-01, 1.6D-01, 6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.123225 4 O s 151 2.135169 6 Cl s
68 -1.899577 3 O s 58 -1.536282 2 C dzz
222 -1.373181 8 H s 128 1.203564 5 C py
163 1.192232 6 Cl pz 99 1.167946 4 O py
129 1.136466 5 C pz 101 1.112819 4 O s
Vector 153 Occ=0.000000D+00 E= 2.633582D+00
MO Center= 5.9D-02, 2.4D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.568424 8 H s 39 1.463876 2 C s
58 -1.139270 2 C dzz 151 -1.045230 6 Cl s
97 -1.021204 4 O s 163 -0.805378 6 Cl pz
166 0.731377 6 Cl pz 129 -0.710618 5 C pz
180 0.708792 6 Cl dyy 160 0.701843 6 Cl pz
Vector 154 Occ=0.000000D+00 E= 2.651813D+00
MO Center= 7.2D-02, 3.8D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.729114 1 O s 42 1.266935 2 C pz
173 1.238614 6 Cl dxz 68 -1.159619 3 O s
172 -1.042352 6 Cl dxy 14 0.871406 1 O s
13 0.863902 1 O pz 179 -0.835610 6 Cl dxz
178 0.711365 6 Cl dxy 38 0.656519 2 C pz
Vector 155 Occ=0.000000D+00 E= 2.662421D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.719764 2 C s 10 -2.773585 1 O s
58 -2.292226 2 C dzz 14 -1.634121 1 O s
13 -1.440789 1 O pz 6 1.262804 1 O s
55 1.201055 2 C dxz 42 -1.133063 2 C pz
27 0.982206 1 O dyy 64 0.949678 3 O s
Vector 156 Occ=0.000000D+00 E= 2.681062D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.706844 3 O s 42 -1.850001 2 C pz
10 -1.595532 1 O s 71 -1.390919 3 O pz
72 1.349451 3 O s 97 1.311986 4 O s
172 -0.876878 6 Cl dxy 38 -0.852139 2 C pz
14 -0.828431 1 O s 173 -0.807725 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709232D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.910260 4 O s 188 -3.592263 7 Cl s
122 -2.383303 5 C s 127 2.008223 5 C px
128 1.996770 5 C py 99 1.929536 4 O py
98 1.771349 4 O px 222 -1.426794 8 H s
101 1.384237 4 O s 221 1.390106 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751837D+00
MO Center= -2.2D+00, 1.3D+00, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.382367 1 O s 68 -8.350019 3 O s
42 7.874777 2 C pz 72 -4.428164 3 O s
14 4.296969 1 O s 13 3.543332 1 O pz
71 3.400139 3 O pz 38 3.039318 2 C pz
40 -1.792419 2 C px 41 -1.628978 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813789D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.626454 4 O s 188 3.123562 7 Cl s
126 -2.497379 5 C s 98 1.526016 4 O px
144 -1.448338 5 C dyz 129 1.317721 5 C pz
99 1.116427 4 O py 128 1.112856 5 C py
204 -1.086375 7 Cl s 219 -1.061551 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829357D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.271814 5 C py 68 -1.216346 3 O s
42 1.148541 2 C pz 10 0.967418 1 O s
125 -0.930104 5 C pz 120 -0.883623 5 C py
121 0.722855 5 C pz 129 0.720323 5 C pz
14 0.701640 1 O s 72 -0.647885 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872335D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.702943 2 C py 33 -1.131147 2 C py
41 -0.816091 2 C py 36 0.773413 2 C px
188 0.689551 7 Cl s 32 -0.509543 2 C px
38 0.486545 2 C pz 97 0.456879 4 O s
28 -0.425624 1 O dyz 42 -0.407481 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886918D+00
MO Center= 4.7D-01, -5.5D-02, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.121794 4 O s 222 -2.683207 8 H s
151 2.213806 6 Cl s 188 2.096439 7 Cl s
129 1.789711 5 C pz 122 -1.719548 5 C s
128 1.574365 5 C py 98 1.280819 4 O px
144 -1.243209 5 C dyz 99 1.044672 4 O py
Vector 163 Occ=0.000000D+00 E= 2.949566D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.712709 2 C px 32 -1.090221 2 C px
188 -1.085322 7 Cl s 58 -1.069122 2 C dzz
35 -1.022812 2 C s 40 -0.997705 2 C px
223 -0.970956 8 H s 68 0.902871 3 O s
10 0.872865 1 O s 97 -0.800614 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063258D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892254 4 O s 130 5.111474 5 C s
221 4.862379 8 H s 223 -3.710543 8 H s
101 -3.141062 4 O s 122 -3.041441 5 C s
140 -2.076358 5 C dxx 145 -1.622124 5 C dzz
188 1.566447 7 Cl s 229 -1.545736 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147373D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.939048 3 O s 10 4.377699 1 O s
14 -2.645366 1 O s 72 -2.655458 3 O s
43 2.136576 2 C s 87 -2.060236 3 O dzz
29 -1.893943 1 O dzz 82 -1.897309 3 O dxx
85 -1.865740 3 O dyy 39 1.812192 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176968D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.550326 4 O s 101 -2.763506 4 O s
114 -2.337882 4 O dyy 116 -2.261636 4 O dzz
111 -2.136554 4 O dxx 221 -1.899871 8 H s
93 -1.341014 4 O s 123 -1.237363 5 C px
141 1.237796 5 C dxy 122 1.213087 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221709D+00
MO Center= -2.6D+00, 1.6D+00, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.036125 1 O s 68 -4.617237 3 O s
38 -2.977897 2 C pz 29 -2.232537 1 O dzz
87 2.022624 3 O dzz 27 -1.655490 1 O dyy
24 -1.611902 1 O dxx 82 1.530339 3 O dxx
14 -1.479875 1 O s 85 1.474199 3 O dyy
Vector 168 Occ=0.000000D+00 E= 3.271171D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.330573 2 C dxy 50 -0.682204 2 C dyy
54 -0.658303 2 C dxy 47 0.618208 2 C dxx
49 0.553252 2 C dxz 97 -0.546624 4 O s
222 0.445216 8 H s 223 0.413442 8 H s
56 0.324490 2 C dyy 53 -0.319478 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332070D+00
MO Center= 7.5D-01, -1.1D+00, -9.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.871122 5 C dxy 139 0.835933 5 C dzz
138 -0.621671 5 C dyz 141 -0.573566 5 C dxy
145 -0.527441 5 C dzz 137 -0.482308 5 C dyy
144 0.433937 5 C dyz 68 0.399143 3 O s
48 -0.354562 2 C dxy 134 -0.354052 5 C dxx
Vector 170 Occ=0.000000D+00 E= 3.345174D+00
MO Center= 4.9D-01, -8.5D-01, -8.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.659898 4 O s 221 1.687006 8 H s
144 -1.412583 5 C dyz 123 1.291847 5 C px
151 -1.205779 6 Cl s 101 -1.129992 4 O s
125 -1.091716 5 C pz 198 1.058176 7 Cl px
130 0.979603 5 C s 111 -0.945986 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355109D+00
MO Center= -1.6D+00, 7.9D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.393332 4 O s 48 -1.129689 2 C dxy
130 1.001494 5 C s 221 0.941834 8 H s
10 0.933962 1 O s 223 -0.872604 8 H s
144 -0.799184 5 C dyz 68 0.794268 3 O s
151 0.722354 6 Cl s 123 0.700102 5 C px
Vector 172 Occ=0.000000D+00 E= 3.438743D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.998013 5 C dxz 137 -0.810890 5 C dyy
134 0.681979 5 C dxx 135 -0.583294 5 C dxy
138 0.523036 5 C dyz 142 -0.437678 5 C dxz
141 0.342593 5 C dxy 140 -0.339946 5 C dxx
113 0.332793 4 O dxz 143 0.333129 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.478859D+00
MO Center= 9.5D-01, -1.1D+00, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.660023 4 O s 126 3.336807 5 C s
142 -2.032179 5 C dxz 222 -1.662295 8 H s
128 1.621551 5 C py 122 -1.582631 5 C s
143 -1.476086 5 C dyy 221 -1.477897 8 H s
188 -1.324029 7 Cl s 141 -1.285615 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492614D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.545782 2 C dyz 86 0.709494 3 O dyz
28 0.698549 1 O dyz 49 0.605763 2 C dxz
48 -0.522731 2 C dxy 52 0.506412 2 C dzz
50 -0.344826 2 C dyy 70 -0.314648 3 O py
12 0.310568 1 O py 26 0.289679 1 O dxz
Vector 175 Occ=0.000000D+00 E= 3.518897D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.848587 3 O s 10 2.832718 1 O s
42 2.056317 2 C pz 49 1.616453 2 C dxz
51 -0.838210 2 C dyz 26 0.741719 1 O dxz
87 0.670903 3 O dzz 72 -0.667337 3 O s
14 0.661043 1 O s 84 0.649196 3 O dxz
Vector 176 Occ=0.000000D+00 E= 3.562944D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.357092 5 C s 97 -1.718991 4 O s
188 -1.693652 7 Cl s 122 -1.595205 5 C s
221 1.420846 8 H s 145 -1.354841 5 C dzz
143 -1.223814 5 C dyy 135 -1.130673 5 C dxy
136 0.971535 5 C dxz 141 0.862159 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.677573D+00
MO Center= 7.9D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.369496 5 C s 221 2.960741 8 H s
122 -2.862466 5 C s 68 -2.464933 3 O s
10 2.095819 1 O s 125 -2.070350 5 C pz
145 -2.032386 5 C dzz 229 -1.891793 8 H pz
42 1.606447 2 C pz 124 -1.417264 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691807D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.634194 1 O s 68 -12.694899 3 O s
42 8.917892 2 C pz 38 4.821224 2 C pz
13 3.736857 1 O pz 71 3.701980 3 O pz
72 -2.938915 3 O s 14 2.895191 1 O s
40 -2.034967 2 C px 41 -1.834734 2 C py
Vector 179 Occ=0.000000D+00 E= 3.921675D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.179862 8 H s 124 -1.910466 5 C py
126 -1.731924 5 C s 125 -1.663031 5 C pz
144 -1.412417 5 C dyz 135 1.093457 5 C dxy
229 -1.075172 8 H pz 228 -0.937016 8 H py
127 0.861700 5 C px 130 -0.851897 5 C s
Vector 180 Occ=0.000000D+00 E= 4.001538D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.102450 2 C s 58 1.742511 2 C dzz
35 -1.438288 2 C s 52 -1.375141 2 C dzz
55 -1.324049 2 C dxz 57 -1.224506 2 C dyz
56 -1.076568 2 C dyy 53 -1.050673 2 C dxx
49 0.834023 2 C dxz 51 0.772468 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.088487D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.036082 1 O s 68 -0.894954 3 O s
42 0.825467 2 C pz 225 0.826235 8 H py
226 -0.699180 8 H pz 229 0.674846 8 H pz
228 -0.662163 8 H py 224 -0.554487 8 H px
227 0.462851 8 H px 39 -0.413141 2 C s
Vector 182 Occ=0.000000D+00 E= 4.227043D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.790391 4 O s 126 -2.509838 5 C s
101 1.322579 4 O s 127 1.282012 5 C px
227 -1.230852 8 H px 221 -1.203002 8 H s
128 1.161230 5 C py 224 1.021795 8 H px
125 0.959384 5 C pz 124 0.924361 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653660D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.830835 7 Cl s 187 6.869130 7 Cl s
214 -4.228483 7 Cl dxx 217 -4.244728 7 Cl dyy
219 -4.236532 7 Cl dzz 186 -3.720642 7 Cl s
204 -3.266682 7 Cl s 208 -3.197809 7 Cl dxx
211 -3.198467 7 Cl dyy 213 -3.199416 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760209D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.826478 6 Cl s 150 6.434555 6 Cl s
182 -4.015534 6 Cl dzz 180 -3.947494 6 Cl dyy
177 -3.897695 6 Cl dxx 149 -3.458665 6 Cl s
171 -2.991084 6 Cl dxx 174 -2.968167 6 Cl dyy
176 -2.948571 6 Cl dzz 223 1.951907 8 H s
Vector 185 Occ=0.000000D+00 E= 4.853431D+00
MO Center= 6.9D-01, -7.4D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.901615 6 Cl s 150 2.670478 6 Cl s
177 -1.605351 6 Cl dxx 180 -1.566453 6 Cl dyy
223 1.516806 8 H s 182 -1.470258 6 Cl dzz
149 -1.427006 6 Cl s 130 -1.410323 5 C s
222 1.344856 8 H s 167 -1.271825 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086483D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004022 1 O py 66 0.972052 3 O py
4 -0.806144 1 O py 62 -0.779433 3 O py
12 -0.709751 1 O py 70 -0.703253 3 O py
7 0.439657 1 O px 130 0.439503 5 C s
65 0.437146 3 O px 16 0.391229 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120551D+00
MO Center= 7.3D-02, -1.8D+00, -1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.041741 4 O py 96 -0.885394 4 O pz
91 -0.840808 4 O py 92 0.714735 4 O pz
99 -0.680582 4 O py 94 -0.637629 4 O px
100 0.593229 4 O pz 90 0.514415 4 O px
98 0.441894 4 O px 103 0.386047 4 O py
Vector 188 Occ=0.000000D+00 E= 5.130830D+00
MO Center= -2.4D+00, 1.3D+00, 9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.980616 1 O px 65 0.955083 3 O px
151 0.912712 6 Cl s 3 -0.774250 1 O px
39 -0.771901 2 C s 130 -0.755697 5 C s
11 -0.751507 1 O px 61 -0.751578 3 O px
69 -0.714066 3 O px 150 0.619958 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166519D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.955536 3 O py 8 0.873032 1 O py
62 0.767824 3 O py 4 -0.703541 1 O py
7 0.589768 1 O px 3 -0.472764 1 O px
65 -0.469176 3 O px 151 0.417209 6 Cl s
70 0.408458 3 O py 51 0.395301 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192221D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.511475 2 C pz 68 -1.509768 3 O s
10 1.426824 1 O s 14 1.023393 1 O s
65 0.954402 3 O px 7 -0.941305 1 O px
72 -0.831105 3 O s 61 -0.763597 3 O px
3 0.746216 1 O px 66 -0.594074 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244358D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.056526 7 Cl s 204 -1.496258 7 Cl s
94 -1.155953 4 O px 96 1.056192 4 O pz
131 0.996019 5 C px 90 0.905479 4 O px
98 0.886779 4 O px 133 -0.815066 5 C pz
92 -0.807035 4 O pz 217 -0.628141 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200811D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.943604 2 C pz 9 1.633384 1 O pz
67 1.597488 3 O pz 29 1.024038 1 O dzz
87 -1.001214 3 O dzz 5 -0.893280 1 O pz
63 -0.874759 3 O pz 36 -0.661120 2 C px
37 -0.611405 2 C py 13 0.512120 1 O pz
Vector 193 Occ=0.000000D+00 E= 6.287125D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.587069 5 C s 126 -2.212487 5 C s
124 -1.856319 5 C py 95 -1.714936 4 O py
97 -1.599327 4 O s 143 1.388845 5 C dyy
123 -1.379711 5 C px 94 -1.329274 4 O px
112 -1.278893 4 O dxy 125 -1.197547 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.646537D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.211473 2 C dzz 35 6.172246 2 C s
68 -4.732858 3 O s 10 -4.550916 1 O s
39 -3.566965 2 C s 55 -2.476409 2 C dxz
71 2.407506 3 O pz 13 -2.381486 1 O pz
57 -2.275179 2 C dyz 53 1.999616 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765652D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.015174 1 O dxy 77 -0.944562 3 O dxy
79 0.493646 3 O dyy 25 -0.469984 1 O dxy
83 0.439722 3 O dxy 78 -0.429894 3 O dxz
18 0.415120 1 O dxx 21 -0.416615 1 O dyy
76 -0.403828 3 O dxx 20 0.351252 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767378D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.892017 3 O dxy 19 0.836696 1 O dxy
18 -0.531019 1 O dxx 21 0.484329 1 O dyy
76 0.470533 3 O dxx 79 -0.471901 3 O dyy
80 -0.460178 3 O dyz 83 0.416864 3 O dxy
25 -0.388830 1 O dxy 22 0.340362 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855814D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066940 4 O dxy 110 0.810241 4 O dzz
109 -0.779359 4 O dyz 105 -0.573327 4 O dxx
112 -0.544792 4 O dxy 116 -0.413011 4 O dzz
115 0.398224 4 O dyz 111 0.293305 4 O dxx
108 -0.236924 4 O dyy 141 0.177293 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872438D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.951918 1 O dxy 77 0.951533 3 O dxy
83 -0.502590 3 O dxy 21 -0.498760 1 O dyy
25 -0.501000 1 O dxy 79 -0.476192 3 O dyy
18 0.445326 1 O dxx 76 0.441101 3 O dxx
20 0.410947 1 O dxz 78 0.382551 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877049D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.932559 1 O dxy 77 0.925117 3 O dxy
18 -0.502015 1 O dxx 25 -0.491706 1 O dxy
83 -0.488407 3 O dxy 76 -0.480595 3 O dxx
21 0.466571 1 O dyy 79 0.452844 3 O dyy
80 0.410661 3 O dyz 22 0.390287 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905936D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.539951 4 O dxz 113 -0.916724 4 O dxz
109 -0.880601 4 O dyz 221 0.735621 8 H s
130 0.729033 5 C s 142 0.616153 5 C dxz
108 0.482162 4 O dyy 126 -0.452473 5 C s
128 -0.446201 5 C py 101 -0.423670 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037609D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.122753 1 O dyz 80 -1.121136 3 O dyz
28 -0.739371 1 O dyz 86 0.739465 3 O dyz
78 -0.448068 3 O dxz 20 0.427825 1 O dxz
19 -0.398220 1 O dxy 81 -0.367955 3 O dzz
23 0.364308 1 O dzz 77 0.355982 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.074905D+00
MO Center= 2.8D-01, -2.1D+00, -1.6D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.028501 4 O dxz 108 -0.970303 4 O dyy
113 -0.721496 4 O dxz 114 0.681645 4 O dyy
105 0.517865 4 O dxx 110 0.453097 4 O dzz
111 -0.362019 4 O dxx 142 -0.336793 5 C dxz
143 0.333772 5 C dyy 116 -0.320534 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.076801D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.133827 2 C dzz 68 -1.486417 3 O s
35 1.468366 2 C s 10 -1.417230 1 O s
78 -1.182151 3 O dxz 20 1.154310 1 O dxz
84 0.892585 3 O dxz 55 -0.775881 2 C dxz
26 -0.761237 1 O dxz 39 -0.732595 2 C s
Vector 204 Occ=0.000000D+00 E= 7.218811D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.500561 4 O dyz 97 -1.358375 4 O s
115 -1.240264 4 O dyz 140 0.850009 5 C dxx
100 -0.749032 4 O pz 144 -0.751336 5 C dyz
111 0.733605 4 O dxx 105 -0.708442 4 O dxx
130 0.609376 5 C s 99 -0.571133 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295737D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.393213 1 O s 68 -4.286601 3 O s
42 3.787518 2 C pz 38 2.650108 2 C pz
72 -2.123649 3 O s 14 2.110848 1 O s
13 1.941475 1 O pz 71 1.886196 3 O pz
40 -0.848957 2 C px 29 0.842682 1 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312416D+00
MO Center= 3.0D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.852785 4 O s 145 -1.728332 5 C dzz
126 1.697897 5 C s 106 -1.636550 4 O dxy
143 -1.580913 5 C dyy 112 1.427551 4 O dxy
98 1.356250 4 O px 221 1.285685 8 H s
144 -1.276859 5 C dyz 99 1.205569 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359440D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.584674 2 C dyz 80 -1.137221 3 O dyz
86 1.120919 3 O dyz 22 -1.112995 1 O dyz
28 1.091053 1 O dyz 55 0.704412 2 C dxz
70 -0.677890 3 O py 12 0.657239 1 O py
20 -0.553294 1 O dxz 54 -0.550935 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.368052D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.659274 2 C dxz 78 -1.241641 3 O dxz
84 1.246602 3 O dxz 20 -1.131205 1 O dxz
26 1.111650 1 O dxz 57 -0.942680 2 C dyz
22 0.776363 1 O dyz 28 -0.772907 1 O dyz
69 -0.749846 3 O px 11 0.650833 1 O px
Vector 209 Occ=0.000000D+00 E= 7.486773D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.076191 2 C s 35 1.891201 2 C s
68 1.585094 3 O s 10 1.481127 1 O s
50 -1.352485 2 C dyy 47 -1.344864 2 C dxx
56 -1.049903 2 C dyy 53 -1.043354 2 C dxx
9 -0.709506 1 O pz 67 0.706786 3 O pz
Vector 210 Occ=0.000000D+00 E= 8.918983D+00
MO Center= 9.5D-01, -1.3D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.817350 5 C s 122 6.371291 5 C s
134 -3.110527 5 C dxx 137 -3.120208 5 C dyy
139 -3.094247 5 C dzz 140 -2.590759 5 C dxx
143 -2.519382 5 C dyy 145 -2.492570 5 C dzz
118 -1.762030 5 C s 130 -1.426973 5 C s
Vector 211 Occ=0.000000D+00 E= 9.077361D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.519090 2 C s 35 4.926880 2 C s
58 -3.851955 2 C dzz 52 -3.196117 2 C dzz
53 -3.000550 2 C dxx 56 -3.000585 2 C dyy
47 -2.950038 2 C dxx 50 -2.944600 2 C dyy
31 -1.693078 2 C s 14 -1.595849 1 O s
Vector 212 Occ=0.000000D+00 E= 1.446105D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.935131 7 Cl s 188 4.804243 7 Cl s
185 -3.136143 7 Cl s 208 -2.604116 7 Cl dxx
211 -2.601247 7 Cl dyy 213 -2.602214 7 Cl dzz
217 -1.969342 7 Cl dyy 219 -1.965948 7 Cl dzz
214 -1.954544 7 Cl dxx 204 -1.522121 7 Cl s
Vector 213 Occ=0.000000D+00 E= 1.458479D+01
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.961878 6 Cl s 151 4.617424 6 Cl s
148 -3.135931 6 Cl s 171 -2.598098 6 Cl dxx
174 -2.596185 6 Cl dyy 176 -2.596359 6 Cl dzz
177 -1.937015 6 Cl dxx 180 -1.941392 6 Cl dyy
182 -1.941336 6 Cl dzz 149 1.350435 6 Cl s
Vector 214 Occ=0.000000D+00 E= 1.775768D+01
MO Center= 5.7D-02, -1.8D+00, -1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.436160 4 O s 97 5.801470 4 O s
105 -3.162437 4 O dxx 108 -3.160555 4 O dyy
110 -3.165226 4 O dzz 111 -2.536984 4 O dxx
116 -2.536091 4 O dzz 114 -2.518402 4 O dyy
101 -1.913787 4 O s 89 -1.901146 4 O s
Vector 215 Occ=0.000000D+00 E= 1.778568D+01
MO Center= -2.4D+00, 1.2D+00, 9.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.478833 3 O s 6 5.288395 1 O s
68 3.797203 3 O s 10 3.472436 1 O s
76 -2.295225 3 O dxx 79 -2.295315 3 O dyy
93 -2.292918 4 O s 81 -2.264727 3 O dzz
18 -2.206035 1 O dxx 21 -2.204839 1 O dyy
Vector 216 Occ=0.000000D+00 E= 1.790052D+01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.724186 1 O s 68 -6.648153 3 O s
6 5.182901 1 O s 64 -5.044029 3 O s
42 3.076781 2 C pz 23 -2.392796 1 O dzz
18 -2.368415 1 O dxx 21 -2.368840 1 O dyy
81 2.335287 3 O dzz 76 2.310750 3 O dxx
Vector 217 Occ=0.000000D+00 E= 2.593766D+01
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.369127 7 Cl py 190 2.345763 7 Cl py
194 -2.004895 7 Cl pz 191 -1.985126 7 Cl pz
196 -1.664329 7 Cl py 192 -1.481617 7 Cl px
189 -1.467005 7 Cl px 197 1.408489 7 Cl pz
195 1.040833 7 Cl px 199 0.864669 7 Cl py
Vector 218 Occ=0.000000D+00 E= 2.605209D+01
MO Center= 9.6D-01, -9.2D-03, 5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.491838 6 Cl py 153 2.466973 6 Cl py
159 -1.748957 6 Cl py 194 1.352258 7 Cl pz
191 1.340344 7 Cl pz 193 1.294341 7 Cl py
190 1.282916 7 Cl py 155 1.168051 6 Cl px
152 1.156444 6 Cl px 197 -0.958568 7 Cl pz
Vector 219 Occ=0.000000D+00 E= 2.611032D+01
MO Center= 1.9D+00, -4.8D-01, -7.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.007280 7 Cl pz 191 1.990592 7 Cl pz
193 1.973029 7 Cl py 190 1.956622 7 Cl py
156 -1.619616 6 Cl py 153 -1.604306 6 Cl py
197 -1.428229 7 Cl pz 196 -1.403695 7 Cl py
159 1.141651 6 Cl py 157 1.034235 6 Cl pz
Vector 220 Occ=0.000000D+00 E= 2.620721D+01
MO Center= 2.9D-01, 3.3D-01, 1.5D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.799357 6 Cl px 152 2.775358 6 Cl px
158 -1.987785 6 Cl px 157 1.933001 6 Cl pz
154 1.916410 6 Cl pz 160 -1.371593 6 Cl pz
161 1.076209 6 Cl px 223 -0.875407 8 H s
163 0.730482 6 Cl pz 130 0.724979 5 C s
Vector 221 Occ=0.000000D+00 E= 2.651788D+01
MO Center= 2.7D-01, 3.4D-01, 1.5D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.525306 6 Cl pz 154 2.510553 6 Cl pz
160 -1.830360 6 Cl pz 156 1.717674 6 Cl py
153 1.707657 6 Cl py 155 -1.616796 6 Cl px
152 -1.607346 6 Cl px 159 -1.245437 6 Cl py
158 1.172508 6 Cl px 163 1.025118 6 Cl pz
Vector 222 Occ=0.000000D+00 E= 2.689653D+01
MO Center= 2.6D+00, -8.6D-01, -1.8D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.118313 7 Cl px 192 3.121336 7 Cl px
195 -2.366161 7 Cl px 198 1.554650 7 Cl px
191 -1.399678 7 Cl pz 194 -1.401031 7 Cl pz
197 1.062078 7 Cl pz 190 0.765258 7 Cl py
193 0.765997 7 Cl py 200 -0.698173 7 Cl pz
Vector 223 Occ=0.000000D+00 E= 3.512216D+01
MO Center= 9.6D-01, -1.3D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.820926 5 C s 122 5.445710 5 C s
118 -4.496613 5 C s 140 -3.122992 5 C dxx
145 -2.931814 5 C dzz 143 -2.880049 5 C dyy
134 -2.721730 5 C dxx 139 -2.731739 5 C dzz
137 -2.698749 5 C dyy 117 2.533903 5 C s
Vector 224 Occ=0.000000D+00 E= 3.546045D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.035476 2 C s 35 5.339228 2 C s
31 -4.531289 2 C s 53 -3.337720 2 C dxx
56 -3.350547 2 C dyy 47 -2.805995 2 C dxx
50 -2.805095 2 C dyy 58 -2.597114 2 C dzz
52 -2.560903 2 C dzz 30 2.542376 2 C s
Vector 225 Occ=0.000000D+00 E= 6.690941D+01
MO Center= 2.3D-01, -2.0D+00, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.893834 4 O s 93 5.246397 4 O s
89 -4.255553 4 O s 88 2.669720 4 O s
111 -2.348373 4 O dxx 114 -2.334353 4 O dyy
116 -2.342565 4 O dzz 105 -2.291773 4 O dxx
108 -2.290931 4 O dyy 110 -2.294029 4 O dzz
Vector 226 Occ=0.000000D+00 E= 6.710060D+01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.848065 1 O s 64 3.850278 3 O s
68 3.638223 3 O s 10 3.560978 1 O s
2 -3.017776 1 O s 60 -3.025874 3 O s
1 1.887871 1 O s 59 1.892957 3 O s
18 -1.640518 1 O dxx 21 -1.639602 1 O dyy
Vector 227 Occ=0.000000D+00 E= 6.763042D+01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.835099 1 O s 68 -6.862648 3 O s
6 3.428758 1 O s 64 -3.438206 3 O s
42 3.328909 2 C pz 2 -3.090527 1 O s
60 3.096807 3 O s 24 -1.982630 1 O dxx
27 -1.983729 1 O dyy 82 1.987347 3 O dxx
Vector 228 Occ=0.000000D+00 E= 2.212374D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.976093 7 Cl s 185 -1.762940 7 Cl s
183 -1.553062 7 Cl s 187 1.105007 7 Cl s
188 1.079775 7 Cl s 186 0.782113 7 Cl s
208 -0.616648 7 Cl dxx 211 -0.616070 7 Cl dyy
213 -0.616270 7 Cl dzz 217 -0.438298 7 Cl dyy
Vector 229 Occ=0.000000D+00 E= 2.213615D+02
MO Center= 2.4D-01, 3.5D-01, 1.5D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.976036 6 Cl s 148 -1.762621 6 Cl s
146 -1.553050 6 Cl s 150 1.111350 6 Cl s
151 1.040543 6 Cl s 149 0.782637 6 Cl s
171 -0.615607 6 Cl dxx 174 -0.615212 6 Cl dyy
176 -0.615232 6 Cl dzz 177 -0.431821 6 Cl dxx
center of mass
--------------
x = 0.02762363 y = 0.00185493 z = -0.00160348
moments of inertia (a.u.)
------------------
2107.553967036484 1021.468831494130 1173.841318912449
1021.468831494130 3362.122068386675 -781.581200853580
1173.841318912449 -781.581200853580 2906.060464492289
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -36.000000 -36.000000 71.000000
1 1 0 0 -0.820022 -0.432295 -0.432295 0.044567
1 0 1 0 0.025149 0.014115 0.014115 -0.003082
1 0 0 1 -1.161626 -0.582225 -0.582225 0.002824
2 2 0 0 -51.280433 -540.132811 -540.132811 1028.985190
2 1 1 0 2.638295 255.241301 255.241301 -507.844308
2 1 0 1 4.986624 292.106031 292.106031 -579.225437
2 0 2 0 -46.999236 -229.586388 -229.586388 412.173541
2 0 1 1 -5.466572 -196.388787 -196.388787 387.311001
2 0 0 2 -57.274434 -344.097354 -344.097354 630.920275
Line search:
step= 1.00 grad=-4.1D-05 hess= 5.9D-05 energy= -1223.187677 mode=bracket
new step= 0.34 predicted energy= -1223.187702
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43757079 1.78853186 0.04234605
2 C 6.0000 -2.62371690 1.53118148 1.15994986
3 O 8.0000 -2.93755603 1.32802253 2.26013047
4 O 8.0000 0.32593959 -2.12315372 -1.61279301
5 C 6.0000 0.98329043 -1.29389342 -1.10940606
6 Cl 17.0000 0.22845806 0.35874336 1.53740443
7 Cl 17.0000 2.68013909 -0.87210493 -1.86790262
8 H 1.0000 0.80814811 -0.65079426 -0.20078574
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.4504445323
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0344743300 -0.0132417651 0.0027888497
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 229
number of shells: 91
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
C 0.70 49 17.0 434
Cl 1.00 88 17.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 466
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2Cl2H1O3 charge=-1 mult=1
Time after variat. SCF: 426.4
Time prior to 1st pass: 426.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252758
Stack Space remaining (MW): 62.26 62257788
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1223.1876769016 -1.56D+03 5.40D-05 2.27D-04 431.7
d= 0,ls=0.0,diis 2 -1223.1876976108 -2.07D-05 2.29D-05 5.95D-05 436.9
d= 0,ls=0.0,diis 3 -1223.1876917313 5.88D-06 1.77D-05 1.17D-04 442.2
d= 0,ls=0.0,diis 4 -1223.1877020670 -1.03D-05 3.09D-06 1.82D-06 447.4
d= 0,ls=0.0,diis 5 -1223.1877022487 -1.82D-07 7.46D-07 4.27D-08 452.7
Total DFT energy = -1223.187702248668
One electron energy = -2373.993371148352
Coulomb energy = 903.947960822488
Exchange-Corr. energy = -93.592736455141
Nuclear repulsion energy = 340.450444532336
Numeric. integr. density = 72.000003738104
Total iterative time = 26.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014152D+02
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.653934 7 Cl s 183 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.012862D+02
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.653934 6 Cl s 146 0.411635 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.907582D+01
MO Center= -2.9D+00, 1.3D+00, 2.3D+00, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552204 3 O s 60 0.463012 3 O s
68 0.040055 3 O s
Vector 4 Occ=2.000000D+00 E=-1.907556D+01
MO Center= -2.4D+00, 1.8D+00, 4.6D-02, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552203 1 O s 2 0.463014 1 O s
10 0.039044 1 O s
Vector 5 Occ=2.000000D+00 E=-1.905593D+01
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552626 4 O s 89 0.463491 4 O s
97 0.033151 4 O s
Vector 6 Occ=2.000000D+00 E=-1.023280D+01
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564996 2 C s 31 0.453203 2 C s
39 0.087980 2 C s 35 0.031638 2 C s
Vector 7 Occ=2.000000D+00 E=-1.019000D+01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565114 5 C s 118 0.453581 5 C s
126 0.069248 5 C s 122 0.029486 5 C s
Vector 8 Occ=2.000000D+00 E=-9.329307D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.612362 7 Cl s 185 0.500771 7 Cl s
184 -0.327287 7 Cl s 183 -0.121775 7 Cl s
Vector 9 Occ=2.000000D+00 E=-9.199933D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.612404 6 Cl s 148 0.500774 6 Cl s
147 -0.327290 6 Cl s 146 -0.121777 6 Cl s
Vector 10 Occ=2.000000D+00 E=-7.091885D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.095532 7 Cl px 191 -0.503963 7 Cl pz
192 0.296224 7 Cl px 190 0.259779 7 Cl py
194 -0.136268 7 Cl pz 193 0.070242 7 Cl py
195 0.046959 7 Cl px
Vector 11 Occ=2.000000D+00 E=-7.085576D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.855842 7 Cl py 191 -0.712858 7 Cl pz
189 -0.530869 7 Cl px 193 0.231359 7 Cl py
194 -0.192706 7 Cl pz 192 -0.143509 7 Cl px
196 0.036282 7 Cl py 197 -0.030221 7 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.084303D+00
MO Center= 2.7D+00, -8.7D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.871931 7 Cl pz 190 0.850028 7 Cl py
194 0.235701 7 Cl pz 193 0.229780 7 Cl py
189 0.199535 7 Cl px 192 0.053938 7 Cl px
197 0.036857 7 Cl pz 196 0.035929 7 Cl py
Vector 13 Occ=2.000000D+00 E=-6.958508D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.824445 6 Cl pz 153 0.716218 6 Cl py
152 -0.574061 6 Cl px 157 0.222886 6 Cl pz
156 0.193627 6 Cl py 155 -0.155197 6 Cl px
160 0.035067 6 Cl pz 159 0.030465 6 Cl py
Vector 14 Occ=2.000000D+00 E=-6.957942D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.921755 6 Cl px 154 0.799759 6 Cl pz
155 0.249188 6 Cl px 157 0.216207 6 Cl pz
153 -0.181815 6 Cl py 156 -0.049152 6 Cl py
158 0.039164 6 Cl px 160 0.033984 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.957606D+00
MO Center= 2.3D-01, 3.6D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.988068 6 Cl py 152 0.585766 6 Cl px
154 -0.450495 6 Cl pz 156 0.267110 6 Cl py
155 0.158354 6 Cl px 157 -0.121785 6 Cl pz
159 0.041963 6 Cl py
Vector 16 Occ=2.000000D+00 E=-1.032192D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.330453 3 O s 6 0.328692 1 O s
35 0.317918 2 C s 39 0.181457 2 C s
68 0.147356 3 O s 10 0.145404 1 O s
31 -0.126618 2 C s 60 -0.113836 3 O s
2 -0.113206 1 O s 30 -0.087280 2 C s
Vector 17 Occ=2.000000D+00 E=-9.918321D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368861 1 O s 64 -0.367290 3 O s
10 0.238545 1 O s 68 -0.237804 3 O s
34 -0.160576 2 C pz 38 -0.151802 2 C pz
2 -0.125348 1 O s 60 0.124798 3 O s
9 0.091986 1 O pz 67 0.090203 3 O pz
Vector 18 Occ=2.000000D+00 E=-9.897698D-01
MO Center= 5.3D-01, -1.9D+00, -1.5D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.494079 4 O s 97 0.280216 4 O s
122 0.222968 5 C s 89 -0.167148 4 O s
88 -0.108740 4 O s 126 0.102846 5 C s
118 -0.096121 5 C s 95 0.085387 4 O py
124 -0.079538 5 C py 120 -0.072104 5 C py
Vector 19 Occ=2.000000D+00 E=-6.956386D-01
MO Center= 2.4D+00, -9.4D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.671766 7 Cl s 186 -0.376373 7 Cl s
188 0.267506 7 Cl s 185 -0.209030 7 Cl s
122 0.121454 5 C s 184 0.102265 7 Cl s
93 -0.094745 4 O s 214 0.077146 7 Cl dxx
123 0.074531 5 C px 204 0.070345 7 Cl s
Vector 20 Occ=2.000000D+00 E=-5.474082D-01
MO Center= 2.6D-01, 2.9D-01, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.669204 6 Cl s 149 -0.388906 6 Cl s
151 0.345025 6 Cl s 148 -0.217295 6 Cl s
147 0.106218 6 Cl s 167 0.081024 6 Cl s
122 0.078001 5 C s 223 -0.067199 8 H s
130 0.060464 5 C s 182 0.057468 6 Cl dzz
Vector 21 Occ=2.000000D+00 E=-4.780510D-01
MO Center= 1.0D+00, -1.2D+00, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.435910 5 C s 97 -0.242635 4 O s
93 -0.227126 4 O s 187 -0.204854 7 Cl s
126 0.159143 5 C s 150 -0.152173 6 Cl s
221 0.142926 8 H s 188 -0.142206 7 Cl s
118 -0.134052 5 C s 220 0.120645 8 H s
Vector 22 Occ=2.000000D+00 E=-4.367588D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.414449 2 C s 10 -0.317872 1 O s
68 -0.319458 3 O s 64 -0.259559 3 O s
6 -0.257612 1 O s 9 0.200988 1 O pz
67 -0.199949 3 O pz 5 0.151051 1 O pz
63 -0.150152 3 O pz 39 0.140020 2 C s
Vector 23 Occ=2.000000D+00 E=-3.951882D-01
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253510 1 O pz 67 0.243981 3 O pz
10 -0.217526 1 O s 68 0.213015 3 O s
38 -0.202675 2 C pz 6 -0.189556 1 O s
64 0.186632 3 O s 5 0.180692 1 O pz
63 0.173937 3 O pz 13 0.163558 1 O pz
Vector 24 Occ=2.000000D+00 E=-3.866393D-01
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237716 2 C py 8 0.216185 1 O py
66 0.216692 3 O py 12 0.170312 1 O py
70 0.171095 3 O py 33 0.169186 2 C py
4 0.146583 1 O py 62 0.146942 3 O py
41 0.117436 2 C py 36 0.088163 2 C px
Vector 25 Occ=2.000000D+00 E=-3.833852D-01
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236947 2 C px 7 0.220678 1 O px
65 0.212453 3 O px 11 0.175783 1 O px
32 0.169081 2 C px 69 0.163413 3 O px
3 0.149526 1 O px 61 0.144605 3 O px
40 0.111863 2 C px 37 -0.098101 2 C py
Vector 26 Occ=2.000000D+00 E=-3.770292D-01
MO Center= 4.7D-01, -1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.252166 4 O px 97 -0.225004 4 O s
125 -0.198705 5 C pz 90 0.177682 4 O px
93 -0.174051 4 O s 98 0.174650 4 O px
95 0.161909 4 O py 124 -0.151555 5 C py
121 -0.140681 5 C pz 221 -0.134403 8 H s
Vector 27 Occ=2.000000D+00 E=-3.487990D-01
MO Center= 1.3D+00, -1.5D+00, -1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.241210 7 Cl px 96 0.223096 4 O pz
123 -0.219075 5 C px 100 0.170940 4 O pz
95 0.168139 4 O py 189 -0.156913 7 Cl px
92 0.155829 4 O pz 119 -0.149679 5 C px
187 0.145995 7 Cl s 188 0.144004 7 Cl s
Vector 28 Occ=2.000000D+00 E=-3.225058D-01
MO Center= 6.5D-01, -1.8D+00, -1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.236905 4 O py 96 -0.198159 4 O pz
99 0.192707 4 O py 124 0.168603 5 C py
100 -0.161666 4 O pz 91 0.160411 4 O py
94 -0.148527 4 O px 125 -0.139754 5 C pz
92 -0.134204 4 O pz 98 -0.121360 4 O px
Vector 29 Occ=2.000000D+00 E=-2.442588D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290036 1 O py 66 -0.290052 3 O py
12 0.237826 1 O py 70 -0.238095 3 O py
4 0.198347 1 O py 62 -0.198397 3 O py
7 0.104723 1 O px 65 -0.104775 3 O px
57 -0.092985 2 C dyz 11 0.085817 1 O px
Vector 30 Occ=2.000000D+00 E=-2.418772D-01
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300273 1 O px 65 -0.285324 3 O px
11 0.244133 1 O px 69 -0.235735 3 O px
3 0.205583 1 O px 61 -0.194712 3 O px
66 0.124423 3 O py 8 -0.110780 1 O py
70 0.100810 3 O py 55 -0.097487 2 C dxz
Vector 31 Occ=2.000000D+00 E=-1.960303D-01
MO Center= 2.5D+00, -9.7D-01, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.374834 7 Cl py 200 -0.309895 7 Cl pz
202 0.248481 7 Cl py 198 -0.233192 7 Cl px
190 -0.231446 7 Cl py 203 -0.205491 7 Cl pz
191 0.191318 7 Cl pz 196 0.173315 7 Cl py
201 -0.154247 7 Cl px 189 0.144024 7 Cl px
Vector 32 Occ=2.000000D+00 E=-1.919502D-01
MO Center= 2.2D+00, -1.0D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.405147 7 Cl pz 199 0.271950 7 Cl py
203 0.265043 7 Cl pz 191 -0.253214 7 Cl pz
197 0.191174 7 Cl pz 202 0.187344 7 Cl py
190 -0.168327 7 Cl py 196 0.126833 7 Cl py
96 0.114741 4 O pz 198 -0.098927 7 Cl px
Vector 33 Occ=2.000000D+00 E=-1.841861D-01
MO Center= 1.6D+00, -1.3D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.294880 7 Cl px 199 0.276243 7 Cl py
94 0.220742 4 O px 98 0.208419 4 O px
96 -0.197399 4 O pz 189 -0.186504 7 Cl px
201 0.180635 7 Cl px 100 -0.179018 4 O pz
202 0.178766 7 Cl py 190 -0.172209 7 Cl py
Vector 34 Occ=2.000000D+00 E=-8.869456D-02
MO Center= 2.5D-01, 3.0D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.409389 6 Cl px 164 0.322846 6 Cl px
162 -0.288142 6 Cl py 152 -0.259906 6 Cl px
165 -0.224310 6 Cl py 130 -0.207520 5 C s
158 0.194429 6 Cl px 153 0.182598 6 Cl py
223 0.179522 8 H s 159 -0.136515 6 Cl py
Vector 35 Occ=2.000000D+00 E=-8.627637D-02
MO Center= 3.0D-01, 2.9D-01, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.426403 6 Cl pz 166 0.321942 6 Cl pz
154 -0.268802 6 Cl pz 161 0.250038 6 Cl px
160 0.200815 6 Cl pz 164 0.191030 6 Cl px
152 -0.158524 6 Cl px 162 0.157520 6 Cl py
126 0.123028 5 C s 158 0.118623 6 Cl px
Vector 36 Occ=2.000000D+00 E=-8.454511D-02
MO Center= 2.3D-01, 3.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.406834 6 Cl py 165 0.304249 6 Cl py
163 -0.267199 6 Cl pz 153 -0.256792 6 Cl py
161 0.206701 6 Cl px 166 -0.198178 6 Cl pz
159 0.192001 6 Cl py 154 0.168347 6 Cl pz
164 0.156023 6 Cl px 152 -0.130477 6 Cl px
Vector 37 Occ=0.000000D+00 E= 7.445476D-02
MO Center= 9.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390167 5 C py 129 -0.317607 5 C pz
124 0.250788 5 C py 127 -0.236286 5 C px
99 -0.212003 4 O py 125 -0.208896 5 C pz
103 -0.207628 4 O py 132 0.206845 5 C py
95 -0.188741 4 O py 133 -0.188949 5 C pz
Vector 38 Occ=0.000000D+00 E= 1.024939D-01
MO Center= -3.4D+00, 1.8D+00, 9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.989409 2 C s 39 1.917618 2 C s
223 1.506613 8 H s 72 -1.308486 3 O s
14 -1.125614 1 O s 130 -1.074409 5 C s
44 -0.574511 2 C px 35 -0.385000 2 C s
75 0.374535 3 O pz 17 -0.330497 1 O pz
Vector 39 Occ=0.000000D+00 E= 1.128414D-01
MO Center= 2.8D+00, -9.1D-01, -2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.450786 7 Cl s 223 -2.198766 8 H s
205 -1.441346 7 Cl px 130 -1.359279 5 C s
131 -1.152252 5 C px 133 1.056854 5 C pz
207 0.692631 7 Cl pz 126 -0.625020 5 C s
167 0.563069 6 Cl s 101 0.382553 4 O s
Vector 40 Occ=0.000000D+00 E= 1.301911D-01
MO Center= 9.7D-01, -1.4D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.496486 8 H s 130 -3.098065 5 C s
133 -1.658196 5 C pz 167 -1.274684 6 Cl s
132 -1.175928 5 C py 101 -1.000909 4 O s
222 0.683072 8 H s 43 -0.665194 2 C s
204 -0.579041 7 Cl s 39 -0.568133 2 C s
Vector 41 Occ=0.000000D+00 E= 1.553740D-01
MO Center= -1.5D+00, 6.2D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.238057 5 C s 101 1.125687 4 O s
223 1.026098 8 H s 204 -0.907556 7 Cl s
46 0.895981 2 C pz 14 0.832152 1 O s
72 -0.803273 3 O s 131 0.795943 5 C px
205 0.728368 7 Cl px 45 0.584940 2 C py
Vector 42 Occ=0.000000D+00 E= 1.571195D-01
MO Center= -2.3D+00, 1.3D+00, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.363367 1 O s 72 -2.028769 3 O s
46 1.787634 2 C pz 223 1.242908 8 H s
130 -1.119774 5 C s 42 1.016662 2 C pz
45 -0.841469 2 C py 41 -0.595747 2 C py
167 -0.584217 6 Cl s 101 0.455539 4 O s
Vector 43 Occ=0.000000D+00 E= 1.592854D-01
MO Center= -2.7D+00, 1.5D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.493816 3 O s 14 -0.946080 1 O s
44 0.926538 2 C px 46 -0.920755 2 C pz
40 0.709623 2 C px 223 -0.565270 8 H s
42 -0.500185 2 C pz 15 -0.384712 1 O px
39 -0.385291 2 C s 36 0.349670 2 C px
Vector 44 Occ=0.000000D+00 E= 1.608639D-01
MO Center= -8.0D-01, 9.5D-03, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.738587 5 C s 101 -1.489816 4 O s
204 1.415929 7 Cl s 131 -1.334470 5 C px
14 1.106836 1 O s 72 -0.976059 3 O s
46 0.924077 2 C pz 205 -0.861571 7 Cl px
132 -0.790541 5 C py 130 -0.698525 5 C s
Vector 45 Occ=0.000000D+00 E= 1.674901D-01
MO Center= 3.8D-01, 1.6D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.848421 5 C s 223 -4.171424 8 H s
167 1.965466 6 Cl s 101 -1.406756 4 O s
204 -1.134748 7 Cl s 170 -1.033875 6 Cl pz
44 -1.017448 2 C px 205 0.614255 7 Cl px
131 0.597325 5 C px 43 -0.499475 2 C s
Vector 46 Occ=0.000000D+00 E= 1.744820D-01
MO Center= -1.3D+00, 5.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.437738 4 O s 126 -1.334920 5 C s
45 -1.172141 2 C py 132 0.724058 5 C py
46 -0.514088 2 C pz 205 0.472847 7 Cl px
167 -0.455127 6 Cl s 133 0.414891 5 C pz
207 -0.393185 7 Cl pz 170 0.378970 6 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.788671D-01
MO Center= 1.3D+00, -4.7D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.912009 8 H s 130 1.789723 5 C s
72 -1.258575 3 O s 43 1.066001 2 C s
46 0.925294 2 C pz 39 0.872093 2 C s
101 -0.736543 4 O s 44 0.699858 2 C px
207 -0.689435 7 Cl pz 206 0.670283 7 Cl py
Vector 48 Occ=0.000000D+00 E= 1.967142D-01
MO Center= 7.7D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.519391 8 H s 130 2.479535 5 C s
43 1.894474 2 C s 44 1.599292 2 C px
206 -1.431110 7 Cl py 132 1.417799 5 C py
133 0.994530 5 C pz 167 -0.963017 6 Cl s
14 -0.853633 1 O s 207 -0.723522 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.060156D-01
MO Center= 1.8D+00, -7.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.147514 8 H s 130 -4.123622 5 C s
131 1.413167 5 C px 43 -1.328055 2 C s
205 -1.332472 7 Cl px 207 -1.276303 7 Cl pz
101 1.268743 4 O s 167 -1.013585 6 Cl s
170 0.923665 6 Cl pz 44 -0.868307 2 C px
Vector 50 Occ=0.000000D+00 E= 2.132961D-01
MO Center= 1.2D+00, -7.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.732139 5 C pz 204 1.196438 7 Cl s
39 -1.033996 2 C s 207 -1.031058 7 Cl pz
131 -0.898656 5 C px 223 -0.836836 8 H s
206 0.816618 7 Cl py 132 -0.806418 5 C py
72 0.614910 3 O s 188 0.513570 7 Cl s
Vector 51 Occ=0.000000D+00 E= 2.252559D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.606964 5 C px 170 -1.211107 6 Cl pz
130 1.163486 5 C s 44 1.054701 2 C px
204 -0.993171 7 Cl s 43 0.808043 2 C s
223 -0.775003 8 H s 126 -0.708900 5 C s
45 -0.572638 2 C py 39 -0.567898 2 C s
Vector 52 Occ=0.000000D+00 E= 2.316714D-01
MO Center= 2.0D-01, 3.9D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.072031 5 C s 204 -2.345116 7 Cl s
39 2.205352 2 C s 132 1.510980 5 C py
169 -1.115613 6 Cl py 205 1.083127 7 Cl px
222 -1.035212 8 H s 223 -0.994643 8 H s
168 -0.914938 6 Cl px 72 -0.832374 3 O s
Vector 53 Occ=0.000000D+00 E= 2.473445D-01
MO Center= -1.7D-02, -4.7D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.198831 5 C s 204 -6.567737 7 Cl s
223 -3.457025 8 H s 131 3.212574 5 C px
133 -2.366784 5 C pz 205 1.864187 7 Cl px
206 1.633813 7 Cl py 167 1.231674 6 Cl s
188 1.148691 7 Cl s 169 -1.018193 6 Cl py
Vector 54 Occ=0.000000D+00 E= 2.483656D-01
MO Center= -1.3D+00, 7.4D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.263487 2 C s 130 3.566329 5 C s
204 -3.149709 7 Cl s 14 -2.904574 1 O s
72 -2.816206 3 O s 43 1.990744 2 C s
131 1.637340 5 C px 35 -1.624854 2 C s
75 1.482753 3 O pz 17 -1.291724 1 O pz
Vector 55 Occ=0.000000D+00 E= 2.524324D-01
MO Center= 2.6D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.802710 5 C s 223 -10.942123 8 H s
133 3.236049 5 C pz 39 -2.245300 2 C s
132 1.954459 5 C py 222 -1.926932 8 H s
167 1.754825 6 Cl s 14 1.349522 1 O s
126 -1.303083 5 C s 43 -1.040742 2 C s
Vector 56 Occ=0.000000D+00 E= 2.752172D-01
MO Center= 8.7D-01, -1.4D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.709558 7 Cl s 130 -6.250321 5 C s
188 -3.258456 7 Cl s 205 -3.179245 7 Cl px
223 -3.109929 8 H s 131 -2.966737 5 C px
207 1.825865 7 Cl pz 133 1.500934 5 C pz
167 1.082307 6 Cl s 43 1.016213 2 C s
Vector 57 Occ=0.000000D+00 E= 2.789453D-01
MO Center= -4.5D-01, 6.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.857388 2 C s 223 -5.812794 8 H s
130 3.640313 5 C s 168 3.091583 6 Cl px
72 -2.408526 3 O s 14 -2.327006 1 O s
167 -2.051920 6 Cl s 151 1.869253 6 Cl s
44 1.842914 2 C px 204 1.748837 7 Cl s
Vector 58 Occ=0.000000D+00 E= 3.007307D-01
MO Center= -1.4D+00, 3.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.523910 7 Cl s 223 -4.327998 8 H s
39 2.920875 2 C s 126 2.238734 5 C s
133 2.160827 5 C pz 43 -2.122888 2 C s
131 -2.030711 5 C px 101 -1.837391 4 O s
205 -1.325612 7 Cl px 103 -1.308808 4 O py
Vector 59 Occ=0.000000D+00 E= 3.014161D-01
MO Center= -1.2D-01, 5.1D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.258114 8 H s 130 -9.235708 5 C s
167 -5.993938 6 Cl s 151 2.986081 6 Cl s
39 -2.321492 2 C s 170 1.984109 6 Cl pz
222 1.748185 8 H s 43 -1.732483 2 C s
168 -1.474496 6 Cl px 133 -1.437260 5 C pz
Vector 60 Occ=0.000000D+00 E= 3.181102D-01
MO Center= -3.1D-01, -6.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.572901 5 C s 223 -4.677916 8 H s
204 -4.007600 7 Cl s 126 3.985069 5 C s
101 -3.903519 4 O s 132 1.954284 5 C py
103 -1.758069 4 O py 102 -1.678246 4 O px
43 1.595256 2 C s 131 1.395311 5 C px
Vector 61 Occ=0.000000D+00 E= 3.297782D-01
MO Center= -1.0D+00, 5.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.123139 5 C s 204 -4.786091 7 Cl s
167 3.122638 6 Cl s 223 -3.103227 8 H s
131 2.355809 5 C px 151 -2.291462 6 Cl s
170 -1.853319 6 Cl pz 43 1.529743 2 C s
133 -1.533830 5 C pz 205 1.373774 7 Cl px
Vector 62 Occ=0.000000D+00 E= 3.428018D-01
MO Center= -1.7D+00, 5.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.415423 1 O s 223 3.305919 8 H s
72 -2.375152 3 O s 17 2.316177 1 O pz
42 2.256442 2 C pz 75 2.171879 3 O pz
204 -2.145489 7 Cl s 68 -1.305032 3 O s
43 -1.288208 2 C s 131 1.293194 5 C px
Vector 63 Occ=0.000000D+00 E= 3.642567D-01
MO Center= -6.4D-01, -4.9D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.446487 5 C s 72 -3.017476 3 O s
42 1.910484 2 C pz 132 1.872071 5 C py
14 1.858081 1 O s 222 -1.770932 8 H s
103 -1.735392 4 O py 17 1.701637 1 O pz
75 1.527713 3 O pz 10 1.068621 1 O s
Vector 64 Occ=0.000000D+00 E= 3.668805D-01
MO Center= -5.4D-01, 1.3D-01, 3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.713492 8 H s 126 -3.366942 5 C s
133 -2.446330 5 C pz 130 -2.270324 5 C s
17 1.720264 1 O pz 132 -1.640546 5 C py
75 1.506807 3 O pz 42 1.478293 2 C pz
14 1.423250 1 O s 72 -1.401710 3 O s
Vector 65 Occ=0.000000D+00 E= 3.759103D-01
MO Center= -1.7D+00, 5.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.641720 3 O py 133 1.546663 5 C pz
45 -1.402170 2 C py 104 -1.181261 4 O pz
126 1.178170 5 C s 46 -1.145912 2 C pz
15 1.116885 1 O px 131 1.073747 5 C px
101 0.998553 4 O s 223 -0.981794 8 H s
Vector 66 Occ=0.000000D+00 E= 3.777285D-01
MO Center= -1.5D+00, 4.6D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.948410 5 C s 223 -2.556720 8 H s
101 -1.906327 4 O s 73 -1.713636 3 O px
167 1.560585 6 Cl s 204 1.490910 7 Cl s
16 -1.286801 1 O py 44 1.198544 2 C px
130 1.184774 5 C s 102 -1.141723 4 O px
Vector 67 Occ=0.000000D+00 E= 3.890577D-01
MO Center= -2.2D+00, 1.3D+00, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.323850 5 C s 204 -4.125923 7 Cl s
223 -3.861985 8 H s 39 -3.742128 2 C s
101 -2.151167 4 O s 167 2.107780 6 Cl s
126 1.725331 5 C s 44 1.706684 2 C px
133 -1.666824 5 C pz 131 1.634313 5 C px
Vector 68 Occ=0.000000D+00 E= 3.930637D-01
MO Center= -7.9D-01, -3.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.118056 5 C s 223 -6.089236 8 H s
101 -5.501723 4 O s 72 -4.397721 3 O s
167 3.302006 6 Cl s 126 3.051361 5 C s
14 2.859780 1 O s 39 2.438572 2 C s
46 1.990051 2 C pz 222 -1.815004 8 H s
Vector 69 Occ=0.000000D+00 E= 3.964440D-01
MO Center= -1.6D+00, 6.7D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.893064 1 O s 223 4.789531 8 H s
72 -4.751107 3 O s 130 -3.665512 5 C s
167 -3.471802 6 Cl s 42 2.838746 2 C pz
46 2.530422 2 C pz 101 2.491074 4 O s
39 -2.431607 2 C s 126 -2.134647 5 C s
Vector 70 Occ=0.000000D+00 E= 4.325588D-01
MO Center= -5.5D-02, -1.4D+00, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.554380 5 C px 204 -4.372022 7 Cl s
133 -3.358322 5 C pz 102 -2.261738 4 O px
72 -2.128745 3 O s 97 -2.084068 4 O s
223 2.050326 8 H s 104 1.744688 4 O pz
222 1.641455 8 H s 14 1.571075 1 O s
Vector 71 Occ=0.000000D+00 E= 4.637964D-01
MO Center= -1.8D+00, 9.4D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.437146 2 C s 14 -6.000930 1 O s
72 -5.959204 3 O s 43 4.677046 2 C s
204 -3.370161 7 Cl s 130 3.048851 5 C s
131 2.000922 5 C px 101 1.960482 4 O s
223 -1.565269 8 H s 75 1.455622 3 O pz
Vector 72 Occ=0.000000D+00 E= 4.704474D-01
MO Center= 9.4D-01, -1.2D+00, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.460052 5 C s 101 -7.813271 4 O s
130 3.748053 5 C s 223 -2.556756 8 H s
128 -2.335773 5 C py 204 2.294094 7 Cl s
103 -2.219945 4 O py 39 2.155516 2 C s
131 -2.162274 5 C px 133 1.963812 5 C pz
Vector 73 Occ=0.000000D+00 E= 5.216438D-01
MO Center= 3.1D+00, -7.8D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.855577 5 C s 201 2.711004 7 Cl px
130 -2.657875 5 C s 188 -2.419457 7 Cl s
101 1.776798 4 O s 223 1.718575 8 H s
203 -1.519088 7 Cl pz 205 -1.338608 7 Cl px
127 1.325632 5 C px 131 1.064057 5 C px
Vector 74 Occ=0.000000D+00 E= 5.402278D-01
MO Center= 2.2D+00, -9.1D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.837468 2 C s 101 0.777342 4 O s
131 0.699600 5 C px 126 -0.621853 5 C s
204 -0.528898 7 Cl s 215 -0.530758 7 Cl dxy
202 -0.516229 7 Cl py 201 0.497287 7 Cl px
206 0.481113 7 Cl py 214 0.445253 7 Cl dxx
Vector 75 Occ=0.000000D+00 E= 5.676440D-01
MO Center= 1.5D+00, -7.8D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.252733 8 H s 126 -3.200782 5 C s
151 -1.670623 6 Cl s 101 -1.638776 4 O s
122 1.506485 5 C s 128 -1.355719 5 C py
127 -1.118556 5 C px 97 -1.017487 4 O s
221 -0.997759 8 H s 143 0.851825 5 C dyy
Vector 76 Occ=0.000000D+00 E= 5.766746D-01
MO Center= 1.6D+00, -7.1D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.361665 5 C s 39 -2.676559 2 C s
101 -2.419630 4 O s 130 -2.025934 5 C s
204 1.271656 7 Cl s 202 -1.189922 7 Cl py
127 -1.108471 5 C px 122 -0.985791 5 C s
14 0.908278 1 O s 132 -0.911613 5 C py
Vector 77 Occ=0.000000D+00 E= 5.850987D-01
MO Center= 2.5D+00, -8.6D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.303391 7 Cl py 203 -1.243806 7 Cl pz
201 -0.959510 7 Cl px 207 0.814859 7 Cl pz
206 -0.747528 7 Cl py 199 -0.671105 7 Cl py
200 0.621551 7 Cl pz 205 0.580400 7 Cl px
14 -0.468531 1 O s 198 0.438472 7 Cl px
Vector 78 Occ=0.000000D+00 E= 5.881099D-01
MO Center= 2.4D+00, -9.3D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.708007 5 C py 222 -0.673261 8 H s
219 0.651037 7 Cl dzz 130 0.555846 5 C s
217 -0.550491 7 Cl dyy 206 -0.543887 7 Cl py
216 0.546592 7 Cl dxz 202 0.506801 7 Cl py
126 -0.475679 5 C s 39 0.454244 2 C s
Vector 79 Occ=0.000000D+00 E= 5.989154D-01
MO Center= 2.2D-01, 2.0D-02, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.414703 2 C s 126 -4.334612 5 C s
130 3.495190 5 C s 151 2.262822 6 Cl s
35 -2.170677 2 C s 223 -2.039158 8 H s
72 -2.003619 3 O s 122 1.817744 5 C s
14 -1.762515 1 O s 132 1.292832 5 C py
Vector 80 Occ=0.000000D+00 E= 6.154075D-01
MO Center= 1.7D-01, -1.0D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.044786 5 C s 223 -7.618878 8 H s
126 -6.244927 5 C s 39 -4.890014 2 C s
222 -2.601856 8 H s 122 2.535355 5 C s
133 2.227185 5 C pz 72 1.895337 3 O s
35 1.831932 2 C s 167 1.645101 6 Cl s
Vector 81 Occ=0.000000D+00 E= 6.255298D-01
MO Center= 4.3D-01, 2.3D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.319876 5 C s 223 -1.706594 8 H s
204 -1.646859 7 Cl s 101 -1.443394 4 O s
166 1.246721 6 Cl pz 170 -0.936074 6 Cl pz
126 -0.905398 5 C s 165 0.841109 6 Cl py
203 -0.794524 7 Cl pz 169 -0.734497 6 Cl py
Vector 82 Occ=0.000000D+00 E= 6.338480D-01
MO Center= 1.4D+00, -7.3D-01, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.874213 5 C s 204 -3.629241 7 Cl s
126 3.198059 5 C s 223 -3.183706 8 H s
101 -3.085097 4 O s 188 2.190982 7 Cl s
39 1.697036 2 C s 43 1.610255 2 C s
131 1.446070 5 C px 14 -1.368787 1 O s
Vector 83 Occ=0.000000D+00 E= 6.380498D-01
MO Center= 6.9D-01, -4.2D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.480395 5 C s 223 4.527973 8 H s
130 -2.903383 5 C s 122 -2.744104 5 C s
204 -2.353285 7 Cl s 188 1.987275 7 Cl s
133 -1.818543 5 C pz 43 -1.729085 2 C s
140 -1.507221 5 C dxx 143 -1.500390 5 C dyy
Vector 84 Occ=0.000000D+00 E= 6.612072D-01
MO Center= -6.9D-01, 6.8D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.058521 5 C s 166 -1.606351 6 Cl pz
222 -1.590417 8 H s 72 1.531770 3 O s
188 1.470998 7 Cl s 41 1.457720 2 C py
223 -1.441607 8 H s 14 -1.123850 1 O s
129 0.859230 5 C pz 167 0.859183 6 Cl s
Vector 85 Occ=0.000000D+00 E= 6.725603D-01
MO Center= 9.0D-01, -1.3D-02, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.829602 7 Cl s 204 -5.561734 7 Cl s
130 4.226863 5 C s 187 -2.142514 7 Cl s
39 -1.808816 2 C s 131 1.764014 5 C px
43 1.502341 2 C s 164 -1.494170 6 Cl px
168 1.432062 6 Cl px 205 1.429026 7 Cl px
Vector 86 Occ=0.000000D+00 E= 6.879748D-01
MO Center= -1.1D+00, 7.3D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932321 2 C s 188 2.706073 7 Cl s
14 -2.431877 1 O s 204 -2.117991 7 Cl s
126 -1.933269 5 C s 35 -1.791142 2 C s
42 -1.379649 2 C pz 165 1.182014 6 Cl py
56 -1.078089 2 C dyy 130 0.946489 5 C s
Vector 87 Occ=0.000000D+00 E= 6.958794D-01
MO Center= -1.3D-01, 2.9D-01, 6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.115755 2 C s 188 3.096858 7 Cl s
35 -3.042251 2 C s 223 3.045011 8 H s
204 -2.005673 7 Cl s 14 -1.886339 1 O s
53 -1.717938 2 C dxx 72 -1.683021 3 O s
56 -1.525338 2 C dyy 130 -1.503053 5 C s
Vector 88 Occ=0.000000D+00 E= 7.034407D-01
MO Center= -1.0D+00, 9.0D-01, 9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.659137 2 C s 14 -3.048704 1 O s
35 -2.409629 2 C s 223 1.541449 8 H s
53 -1.465666 2 C dxx 41 1.277364 2 C py
58 -1.261519 2 C dzz 17 -1.189771 1 O pz
204 -1.191832 7 Cl s 72 -1.099824 3 O s
Vector 89 Occ=0.000000D+00 E= 7.050139D-01
MO Center= -9.8D-01, 5.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.318747 2 C s 126 -8.159094 5 C s
72 -4.126461 3 O s 35 -3.409816 2 C s
188 2.724318 7 Cl s 14 -2.604149 1 O s
122 2.437209 5 C s 222 2.347306 8 H s
43 2.247612 2 C s 130 2.080530 5 C s
Vector 90 Occ=0.000000D+00 E= 7.135700D-01
MO Center= -3.3D-01, 4.5D-01, 1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.170987 2 C pz 72 -4.571332 3 O s
68 -3.373843 3 O s 14 3.340209 1 O s
39 3.104940 2 C s 10 2.986099 1 O s
130 2.515043 5 C s 151 -2.406794 6 Cl s
223 -1.729955 8 H s 75 1.712001 3 O pz
Vector 91 Occ=0.000000D+00 E= 7.254429D-01
MO Center= 2.0D-01, -4.6D-02, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.029045 2 C s 126 8.893778 5 C s
188 -7.728106 7 Cl s 204 6.982361 7 Cl s
223 -3.860789 8 H s 72 -3.337731 3 O s
35 -3.158751 2 C s 122 -2.715812 5 C s
187 2.728624 7 Cl s 131 -2.282343 5 C px
Vector 92 Occ=0.000000D+00 E= 7.360607D-01
MO Center= -1.8D+00, 1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.238360 2 C s 35 -2.425273 2 C s
126 -2.054051 5 C s 130 2.034090 5 C s
58 -1.556750 2 C dzz 53 -1.455896 2 C dxx
223 -1.249062 8 H s 14 -1.214370 1 O s
40 1.205717 2 C px 151 -1.176188 6 Cl s
Vector 93 Occ=0.000000D+00 E= 7.538879D-01
MO Center= -1.0D+00, 7.7D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.724461 8 H s 151 3.272532 6 Cl s
130 -2.493924 5 C s 126 2.407134 5 C s
167 -2.407082 6 Cl s 39 -2.296970 2 C s
14 1.337054 1 O s 188 1.331569 7 Cl s
150 -1.172659 6 Cl s 180 -0.883212 6 Cl dyy
Vector 94 Occ=0.000000D+00 E= 7.676082D-01
MO Center= -2.4D-01, 2.9D-01, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.817571 6 Cl s 223 7.629301 8 H s
130 -6.951024 5 C s 167 -5.206214 6 Cl s
42 -4.698900 2 C pz 72 3.998972 3 O s
126 -3.645346 5 C s 68 2.953187 3 O s
150 -2.891680 6 Cl s 222 2.592212 8 H s
Vector 95 Occ=0.000000D+00 E= 7.840219D-01
MO Center= 1.5D-01, -1.3D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.543679 2 C pz 14 5.952201 1 O s
72 -4.077269 3 O s 222 -3.985401 8 H s
151 3.850161 6 Cl s 68 -3.793428 3 O s
10 3.575440 1 O s 130 -2.672110 5 C s
39 -2.606349 2 C s 17 2.054896 1 O pz
Vector 96 Occ=0.000000D+00 E= 7.851511D-01
MO Center= -4.8D-01, 5.6D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.269806 2 C pz 14 5.725915 1 O s
223 5.048405 8 H s 72 -4.317321 3 O s
10 3.611475 1 O s 188 3.437278 7 Cl s
167 -3.184750 6 Cl s 68 -3.067206 3 O s
151 3.032711 6 Cl s 222 2.842013 8 H s
Vector 97 Occ=0.000000D+00 E= 8.186534D-01
MO Center= 2.6D-01, -6.7D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.789999 5 C s 101 -4.529707 4 O s
130 4.390491 5 C s 222 -3.765826 8 H s
223 -3.547918 8 H s 127 -3.173546 5 C px
42 -2.966088 2 C pz 14 -2.472540 1 O s
72 2.218800 3 O s 97 -2.198144 4 O s
Vector 98 Occ=0.000000D+00 E= 8.566296D-01
MO Center= 1.7D+00, -7.9D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.975463 7 Cl s 130 3.565305 5 C s
204 -2.507173 7 Cl s 151 -2.332326 6 Cl s
187 -2.009080 7 Cl s 97 1.827784 4 O s
223 -1.520210 8 H s 217 -1.386151 7 Cl dyy
201 -1.300057 7 Cl px 205 1.237723 7 Cl px
Vector 99 Occ=0.000000D+00 E= 8.585741D-01
MO Center= 1.0D+00, -1.0D+00, -9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.041099 5 C s 10 0.825382 1 O s
42 0.768136 2 C pz 129 -0.763544 5 C pz
223 -0.740077 8 H s 128 0.716063 5 C py
72 -0.690442 3 O s 143 -0.612453 5 C dyy
127 -0.532032 5 C px 142 0.501988 5 C dxz
Vector 100 Occ=0.000000D+00 E= 8.768581D-01
MO Center= 1.2D+00, -7.3D-01, -5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.965566 4 O s 129 2.858508 5 C pz
128 2.741217 5 C py 188 -2.607116 7 Cl s
151 -2.485884 6 Cl s 130 -2.442660 5 C s
126 -2.387990 5 C s 204 2.212761 7 Cl s
221 -1.893748 8 H s 97 1.175982 4 O s
Vector 101 Occ=0.000000D+00 E= 9.659924D-01
MO Center= -2.1D+00, 1.2D+00, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.107756 2 C pz 72 -3.895216 3 O s
14 3.381674 1 O s 68 -2.741394 3 O s
222 2.623057 8 H s 71 1.902994 3 O pz
129 -1.575259 5 C pz 188 -1.570440 7 Cl s
10 1.311916 1 O s 38 1.242126 2 C pz
Vector 102 Occ=0.000000D+00 E= 9.672859D-01
MO Center= -9.9D-01, 8.1D-01, 9.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.809265 1 O s 222 -2.958393 8 H s
14 2.282897 1 O s 42 2.212405 2 C pz
13 2.128750 1 O pz 188 2.009290 7 Cl s
35 -1.959494 2 C s 58 -1.935705 2 C dzz
129 1.767927 5 C pz 68 1.523826 3 O s
Vector 103 Occ=0.000000D+00 E= 9.736654D-01
MO Center= 4.4D-01, -1.4D-01, -3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -6.406850 8 H s 151 6.288414 6 Cl s
129 3.608992 5 C pz 188 3.347185 7 Cl s
68 -3.122896 3 O s 128 2.734209 5 C py
101 2.684799 4 O s 150 -2.452849 6 Cl s
126 2.293288 5 C s 58 1.914676 2 C dzz
Vector 104 Occ=0.000000D+00 E= 9.980097D-01
MO Center= 1.3D+00, -1.2D+00, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.871864 5 C dxy 142 -0.837147 5 C dxz
140 -0.723766 5 C dxx 144 -0.694916 5 C dyz
215 0.556461 7 Cl dxy 143 0.543858 5 C dyy
99 0.438338 4 O py 218 -0.427258 7 Cl dyz
202 -0.406962 7 Cl py 214 -0.399785 7 Cl dxx
Vector 105 Occ=0.000000D+00 E= 1.030658D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.364346 2 C s 10 -5.601920 1 O s
68 -5.599096 3 O s 58 4.489890 2 C dzz
13 -3.958428 1 O pz 71 3.855897 3 O pz
72 -2.937383 3 O s 35 2.892769 2 C s
14 -2.648116 1 O s 151 -2.157895 6 Cl s
Vector 106 Occ=0.000000D+00 E= 1.065817D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.164317 2 C dyz 12 1.436939 1 O py
70 -1.398376 3 O py 55 0.956878 2 C dxz
126 0.776692 5 C s 54 -0.768796 2 C dxy
11 0.743120 1 O px 58 0.738542 2 C dzz
69 -0.706301 3 O px 204 -0.641931 7 Cl s
Vector 107 Occ=0.000000D+00 E= 1.099703D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.635378 2 C pz 72 -2.341320 3 O s
55 -2.215276 2 C dxz 14 2.090642 1 O s
11 -1.588004 1 O px 97 -1.543276 4 O s
57 1.304470 2 C dyz 222 1.228295 8 H s
69 1.165791 3 O px 68 -1.134031 3 O s
Vector 108 Occ=0.000000D+00 E= 1.129128D+00
MO Center= -1.6D-01, -1.6D+00, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.964161 4 O s 126 -5.230409 5 C s
128 3.333621 5 C py 130 -3.268504 5 C s
127 2.740873 5 C px 99 2.663486 4 O py
129 1.953634 5 C pz 223 1.891365 8 H s
97 1.794177 4 O s 98 1.766295 4 O px
Vector 109 Occ=0.000000D+00 E= 1.136513D+00
MO Center= -2.5D+00, 1.2D+00, 6.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.342332 3 O s 10 5.123177 1 O s
14 -3.668713 1 O s 43 2.703358 2 C s
97 -2.606678 4 O s 72 -2.463529 3 O s
222 1.908756 8 H s 6 -1.653334 1 O s
64 -1.511119 3 O s 35 -1.419157 2 C s
Vector 110 Occ=0.000000D+00 E= 1.141587D+00
MO Center= -2.5D+00, 1.2D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.609940 3 O s 10 2.376458 1 O s
101 2.160978 4 O s 72 -2.071090 3 O s
43 1.240994 2 C s 128 1.246721 5 C py
127 0.956581 5 C px 97 0.950476 4 O s
222 -0.935443 8 H s 64 -0.845477 3 O s
Vector 111 Occ=0.000000D+00 E= 1.146390D+00
MO Center= -2.8D-01, -5.1D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.547553 4 O s 126 5.297548 5 C s
222 -5.194209 8 H s 130 4.527645 5 C s
223 -3.904856 8 H s 151 2.901472 6 Cl s
129 2.544162 5 C pz 128 2.380809 5 C py
101 -2.349181 4 O s 122 -2.183812 5 C s
Vector 112 Occ=0.000000D+00 E= 1.166304D+00
MO Center= -7.5D-01, -2.5D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.903676 5 C s 130 -2.342561 5 C s
188 -2.244942 7 Cl s 97 -1.894973 4 O s
223 1.735721 8 H s 10 -1.712482 1 O s
14 1.637933 1 O s 98 -1.454975 4 O px
72 -1.144688 3 O s 222 1.024417 8 H s
Vector 113 Occ=0.000000D+00 E= 1.171194D+00
MO Center= 2.6D-01, -3.4D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.193592 5 C s 188 -6.631630 7 Cl s
222 -3.265768 8 H s 130 -3.204585 5 C s
127 2.715695 5 C px 128 2.721850 5 C py
122 -2.452710 5 C s 97 2.262945 4 O s
187 2.257089 7 Cl s 151 2.232277 6 Cl s
Vector 114 Occ=0.000000D+00 E= 1.182641D+00
MO Center= -3.7D-01, -8.0D-01, -7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.503992 5 C s 223 -2.692271 8 H s
10 2.569747 1 O s 99 1.553644 4 O py
188 1.537963 7 Cl s 97 1.516416 4 O s
14 -1.293247 1 O s 43 1.278822 2 C s
103 -1.011003 4 O py 222 -0.988061 8 H s
Vector 115 Occ=0.000000D+00 E= 1.227749D+00
MO Center= -8.0D-01, -7.1D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.720071 7 Cl s 131 -1.977195 5 C px
133 1.746119 5 C pz 151 1.733812 6 Cl s
221 -1.607524 8 H s 144 1.537032 5 C dyz
98 -1.498515 4 O px 68 1.420388 3 O s
14 1.312946 1 O s 104 -1.297166 4 O pz
Vector 116 Occ=0.000000D+00 E= 1.232743D+00
MO Center= -2.5D+00, 1.4D+00, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.509695 5 C s 12 -1.284871 1 O py
70 -1.277983 3 O py 74 1.030759 3 O py
16 1.020779 1 O py 45 -1.012042 2 C py
97 1.004523 4 O s 204 -0.855759 7 Cl s
223 -0.778058 8 H s 69 -0.669913 3 O px
Vector 117 Occ=0.000000D+00 E= 1.238051D+00
MO Center= -1.7D+00, 2.9D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.472739 1 O s 68 -2.271793 3 O s
14 -2.175589 1 O s 72 2.063228 3 O s
126 -1.700000 5 C s 204 1.581690 7 Cl s
131 -1.423882 5 C px 46 -1.416249 2 C pz
133 1.267854 5 C pz 98 -1.156377 4 O px
Vector 118 Occ=0.000000D+00 E= 1.250678D+00
MO Center= 5.4D-01, -1.2D+00, -9.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.918356 8 H s 131 0.907982 5 C px
98 0.893992 4 O px 145 -0.875626 5 C dzz
130 0.855487 5 C s 228 -0.756485 8 H py
68 0.721586 3 O s 102 -0.706338 4 O px
142 -0.654593 5 C dxz 167 0.642826 6 Cl s
Vector 119 Occ=0.000000D+00 E= 1.286973D+00
MO Center= -1.7D+00, 8.4D-01, 7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.140770 5 C s 97 4.797255 4 O s
130 2.755862 5 C s 39 2.585647 2 C s
72 -2.345371 3 O s 14 -2.234625 1 O s
43 2.165124 2 C s 10 2.117426 1 O s
68 1.909309 3 O s 204 -1.734949 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.297944D+00
MO Center= 1.3D-01, -9.4D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.952178 4 O s 126 -8.075469 5 C s
128 3.470507 5 C py 127 2.534728 5 C px
129 2.240044 5 C pz 93 -2.154254 4 O s
151 -1.841849 6 Cl s 99 1.660140 4 O py
223 -1.605070 8 H s 130 1.449070 5 C s
Vector 121 Occ=0.000000D+00 E= 1.422223D+00
MO Center= 9.1D-01, -1.3D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.384893 5 C s 129 -3.625819 5 C pz
222 3.252033 8 H s 151 -3.210724 6 Cl s
221 2.854505 8 H s 188 -2.563674 7 Cl s
145 -2.254814 5 C dzz 101 -2.238302 4 O s
128 -2.176591 5 C py 144 -1.626497 5 C dyz
Vector 122 Occ=0.000000D+00 E= 1.511254D+00
MO Center= -2.3D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.269642 2 C pz 10 14.899020 1 O s
68 -14.768418 3 O s 72 -7.285345 3 O s
14 7.041476 1 O s 13 4.151876 1 O pz
71 3.952909 3 O pz 40 -3.428345 2 C px
41 -3.171708 2 C py 6 -2.963983 1 O s
Vector 123 Occ=0.000000D+00 E= 1.531388D+00
MO Center= 4.0D-01, -9.6D-01, -7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.395892 5 C s 122 -4.475634 5 C s
145 -3.540455 5 C dzz 10 -3.219330 1 O s
140 -2.977454 5 C dxx 42 -2.938039 2 C pz
143 -2.803277 5 C dyy 39 -2.657231 2 C s
68 2.458167 3 O s 101 -2.408773 4 O s
Vector 124 Occ=0.000000D+00 E= 1.542988D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.894158 2 C s 25 1.108852 1 O dxy
10 1.066937 1 O s 83 -1.027205 3 O dxy
42 0.847371 2 C pz 72 -0.738938 3 O s
35 -0.677309 2 C s 68 -0.627061 3 O s
58 -0.589385 2 C dzz 151 -0.570718 6 Cl s
Vector 125 Occ=0.000000D+00 E= 1.548726D+00
MO Center= -2.4D+00, 1.3D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.266746 5 C s 222 -1.271224 8 H s
122 -1.193582 5 C s 42 1.155371 2 C pz
10 1.143906 1 O s 68 -1.109099 3 O s
140 -0.910285 5 C dxx 151 0.843334 6 Cl s
145 -0.806741 5 C dzz 143 -0.672019 5 C dyy
Vector 126 Occ=0.000000D+00 E= 1.559417D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.277965 2 C s 35 -8.187589 2 C s
58 -6.727332 2 C dzz 53 -5.945776 2 C dxx
56 -5.934148 2 C dyy 14 -5.573875 1 O s
72 -4.383698 3 O s 68 3.126560 3 O s
17 -1.990463 1 O pz 75 1.654362 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.614680D+00
MO Center= 1.1D+00, -9.4D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.464230 5 C s 122 -4.908924 5 C s
143 -4.712774 5 C dyy 140 -4.394814 5 C dxx
145 -3.960089 5 C dzz 97 2.706013 4 O s
130 -2.603098 5 C s 222 -2.322263 8 H s
188 2.287031 7 Cl s 223 2.014006 8 H s
Vector 128 Occ=0.000000D+00 E= 1.682766D+00
MO Center= 7.3D-01, -7.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.336789 6 Cl s 221 3.680461 8 H s
144 -3.384203 5 C dyz 223 3.132113 8 H s
130 -2.444683 5 C s 229 -2.274289 8 H pz
122 -2.137217 5 C s 39 -2.116046 2 C s
222 1.831669 8 H s 167 -1.709954 6 Cl s
Vector 129 Occ=0.000000D+00 E= 1.757455D+00
MO Center= 4.7D-01, -1.9D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.942272 4 O dxy 116 0.748712 4 O dzz
115 -0.687419 4 O dyz 141 -0.626333 5 C dxy
111 -0.493416 4 O dxx 145 -0.490951 5 C dzz
144 0.439936 5 C dyz 140 0.393812 5 C dxx
228 -0.391580 8 H py 130 0.338593 5 C s
Vector 130 Occ=0.000000D+00 E= 1.787902D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.870300 3 O dxy 25 0.844906 1 O dxy
188 -0.656175 7 Cl s 54 -0.604337 2 C dxy
27 -0.492397 1 O dyy 85 -0.480578 3 O dyy
24 0.443817 1 O dxx 82 0.432422 3 O dxx
26 0.390401 1 O dxz 84 0.361902 3 O dxz
Vector 131 Occ=0.000000D+00 E= 1.793561D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.856735 6 Cl s 188 1.409955 7 Cl s
39 -1.123251 2 C s 83 -0.908757 3 O dxy
25 -0.903261 1 O dxy 54 0.695198 2 C dxy
167 -0.595880 6 Cl s 56 0.574765 2 C dyy
180 -0.505034 6 Cl dyy 182 -0.502194 6 Cl dzz
Vector 132 Occ=0.000000D+00 E= 1.822508D+00
MO Center= 1.4D+00, -1.4D+00, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.378045 7 Cl s 204 -4.768606 7 Cl s
219 -3.225375 7 Cl dzz 217 -3.144909 7 Cl dyy
126 -3.001809 5 C s 214 -2.984365 7 Cl dxx
130 2.581479 5 C s 221 1.775640 8 H s
222 1.730356 8 H s 131 1.601880 5 C px
Vector 133 Occ=0.000000D+00 E= 1.919364D+00
MO Center= 1.8D+00, -1.1D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.037775 7 Cl s 204 -4.333785 7 Cl s
214 -3.902318 7 Cl dxx 217 -3.590814 7 Cl dyy
219 -3.579286 7 Cl dzz 126 -3.009131 5 C s
151 -2.021948 6 Cl s 122 1.734705 5 C s
97 -1.703332 4 O s 130 1.654731 5 C s
Vector 134 Occ=0.000000D+00 E= 1.989271D+00
MO Center= -1.1D+00, 8.4D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.183504 6 Cl s 182 -3.316485 6 Cl dzz
180 -3.296350 6 Cl dyy 177 -3.273517 6 Cl dxx
167 -2.238262 6 Cl s 58 2.149766 2 C dzz
222 -2.032048 8 H s 223 2.024349 8 H s
130 -1.574349 5 C s 188 1.569358 7 Cl s
Vector 135 Occ=0.000000D+00 E= 2.032219D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.174656 1 O dyz 86 -1.170498 3 O dyz
41 -0.582413 2 C py 70 0.519540 3 O py
12 0.508970 1 O py 25 -0.416659 1 O dxy
84 -0.412565 3 O dxz 26 0.381317 1 O dxz
37 -0.382030 2 C py 29 0.369666 1 O dzz
Vector 136 Occ=0.000000D+00 E= 2.037831D+00
MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.323998 6 Cl s 177 -3.068253 6 Cl dxx
182 -3.076289 6 Cl dzz 180 -3.059235 6 Cl dyy
223 2.695226 8 H s 58 -2.320613 2 C dzz
167 -2.242143 6 Cl s 10 2.014941 1 O s
130 -1.882996 5 C s 68 1.627163 3 O s
Vector 137 Occ=0.000000D+00 E= 2.059999D+00
MO Center= 5.7D-01, -1.8D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.635014 6 Cl s 113 -1.136917 4 O dxz
114 1.065906 4 O dyy 142 -1.061348 5 C dxz
143 1.030255 5 C dyy 39 -0.970480 2 C s
99 0.845289 4 O py 100 -0.706354 4 O pz
145 -0.605905 5 C dzz 111 -0.582498 4 O dxx
Vector 138 Occ=0.000000D+00 E= 2.283213D+00
MO Center= 8.7D-01, -1.6D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.103888 5 C dyz 221 -3.083303 8 H s
151 1.894164 6 Cl s 145 1.812990 5 C dzz
130 -1.772434 5 C s 188 1.585856 7 Cl s
223 1.466794 8 H s 143 1.296782 5 C dyy
115 1.281056 4 O dyz 122 1.212063 5 C s
Vector 139 Occ=0.000000D+00 E= 2.366168D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 10.910298 2 C dzz 68 -9.570591 3 O s
10 -9.515695 1 O s 35 7.645935 2 C s
13 -4.487317 1 O pz 55 -4.433258 2 C dxz
71 4.314271 3 O pz 57 -4.033713 2 C dyz
39 2.116278 2 C s 69 -1.704466 3 O px
Vector 140 Occ=0.000000D+00 E= 2.383166D+00
MO Center= 2.6D+00, -8.8D-01, -1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.450732 7 Cl py 196 1.350118 7 Cl py
200 1.224008 7 Cl pz 197 -1.138775 7 Cl pz
198 0.897803 7 Cl px 202 0.844048 7 Cl py
195 -0.836241 7 Cl px 203 -0.715960 7 Cl pz
58 -0.681937 2 C dzz 68 0.627877 3 O s
Vector 141 Occ=0.000000D+00 E= 2.450730D+00
MO Center= 2.3D+00, -8.4D-01, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.647140 7 Cl pz 221 -1.634634 8 H s
197 -1.420319 7 Cl pz 199 1.097220 7 Cl py
196 -1.014233 7 Cl py 203 -0.928007 7 Cl pz
144 0.813895 5 C dyz 141 -0.778960 5 C dxy
202 -0.766701 7 Cl py 145 0.669034 5 C dzz
Vector 142 Occ=0.000000D+00 E= 2.482530D+00
MO Center= -1.2D+00, 7.9D-01, 6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.503883 2 C dyz 70 -1.468817 3 O py
86 1.438553 3 O dyz 28 1.397869 1 O dyz
12 1.303331 1 O py 42 1.302191 2 C pz
55 -1.160245 2 C dxz 97 -1.120502 4 O s
10 0.985940 1 O s 68 -0.890046 3 O s
Vector 143 Occ=0.000000D+00 E= 2.484474D+00
MO Center= -2.2D+00, 1.4D+00, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.501867 2 C dxz 42 -1.678733 2 C pz
11 1.529474 1 O px 26 1.522994 1 O dxz
57 1.469423 2 C dyz 69 -1.373288 3 O px
58 1.329232 2 C dzz 84 1.319127 3 O dxz
10 -1.225822 1 O s 54 -1.177701 2 C dxy
Vector 144 Occ=0.000000D+00 E= 2.493363D+00
MO Center= 1.3D+00, -5.3D-01, -9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.204834 4 O s 57 1.758291 2 C dyz
122 -1.013631 5 C s 212 -0.994932 7 Cl dyz
130 0.964564 5 C s 198 0.899584 7 Cl px
127 0.718140 5 C px 195 -0.714170 7 Cl px
223 -0.709042 8 H s 112 0.700994 4 O dxy
Vector 145 Occ=0.000000D+00 E= 2.501695D+00
MO Center= -6.7D-02, 4.2D-01, 9.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.925084 2 C dxz 42 -1.463435 2 C pz
57 -1.403524 2 C dyz 162 1.377503 6 Cl py
68 1.350091 3 O s 10 -1.319300 1 O s
159 -1.282778 6 Cl py 165 -0.856440 6 Cl py
26 0.831041 1 O dxz 11 0.821231 1 O px
Vector 146 Occ=0.000000D+00 E= 2.504001D+00
MO Center= 2.2D+00, -6.5D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.837156 7 Cl dyy 213 -0.736066 7 Cl dzz
217 -0.543966 7 Cl dyy 162 0.537881 6 Cl py
210 -0.522766 7 Cl dxz 57 0.515632 2 C dyz
97 0.506338 4 O s 159 -0.504608 6 Cl py
219 0.491716 7 Cl dzz 55 -0.420967 2 C dxz
Vector 147 Occ=0.000000D+00 E= 2.521731D+00
MO Center= 2.0D+00, -7.2D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.103745 4 O s 122 -1.314706 5 C s
126 1.217540 5 C s 144 -1.146183 5 C dyz
198 -1.129285 7 Cl px 98 0.976594 4 O px
195 0.949862 7 Cl px 145 -0.943343 5 C dzz
212 -0.896528 7 Cl dyz 143 -0.887598 5 C dyy
Vector 148 Occ=0.000000D+00 E= 2.536333D+00
MO Center= 4.3D-01, 1.9D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.156460 8 H s 130 2.138854 5 C s
161 1.454622 6 Cl px 97 -1.384555 4 O s
158 -1.315362 6 Cl px 58 1.075670 2 C dzz
55 -1.019639 2 C dxz 163 0.987608 6 Cl pz
164 -0.985686 6 Cl px 160 -0.916173 6 Cl pz
Vector 149 Occ=0.000000D+00 E= 2.566551D+00
MO Center= 1.0D+00, -9.3D-01, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.218732 4 O s 126 -3.977606 5 C s
101 1.707847 4 O s 99 1.668157 4 O py
221 -1.518000 8 H s 128 1.424247 5 C py
100 1.192955 4 O pz 115 1.141081 4 O dyz
124 1.130428 5 C py 112 1.094678 4 O dxy
Vector 150 Occ=0.000000D+00 E= 2.593781D+00
MO Center= 2.4D+00, -7.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.996087 7 Cl dxy 215 -0.795295 7 Cl dxy
212 -0.724912 7 Cl dyz 208 -0.688575 7 Cl dxx
218 0.580809 7 Cl dyz 214 0.572970 7 Cl dxx
210 -0.542230 7 Cl dxz 213 0.482851 7 Cl dzz
216 0.437916 7 Cl dxz 219 -0.359751 7 Cl dzz
Vector 151 Occ=0.000000D+00 E= 2.606680D+00
MO Center= 3.7D-01, 2.9D-01, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.023556 6 Cl dxy 174 -0.658630 6 Cl dyy
178 -0.656528 6 Cl dxy 175 0.633310 6 Cl dyz
55 0.611000 2 C dxz 171 0.586628 6 Cl dxx
204 0.471022 7 Cl s 177 -0.442435 6 Cl dxx
222 -0.418915 8 H s 181 -0.402652 6 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.622976D+00
MO Center= -3.7D-01, 1.7D-01, 6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.123406 4 O s 151 2.123830 6 Cl s
68 -1.971744 3 O s 58 -1.548156 2 C dzz
222 -1.341707 8 H s 128 1.199679 5 C py
99 1.168336 4 O py 163 1.171849 6 Cl pz
126 -1.127955 5 C s 129 1.129698 5 C pz
Vector 153 Occ=0.000000D+00 E= 2.633479D+00
MO Center= 7.4D-02, 2.2D-01, 1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.590706 8 H s 39 1.441516 2 C s
58 -1.103613 2 C dzz 97 -1.084994 4 O s
151 -1.082320 6 Cl s 163 -0.828147 6 Cl pz
166 0.748623 6 Cl pz 129 -0.731979 5 C pz
160 0.721893 6 Cl pz 180 0.718639 6 Cl dyy
Vector 154 Occ=0.000000D+00 E= 2.651895D+00
MO Center= 8.4D-02, 3.7D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.652838 1 O s 42 1.239352 2 C pz
173 1.235650 6 Cl dxz 68 -1.178693 3 O s
172 -1.040757 6 Cl dxy 179 -0.833877 6 Cl dxz
13 0.826487 1 O pz 14 0.826296 1 O s
39 0.711381 2 C s 178 0.710900 6 Cl dxy
Vector 155 Occ=0.000000D+00 E= 2.662694D+00
MO Center= -1.5D+00, 1.1D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.711195 2 C s 10 -2.693018 1 O s
58 -2.286695 2 C dzz 14 -1.600085 1 O s
13 -1.415348 1 O pz 6 1.249097 1 O s
55 1.230665 2 C dxz 42 -1.046623 2 C pz
27 0.974737 1 O dyy 64 0.967248 3 O s
Vector 156 Occ=0.000000D+00 E= 2.680757D+00
MO Center= -1.1D-01, 3.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.731906 3 O s 42 -1.894791 2 C pz
10 -1.670350 1 O s 71 -1.389730 3 O pz
72 1.345075 3 O s 97 1.314117 4 O s
172 -0.889445 6 Cl dxy 14 -0.879586 1 O s
38 -0.868324 2 C pz 173 -0.799793 6 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.709451D+00
MO Center= 1.8D+00, -1.1D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.933644 4 O s 188 -3.590494 7 Cl s
122 -2.391998 5 C s 127 2.012152 5 C px
128 2.004660 5 C py 99 1.937493 4 O py
98 1.777400 4 O px 222 -1.430628 8 H s
101 1.394498 4 O s 221 1.386983 8 H s
Vector 158 Occ=0.000000D+00 E= 2.751755D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.386375 1 O s 68 -8.312228 3 O s
42 7.854183 2 C pz 72 -4.368163 3 O s
14 4.327239 1 O s 13 3.557735 1 O pz
71 3.369220 3 O pz 38 3.033502 2 C pz
40 -1.789107 2 C px 41 -1.625456 2 C py
Vector 159 Occ=0.000000D+00 E= 2.813824D+00
MO Center= 1.4D+00, -6.8D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.626494 4 O s 188 3.114450 7 Cl s
126 -2.495055 5 C s 98 1.525514 4 O px
144 -1.451070 5 C dyz 129 1.312172 5 C pz
99 1.117349 4 O py 128 1.116180 5 C py
204 -1.084432 7 Cl s 219 -1.058817 7 Cl dzz
Vector 160 Occ=0.000000D+00 E= 2.829300D+00
MO Center= 9.5D-01, -1.2D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.276050 5 C py 68 -1.218363 3 O s
42 1.154330 2 C pz 10 0.976824 1 O s
125 -0.927664 5 C pz 120 -0.883427 5 C py
129 0.728427 5 C pz 121 0.723511 5 C pz
14 0.711136 1 O s 72 -0.646416 3 O s
Vector 161 Occ=0.000000D+00 E= 2.872349D+00
MO Center= -2.5D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.707459 2 C py 33 -1.134398 2 C py
41 -0.819233 2 C py 36 0.768849 2 C px
188 0.668777 7 Cl s 32 -0.506143 2 C px
38 0.486652 2 C pz 28 -0.430508 1 O dyz
97 0.423555 4 O s 42 -0.408453 2 C pz
Vector 162 Occ=0.000000D+00 E= 2.886830D+00
MO Center= 4.8D-01, -6.1D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.135945 4 O s 222 -2.684265 8 H s
151 2.215986 6 Cl s 188 2.109350 7 Cl s
129 1.795942 5 C pz 122 -1.726685 5 C s
128 1.578211 5 C py 98 1.286574 4 O px
144 -1.248964 5 C dyz 99 1.048052 4 O py
Vector 163 Occ=0.000000D+00 E= 2.949907D+00
MO Center= -2.2D+00, 1.3D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.714796 2 C px 32 -1.090771 2 C px
58 -1.079246 2 C dzz 188 -1.083410 7 Cl s
35 -1.032965 2 C s 40 -0.995890 2 C px
223 -0.969007 8 H s 68 0.913337 3 O s
10 0.868193 1 O s 97 -0.798191 4 O s
Vector 164 Occ=0.000000D+00 E= 3.063271D+00
MO Center= 1.1D+00, -1.0D+00, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.902214 4 O s 130 5.115778 5 C s
221 4.860022 8 H s 223 -3.712542 8 H s
101 -3.146013 4 O s 122 -3.038591 5 C s
140 -2.074320 5 C dxx 145 -1.622432 5 C dzz
188 1.568933 7 Cl s 229 -1.544133 8 H pz
Vector 165 Occ=0.000000D+00 E= 3.147500D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.856393 3 O s 10 4.467502 1 O s
72 -2.671483 3 O s 14 -2.631938 1 O s
43 2.137669 2 C s 87 -2.039047 3 O dzz
29 -1.913573 1 O dzz 82 -1.878736 3 O dxx
85 -1.846304 3 O dyy 39 1.816103 2 C s
Vector 166 Occ=0.000000D+00 E= 3.176900D+00
MO Center= 4.6D-01, -1.8D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.550489 4 O s 101 -2.754571 4 O s
114 -2.338497 4 O dyy 116 -2.262046 4 O dzz
111 -2.136765 4 O dxx 221 -1.906164 8 H s
93 -1.344056 4 O s 123 -1.239561 5 C px
141 1.237859 5 C dxy 122 1.220814 5 C s
Vector 167 Occ=0.000000D+00 E= 3.221476D+00
MO Center= -2.6D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.987313 1 O s 68 -4.653745 3 O s
38 -2.974135 2 C pz 29 -2.219415 1 O dzz
87 2.033689 3 O dzz 27 -1.643092 1 O dyy
24 -1.599770 1 O dxx 82 1.541488 3 O dxx
85 1.485613 3 O dyy 14 -1.453670 1 O s
Vector 168 Occ=0.000000D+00 E= 3.271290D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.326958 2 C dxy 50 -0.683680 2 C dyy
54 -0.657067 2 C dxy 47 0.620281 2 C dxx
49 0.553788 2 C dxz 97 -0.547922 4 O s
222 0.444971 8 H s 223 0.416513 8 H s
56 0.325454 2 C dyy 53 -0.320251 2 C dxx
Vector 169 Occ=0.000000D+00 E= 3.332264D+00
MO Center= 7.5D-01, -1.1D+00, -9.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.873495 5 C dxy 139 0.836171 5 C dzz
138 -0.622241 5 C dyz 141 -0.574550 5 C dxy
145 -0.529012 5 C dzz 137 -0.480363 5 C dyy
144 0.431909 5 C dyz 68 0.397106 3 O s
134 -0.356267 5 C dxx 48 -0.354451 2 C dxy
Vector 170 Occ=0.000000D+00 E= 3.345235D+00
MO Center= 5.1D-01, -8.6D-01, -8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.672019 4 O s 221 1.684819 8 H s
144 -1.414822 5 C dyz 123 1.295456 5 C px
151 -1.199417 6 Cl s 101 -1.128484 4 O s
125 -1.094051 5 C pz 198 1.062237 7 Cl px
130 0.980410 5 C s 111 -0.949548 4 O dxx
Vector 171 Occ=0.000000D+00 E= 3.355317D+00
MO Center= -1.6D+00, 8.0D-01, 6.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.372813 4 O s 48 -1.135888 2 C dxy
130 0.994243 5 C s 10 0.941009 1 O s
221 0.929297 8 H s 223 -0.868088 8 H s
68 0.800891 3 O s 144 -0.789415 5 C dyz
151 0.732544 6 Cl s 123 0.691988 5 C px
Vector 172 Occ=0.000000D+00 E= 3.439199D+00
MO Center= 9.1D-01, -1.4D+00, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.999234 5 C dxz 137 -0.812176 5 C dyy
134 0.680748 5 C dxx 135 -0.580361 5 C dxy
138 0.521330 5 C dyz 142 -0.437133 5 C dxz
140 -0.338830 5 C dxx 141 0.340337 5 C dxy
113 0.334879 4 O dxz 143 0.332341 5 C dyy
Vector 173 Occ=0.000000D+00 E= 3.479000D+00
MO Center= 9.5D-01, -1.1D+00, -9.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.664228 4 O s 126 3.341601 5 C s
142 -2.031754 5 C dxz 222 -1.664680 8 H s
128 1.622740 5 C py 122 -1.592183 5 C s
143 -1.482562 5 C dyy 221 -1.466296 8 H s
188 -1.324446 7 Cl s 141 -1.286691 5 C dxy
Vector 174 Occ=0.000000D+00 E= 3.492338D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.574050 2 C dyz 28 0.719500 1 O dyz
86 0.712757 3 O dyz 49 0.549461 2 C dxz
48 -0.516349 2 C dxy 52 0.499208 2 C dzz
50 -0.350944 2 C dyy 12 0.317305 1 O py
70 -0.316720 3 O py 83 -0.281215 3 O dxy
Vector 175 Occ=0.000000D+00 E= 3.519218D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.892777 1 O s 68 -2.895079 3 O s
42 2.093636 2 C pz 49 1.636225 2 C dxz
51 -0.784347 2 C dyz 26 0.754695 1 O dxz
87 0.687192 3 O dzz 14 0.674706 1 O s
72 -0.671355 3 O s 84 0.645048 3 O dxz
Vector 176 Occ=0.000000D+00 E= 3.562872D+00
MO Center= 9.9D-01, -1.3D+00, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.356841 5 C s 97 -1.718681 4 O s
188 -1.692805 7 Cl s 122 -1.594040 5 C s
221 1.421936 8 H s 145 -1.354170 5 C dzz
143 -1.222909 5 C dyy 135 -1.129523 5 C dxy
136 0.971883 5 C dxz 141 0.861644 5 C dxy
Vector 177 Occ=0.000000D+00 E= 3.676817D+00
MO Center= 7.9D-01, -9.9D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.359685 5 C s 221 2.967274 8 H s
122 -2.860870 5 C s 68 -2.435296 3 O s
10 2.089197 1 O s 125 -2.074425 5 C pz
145 -2.033828 5 C dzz 229 -1.894800 8 H pz
42 1.591468 2 C pz 124 -1.423391 5 C py
Vector 178 Occ=0.000000D+00 E= 3.691601D+00
MO Center= -2.5D+00, 1.4D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.671433 1 O s 68 -12.604419 3 O s
42 8.894788 2 C pz 38 4.820070 2 C pz
13 3.747183 1 O pz 71 3.682143 3 O pz
14 2.901625 1 O s 72 -2.909838 3 O s
40 -2.031411 2 C px 41 -1.831438 2 C py
Vector 179 Occ=0.000000D+00 E= 3.922889D+00
MO Center= 8.3D-01, -1.3D+00, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.166636 8 H s 124 -1.904525 5 C py
126 -1.763354 5 C s 125 -1.653084 5 C pz
144 -1.411055 5 C dyz 135 1.096229 5 C dxy
229 -1.065950 8 H pz 228 -0.932274 8 H py
127 0.865357 5 C px 130 -0.853625 5 C s
Vector 180 Occ=0.000000D+00 E= 4.000636D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103905 2 C s 58 1.736277 2 C dzz
35 -1.439913 2 C s 52 -1.374867 2 C dzz
55 -1.328983 2 C dxz 57 -1.220583 2 C dyz
56 -1.077955 2 C dyy 53 -1.050284 2 C dxx
49 0.831725 2 C dxz 51 0.774050 2 C dyz
Vector 181 Occ=0.000000D+00 E= 4.088125D+00
MO Center= 8.0D-01, -6.9D-01, -2.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.037161 1 O s 68 -0.888464 3 O s
42 0.824657 2 C pz 225 0.826426 8 H py
226 -0.699105 8 H pz 229 0.674447 8 H pz
228 -0.662153 8 H py 224 -0.554660 8 H px
227 0.462876 8 H px 39 -0.416662 2 C s
Vector 182 Occ=0.000000D+00 E= 4.227256D+00
MO Center= 8.0D-01, -8.1D-01, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.800157 4 O s 126 -2.510867 5 C s
101 1.322402 4 O s 127 1.281769 5 C px
227 -1.230304 8 H px 221 -1.206686 8 H s
128 1.161689 5 C py 224 1.020962 8 H px
125 0.962839 5 C pz 124 0.929482 5 C py
Vector 183 Occ=0.000000D+00 E= 4.653722D+00
MO Center= 2.6D+00, -8.7D-01, -1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.829153 7 Cl s 187 6.868899 7 Cl s
214 -4.227921 7 Cl dxx 217 -4.244213 7 Cl dyy
219 -4.236064 7 Cl dzz 186 -3.720356 7 Cl s
204 -3.265207 7 Cl s 208 -3.197609 7 Cl dxx
211 -3.198251 7 Cl dyy 213 -3.199179 7 Cl dzz
Vector 184 Occ=0.000000D+00 E= 4.760114D+00
MO Center= 3.4D-01, 1.6D-01, 1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.818363 6 Cl s 150 6.428837 6 Cl s
182 -4.012590 6 Cl dzz 180 -3.944262 6 Cl dyy
177 -3.894351 6 Cl dxx 149 -3.455664 6 Cl s
171 -2.988514 6 Cl dxx 174 -2.965560 6 Cl dyy
176 -2.945862 6 Cl dzz 223 1.950676 8 H s
Vector 185 Occ=0.000000D+00 E= 4.852681D+00
MO Center= 6.9D-01, -7.3D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.921840 6 Cl s 150 2.683405 6 Cl s
177 -1.613290 6 Cl dxx 180 -1.574457 6 Cl dyy
223 1.518784 8 H s 182 -1.478202 6 Cl dzz
149 -1.433993 6 Cl s 130 -1.412658 5 C s
222 1.339024 8 H s 167 -1.274702 6 Cl s
Vector 186 Occ=0.000000D+00 E= 5.086545D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002344 1 O py 66 0.975516 3 O py
4 -0.804669 1 O py 62 -0.782330 3 O py
12 -0.709114 1 O py 70 -0.705675 3 O py
7 0.436952 1 O px 130 0.438500 5 C s
65 0.436301 3 O px 16 0.390479 1 O py
Vector 187 Occ=0.000000D+00 E= 5.120724D+00
MO Center= 7.2D-02, -1.8D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.041198 4 O py 96 -0.885193 4 O pz
91 -0.840279 4 O py 92 0.714497 4 O pz
99 -0.679894 4 O py 94 -0.637785 4 O px
100 0.592847 4 O pz 90 0.514485 4 O px
98 0.441945 4 O px 103 0.385822 4 O py
Vector 188 Occ=0.000000D+00 E= 5.130967D+00
MO Center= -2.4D+00, 1.3D+00, 9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.976386 1 O px 65 0.958921 3 O px
151 0.911429 6 Cl s 39 -0.779911 2 C s
3 -0.770689 1 O px 61 -0.754772 3 O px
130 -0.753922 5 C s 11 -0.748739 1 O px
69 -0.716821 3 O px 150 0.619153 6 Cl s
Vector 189 Occ=0.000000D+00 E= 5.166300D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.958910 3 O py 8 0.883983 1 O py
62 0.771125 3 O py 4 -0.711901 1 O py
7 0.581019 1 O px 3 -0.465323 1 O px
65 -0.453759 3 O px 70 0.413878 3 O py
151 0.411924 6 Cl s 51 0.398241 2 C dyz
Vector 190 Occ=0.000000D+00 E= 5.192011D+00
MO Center= -2.7D+00, 1.5D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.527358 2 C pz 68 -1.518242 3 O s
10 1.449874 1 O s 14 1.028263 1 O s
7 -0.954044 1 O px 65 0.955539 3 O px
72 -0.843055 3 O s 61 -0.764945 3 O px
3 0.755851 1 O px 66 -0.579099 3 O py
Vector 191 Occ=0.000000D+00 E= 5.244744D+00
MO Center= 4.1D-01, -2.0D+00, -1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.056553 7 Cl s 204 -1.494087 7 Cl s
94 -1.155999 4 O px 96 1.056621 4 O pz
131 0.994901 5 C px 90 0.905402 4 O px
98 0.886097 4 O px 133 -0.814023 5 C pz
92 -0.807126 4 O pz 217 -0.628324 7 Cl dyy
Vector 192 Occ=0.000000D+00 E= 6.200721D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.944882 2 C pz 9 1.613536 1 O pz
67 1.616392 3 O pz 29 1.011766 1 O dzz
87 -1.012255 3 O dzz 5 -0.881778 1 O pz
63 -0.885692 3 O pz 36 -0.663440 2 C px
37 -0.611474 2 C py 71 0.503715 3 O pz
Vector 193 Occ=0.000000D+00 E= 6.289700D+00
MO Center= 4.6D-01, -1.9D+00, -1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.600019 5 C s 126 -2.214742 5 C s
124 -1.862655 5 C py 95 -1.719152 4 O py
97 -1.619359 4 O s 143 1.395957 5 C dyy
123 -1.385522 5 C px 94 -1.331893 4 O px
112 -1.284685 4 O dxy 125 -1.199625 5 C pz
Vector 194 Occ=0.000000D+00 E= 6.645802D+00
MO Center= -2.6D+00, 1.5D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 7.193861 2 C dzz 35 6.159868 2 C s
68 -4.647708 3 O s 10 -4.609934 1 O s
39 -3.561202 2 C s 55 -2.469056 2 C dxz
13 -2.414342 1 O pz 71 2.362662 3 O pz
57 -2.272730 2 C dyz 53 1.994742 2 C dxx
Vector 195 Occ=0.000000D+00 E= 6.765730D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.024869 1 O dxy 77 -0.940309 3 O dxy
79 0.490112 3 O dyy 25 -0.474965 1 O dxy
83 0.437158 3 O dxy 78 -0.434362 3 O dxz
18 0.416608 1 O dxx 21 -0.417884 1 O dyy
76 -0.397383 3 O dxx 20 0.345544 1 O dxz
Vector 196 Occ=0.000000D+00 E= 6.767455D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.882175 3 O dxy 19 0.839087 1 O dxy
18 -0.534829 1 O dxx 21 0.489875 1 O dyy
76 0.468568 3 O dxx 79 -0.469618 3 O dyy
80 -0.466091 3 O dyz 83 0.411811 3 O dxy
25 -0.390474 1 O dxy 22 0.335517 1 O dyz
Vector 197 Occ=0.000000D+00 E= 6.855764D+00
MO Center= 3.3D-01, -2.1D+00, -1.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.066716 4 O dxy 110 0.810504 4 O dzz
109 -0.778925 4 O dyz 105 -0.573498 4 O dxx
112 -0.544746 4 O dxy 116 -0.413262 4 O dzz
115 0.398194 4 O dyz 111 0.293473 4 O dxx
108 -0.237015 4 O dyy 141 0.177241 5 C dxy
Vector 198 Occ=0.000000D+00 E= 6.872375D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.963062 3 O dxy 19 0.953406 1 O dxy
83 -0.508408 3 O dxy 25 -0.502479 1 O dxy
21 -0.493898 1 O dyy 79 -0.475874 3 O dyy
18 0.439050 1 O dxx 76 0.439012 3 O dxx
20 0.407827 1 O dxz 78 0.384867 3 O dxz
Vector 199 Occ=0.000000D+00 E= 6.877046D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.920243 1 O dxy 77 0.923712 3 O dxy
18 -0.502631 1 O dxx 25 -0.485609 1 O dxy
76 -0.485521 3 O dxx 83 -0.486989 3 O dxy
21 0.467525 1 O dyy 79 0.458904 3 O dyy
80 0.411259 3 O dyz 22 0.391325 1 O dyz
Vector 200 Occ=0.000000D+00 E= 6.905925D+00
MO Center= 3.2D-01, -2.1D+00, -1.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.540449 4 O dxz 113 -0.917138 4 O dxz
109 -0.880346 4 O dyz 221 0.735313 8 H s
130 0.728942 5 C s 142 0.616080 5 C dxz
108 0.481982 4 O dyy 126 -0.453073 5 C s
128 -0.446922 5 C py 101 -0.424313 4 O s
Vector 201 Occ=0.000000D+00 E= 7.037605D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.144162 1 O dyz 80 -1.142317 3 O dyz
28 -0.753740 1 O dyz 86 0.752632 3 O dyz
78 -0.404348 3 O dxz 19 -0.395815 1 O dxy
20 0.383764 1 O dxz 81 -0.361370 3 O dzz
23 0.359415 1 O dzz 77 0.349372 3 O dxy
Vector 202 Occ=0.000000D+00 E= 7.075082D+00
MO Center= 3.1D-01, -2.1D+00, -1.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.032796 4 O dxz 108 -0.974133 4 O dyy
113 -0.725045 4 O dxz 114 0.684903 4 O dyy
105 0.519954 4 O dxx 110 0.454745 4 O dzz
111 -0.363654 4 O dxx 142 -0.338530 5 C dxz
143 0.336015 5 C dyy 116 -0.321874 4 O dzz
Vector 203 Occ=0.000000D+00 E= 7.077764D+00
MO Center= -2.7D+00, 1.5D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.166537 2 C dzz 35 1.487963 2 C s
10 -1.472501 1 O s 68 -1.475352 3 O s
78 -1.197166 3 O dxz 20 1.170953 1 O dxz
84 0.901258 3 O dxz 55 -0.792854 2 C dxz
26 -0.772506 1 O dxz 13 -0.744848 1 O pz
Vector 204 Occ=0.000000D+00 E= 7.219154D+00
MO Center= 3.4D-01, -2.1D+00, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.501325 4 O dyz 97 -1.362613 4 O s
115 -1.240121 4 O dyz 140 0.850705 5 C dxx
100 -0.749945 4 O pz 144 -0.753507 5 C dyz
111 0.735210 4 O dxx 105 -0.707637 4 O dxx
130 0.608424 5 C s 99 -0.571659 4 O py
Vector 205 Occ=0.000000D+00 E= 7.295491D+00
MO Center= -2.6D+00, 1.5D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.328119 1 O s 68 -4.348491 3 O s
42 3.787717 2 C pz 38 2.649225 2 C pz
14 2.128253 1 O s 72 -2.108263 3 O s
71 1.922109 3 O pz 13 1.903216 1 O pz
40 -0.851755 2 C px 87 -0.849730 3 O dzz
Vector 206 Occ=0.000000D+00 E= 7.312672D+00
MO Center= 3.1D-01, -2.0D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.857101 4 O s 145 -1.730037 5 C dzz
126 1.692899 5 C s 106 -1.637667 4 O dxy
143 -1.581028 5 C dyy 112 1.426124 4 O dxy
98 1.357417 4 O px 221 1.288065 8 H s
144 -1.279601 5 C dyz 99 1.204609 4 O py
Vector 207 Occ=0.000000D+00 E= 7.359023D+00
MO Center= -2.7D+00, 1.6D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.579274 2 C dyz 80 -1.135020 3 O dyz
86 1.116630 3 O dyz 22 -1.109650 1 O dyz
28 1.088717 1 O dyz 55 0.706392 2 C dxz
70 -0.674783 3 O py 12 0.656482 1 O py
20 -0.555170 1 O dxz 54 -0.550928 2 C dxy
Vector 208 Occ=0.000000D+00 E= 7.367658D+00
MO Center= -2.7D+00, 1.6D+00, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.647121 2 C dxz 78 -1.242613 3 O dxz
84 1.244906 3 O dxz 20 -1.131240 1 O dxz
26 1.112554 1 O dxz 57 -0.952471 2 C dyz
22 0.778781 1 O dyz 28 -0##################### end nwoutput #######################
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.