Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=81121 datafilename=mo_orbital_nwchemarrows-2025-6-9-18-23-190034.out-449803-2025-6-9-12:38:33
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-190034/nwchemarrows-2025-6-9-18-23-190034.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-190034
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-190034
######################### START NWCHEM INPUT DECK - NWJOB 190034 ########################
#
# NWChemJobId: 68386168421af42bd01f8609
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu May 29 06:30:07 2025
# - adding tag homolumoresubmitjob:81121:homolumoresubmitjob osmiles:CC(=C)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['2-Chloropropene', '557-98-2', 'Isopropenyl chloride', '2-chloroprop-1-ene', '2-CHLORO-1-PROPENE', '1-Propene, 2-chloro-', '2-Chloropropylene', 'Propene, 2-chloro-', 'beta-Chloropropene', 'beta-Chloropropylene', '.beta.-Chloroprop
#
# - queue_number = 190034
# - mformula = C3Cl1H5
# - name = /srv/arrows/Projects/Work/homolumo-81121.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = CC(=C)Cl
# - csmiles = CC(=C)Cl
# - InChI = InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
# - InChIKey = PNLQPWWBHXMFCA-UHFFFAOYSA-N
# - pubchem_cid = 11203
# - pubchem_smiles = CC(=C)Cl
# - pubchem_iupac = 2-chloroprop-1-ene
# - pubchem_synonym0 = 2-Chloropropene
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
#
# H
#
# H H
#
#
# |
# | \ /
# | \ /
# | \ /
# | \ /
# | | |
# | \ /
# | \ /
# |__ \ /
# _ \_ _
# _/_ \__ _/ \_
# _/ \__ \__ __/ \_
# __/ \_ \_ _/ \__
# _/ \__ \__ __/ \_
# __/ \__ \_ __/ \__
# \_ \_ _/
# H \__ __/ H
# \_|
# |
# |
# |
# |
# |
# |
# |
# |
# |
#
#
#
# Cl
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:81121:homolumoresubmitjob osmiles:CC(=C)Cl:osmiles
echo
start dft-pbe0-190034
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -1.623867 0.210430 -0.289400
C -0.140357 0.261833 -0.360094
C 0.586830 0.911655 -1.253783
Cl 0.656090 -0.655783 0.901886
H -2.059755 0.797820 -1.097225
H -1.978394 0.603561 0.665415
H -1.978394 -0.819077 -0.369020
H 0.090809 1.477479 -2.031951
H 1.666793 0.898202 -1.235282
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
Cl library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.750000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-190034.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
20
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-190034.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
21
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 190034 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-4
program = /opt/nwchem/bin/nwchem
date = Mon Jun 9 18:32:38 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-190034/nwchemarrows-2025-6-9-18-23-190034.nw
prefix = dft-pbe0-190034.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-190034/dft-pbe0-190034.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847642 doubles = 738.9 Mbytes
stack = 96847643 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036796 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-190034
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-190034
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 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 C 6.0000 -1.61962263 0.20760045 -0.28550843
2 C 6.0000 -0.13611263 0.25900345 -0.35620243
3 C 6.0000 0.59107438 0.90882545 -1.24989143
4 Cl 17.0000 0.66033438 -0.65861255 0.90577758
5 H 1.0000 -2.05551063 0.79499045 -1.09333343
6 H 1.0000 -1.97414963 0.60073145 0.66930658
7 H 1.0000 -1.97414963 -0.82190655 -0.36512843
8 H 1.0000 0.09505338 1.47464945 -2.02805943
9 H 1.0000 1.67103738 0.89537245 -1.23139043
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 149.4072185615
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
9
geometry
C -1.61962263 0.20760045 -0.28550843
C -0.13611263 0.25900345 -0.35620243
C 0.59107438 0.90882545 -1.24989143
Cl 0.66033438 -0.65861255 0.90577758
H -2.05551063 0.79499045 -1.09333343
H -1.97414963 0.60073145 0.66930658
H -1.97414963 -0.82190655 -0.36512843
H 0.09505338 1.47464945 -2.02805943
H 1.67103738 0.89537245 -1.23139043
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.80829 | 1.48608
3 C | 2 C | 2.49969 | 1.32278
4 Cl | 2 C | 3.31050 | 1.75184
5 H | 1 C | 2.05937 | 1.08977
6 H | 1 C | 2.06310 | 1.09175
7 H | 1 C | 2.06310 | 1.09175
8 H | 3 C | 2.04557 | 1.08247
9 H | 3 C | 2.04129 | 1.08021
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 H | 110.21
2 C | 1 C | 6 H | 110.69
2 C | 1 C | 7 H | 110.69
5 H | 1 C | 6 H | 108.92
5 H | 1 C | 7 H | 108.92
6 H | 1 C | 7 H | 107.33
1 C | 2 C | 3 C | 126.72
1 C | 2 C | 4 Cl | 113.67
3 C | 2 C | 4 Cl | 119.61
2 C | 3 C | 8 H | 119.38
2 C | 3 C | 9 H | 122.14
8 H | 3 C | 9 H | 118.49
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
library name resolved from: environment
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
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
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 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
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.06064297 0.39230797 -0.53953269 2.096
2 -0.25721556 0.48944555 -0.67312498 1.635
3 1.11696861 1.71743107 -2.36195231 1.635
4 1.24785103 -1.24459725 1.71167142 1.750
5 -3.88435185 1.50231411 -2.06610059 1.172
6 -3.73060185 1.13521783 1.26480603 1.172
7 -3.73060185 -1.55317817 -0.68999267 1.172
8 0.17962483 2.78668339 -3.83247660 1.172
9 3.15780276 1.69200859 -2.32699049 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 20, 0 ) 0
3 ( 56, 0 ) 0
4 ( 96, 0 ) 0
5 ( 30, 0 ) 0
6 ( 30, 0 ) 0
7 ( 29, 0 ) 0
8 ( 65, 0 ) 0
9 ( 64, 0 ) 0
number of -cosmo- surface points = 482
molecular surface = 102.332 angstrom**2
molecular volume = 58.647 angstrom**3
G(cav/disp) = 1.372 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 17.000 1.750
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
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: 174
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 460
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: -574.98449219
Non-variational initial energy
------------------------------
Total energy = -577.188600
1-e energy = -1085.043889
2-e energy = 358.448071
HOMO = -0.296071
LUMO = 0.015629
Time after variat. SCF: 2.8
Time prior to 1st pass: 2.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840090
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -577.2124085900 -7.27D+02 5.09D-03 8.90D-01 3.4
d= 0,ls=0.0,diis 2 -577.2079937368 4.41D-03 8.77D-03 4.65D-01 3.7
d= 0,ls=0.0,diis 3 -577.2338284966 -2.58D-02 2.77D-03 2.23D-01 4.0
d= 0,ls=0.0,diis 4 -577.2616557399 -2.78D-02 4.32D-04 2.77D-03 4.2
d= 0,ls=0.0,diis 5 -577.2619726672 -3.17D-04 2.40D-04 4.38D-04 4.4
Resetting Diis
d= 0,ls=0.0,diis 6 -577.2620293846 -5.67D-05 4.41D-05 8.18D-06 4.7
d= 0,ls=0.0,diis 7 -577.2620302340 -8.49D-07 1.17D-05 9.30D-07 4.9
d= 0,ls=0.0,diis 8 -577.2620302095 2.45D-08 5.22D-06 1.11D-06 5.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96838130
Stack Space remaining (MW): 96.85 96846484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -577.2662672926 -4.24D-03 1.52D-03 1.60D-03 5.7
d= 0,ls=0.0,diis 2 -577.2668283761 -5.61D-04 3.65D-04 3.15D-04 6.0
d= 0,ls=0.0,diis 3 -577.2668653321 -3.70D-05 8.37D-05 9.67D-05 6.4
d= 0,ls=0.0,diis 4 -577.2668760114 -1.07D-05 3.01D-05 1.86D-05 6.7
d= 0,ls=0.0,diis 5 -577.2668780587 -2.05D-06 9.47D-06 1.75D-06 7.1
d= 0,ls=0.0,diis 6 -577.2668782688 -2.10D-07 1.58D-06 3.42D-08 7.5
Total DFT energy = -577.266878268820
One electron energy = -1089.078920415701
Coulomb energy = 408.149121929922
Exchange-Corr. energy = -46.070988075234
Nuclear repulsion energy = 149.407218561535
COSMO energy = 0.326689730658
Numeric. integr. density = 39.999996936871
Total iterative time = 4.7s
COSMO solvation results
-----------------------
gas phase energy = -577.262030209507
sol phase energy = -577.266878268820
(electrostatic) solvation energy = 0.004848059314 ( 3.04 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017392D+02
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.653836 4 Cl s 88 0.411801 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.030104D+01
MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565136 2 C s 31 0.455228 2 C s
39 0.057618 2 C s 43 -0.051026 2 C s
72 0.028471 3 C s
Vector 3 Occ=2.000000D+00 E=-1.023077D+01
MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565104 1 C s 2 0.455027 1 C s
10 0.052191 1 C s 6 0.029562 1 C s
Vector 4 Occ=2.000000D+00 E=-1.022716D+01
MO Center= 5.9D-01, 9.1D-01, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564996 3 C s 60 0.455119 3 C s
68 0.049284 3 C s 64 0.031094 3 C s
Vector 5 Occ=2.000000D+00 E=-9.549036D+00
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.609821 4 Cl s 90 0.503274 4 Cl s
89 -0.328078 4 Cl s 88 -0.121794 4 Cl s
Vector 6 Occ=2.000000D+00 E=-7.285298D+00
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.886133 4 Cl pz 95 -0.644259 4 Cl py
94 0.561088 4 Cl px 99 0.237930 4 Cl pz
98 -0.172986 4 Cl py 97 0.150653 4 Cl px
102 0.039040 4 Cl pz 101 -0.028384 4 Cl py
Vector 7 Occ=2.000000D+00 E=-7.276671D+00
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.995851 4 Cl py 96 0.724446 4 Cl pz
98 0.267321 4 Cl py 99 0.194467 4 Cl pz
101 0.043012 4 Cl py 102 0.031290 4 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.276179D+00
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.096115 4 Cl px 96 -0.453613 4 Cl pz
95 0.330712 4 Cl py 97 0.294232 4 Cl px
99 -0.121765 4 Cl pz 98 0.088775 4 Cl py
100 0.047292 4 Cl px
Vector 9 Occ=2.000000D+00 E=-9.131624D-01
MO Center= 2.6D-01, -2.0D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.528884 4 Cl s 91 -0.297474 4 Cl s
35 0.288308 2 C s 93 0.204551 4 Cl s
90 -0.161400 4 Cl s 109 0.143025 4 Cl s
14 -0.141076 1 C s 64 0.120691 3 C s
6 0.119106 1 C s 31 -0.102671 2 C s
Vector 10 Occ=2.000000D+00 E=-7.954580D-01
MO Center= -1.3D-01, 1.3D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.440469 4 Cl s 91 -0.244527 4 Cl s
6 -0.228140 1 C s 35 -0.226956 2 C s
64 -0.226343 3 C s 93 0.192048 4 Cl s
14 -0.142958 1 C s 90 -0.132744 4 Cl s
109 0.125737 4 Cl s 68 -0.093385 3 C s
Vector 11 Occ=2.000000D+00 E=-7.309693D-01
MO Center= -6.3D-01, 4.3D-01, -5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335840 1 C s 64 -0.318419 3 C s
36 -0.126461 2 C px 72 -0.124362 3 C s
2 -0.122282 1 C s 10 0.111649 1 C s
60 0.112055 3 C s 68 -0.098355 3 C s
32 -0.087216 2 C px 1 -0.081491 1 C s
Vector 12 Occ=2.000000D+00 E=-5.678008D-01
MO Center= 2.2D-02, 3.4D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.327969 2 C s 64 -0.207911 3 C s
92 -0.194299 4 Cl s 93 -0.163699 4 Cl s
105 -0.139153 4 Cl pz 6 -0.120245 1 C s
7 0.119022 1 C px 91 0.113496 4 Cl s
39 0.112571 2 C s 156 -0.107351 8 H s
Vector 13 Occ=2.000000D+00 E=-4.971295D-01
MO Center= 1.1D-01, 3.3D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.193648 3 C px 166 0.179470 9 H s
105 -0.164372 4 Cl pz 93 -0.150566 4 Cl s
61 0.140232 3 C px 38 0.122509 2 C pz
104 0.119461 4 Cl py 165 0.113628 9 H s
92 -0.110404 4 Cl s 96 0.104205 4 Cl pz
Vector 14 Occ=2.000000D+00 E=-4.716005D-01
MO Center= -3.0D-01, 5.5D-01, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.233992 3 C s 36 0.178517 2 C px
67 0.174250 3 C pz 103 0.164007 4 Cl px
156 -0.162545 8 H s 7 -0.161466 1 C px
66 -0.126717 3 C py 32 0.122556 2 C px
63 0.122562 3 C pz 14 -0.121511 1 C s
Vector 15 Occ=2.000000D+00 E=-4.521112D-01
MO Center= -1.2D+00, 7.0D-02, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.203653 1 C py 136 0.176476 6 H s
146 -0.176480 7 H s 9 0.148097 1 C pz
4 0.140364 1 C py 37 0.127406 2 C py
104 0.125594 4 Cl py 12 0.121396 1 C py
135 0.116400 6 H s 145 -0.116387 7 H s
Vector 16 Occ=2.000000D+00 E=-4.047187D-01
MO Center= -1.1D+00, 2.9D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.210129 5 H s 9 0.200755 1 C pz
8 -0.145961 1 C py 5 0.140626 1 C pz
125 -0.137260 5 H s 13 0.131060 1 C pz
105 0.130150 4 Cl pz 136 0.122196 6 H s
146 0.122234 7 H s 65 -0.119497 3 C px
Vector 17 Occ=2.000000D+00 E=-3.899830D-01
MO Center= 2.0D-01, 4.3D-01, -5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.217609 4 Cl pz 65 0.171962 3 C px
7 0.161556 1 C px 156 -0.160616 8 H s
104 -0.158276 4 Cl py 36 -0.153548 2 C px
166 0.150172 9 H s 96 -0.138733 4 Cl pz
61 0.118573 3 C px 69 0.117279 3 C px
Vector 18 Occ=2.000000D+00 E=-3.694297D-01
MO Center= 4.6D-02, -3.4D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.375294 4 Cl py 105 0.272886 4 Cl pz
95 -0.225664 4 Cl py 107 0.223291 4 Cl py
96 -0.164095 4 Cl pz 101 0.164702 4 Cl py
108 0.162270 4 Cl pz 102 0.119768 4 Cl pz
8 -0.115258 1 C py 136 -0.112009 6 H s
Vector 19 Occ=2.000000D+00 E=-3.349185D-01
MO Center= 4.8D-01, -5.2D-01, 7.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.660603 3 C s 103 0.497236 4 Cl px
14 -0.336351 1 C s 106 0.336723 4 Cl px
94 -0.302000 4 Cl px 44 -0.277498 2 C px
43 -0.249778 2 C s 100 0.224694 4 Cl px
46 0.214233 2 C pz 105 -0.185994 4 Cl pz
Vector 20 Occ=2.000000D+00 E=-2.761409D-01
MO Center= 2.7D-01, 3.1D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.243018 4 Cl py 66 -0.216279 3 C py
70 -0.190775 3 C py 107 0.182983 4 Cl py
37 -0.181243 2 C py 105 0.176741 4 Cl pz
67 -0.157294 3 C pz 41 -0.156405 2 C py
95 -0.143801 4 Cl py 62 -0.138727 3 C py
Vector 21 Occ=0.000000D+00 E=-9.566095D-03
MO Center= 2.0D-01, 5.5D-01, -7.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.652320 2 C py 74 -0.576247 3 C py
46 0.472163 2 C pz 138 -0.426922 6 H s
148 0.424756 7 H s 75 -0.419979 3 C pz
41 0.377629 2 C py 70 -0.301839 3 C py
42 0.274039 2 C pz 37 0.241965 2 C py
Vector 22 Occ=0.000000D+00 E= 1.981693D-03
MO Center= -1.0D+00, 3.2D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.852979 1 C s 43 -3.136887 2 C s
109 1.440396 4 Cl s 138 -1.121770 6 H s
148 -1.123463 7 H s 168 -0.997113 9 H s
72 0.972039 3 C s 128 -0.825969 5 H s
158 -0.774232 8 H s 46 -0.630465 2 C pz
Vector 23 Occ=0.000000D+00 E= 2.061342D-02
MO Center= 2.1D-01, -2.6D-01, 3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689094 2 C s 109 -2.696285 4 Cl s
168 -1.280964 9 H s 158 1.171750 8 H s
138 -0.977963 6 H s 148 -0.978110 7 H s
112 0.910741 4 Cl pz 14 0.812299 1 C s
73 0.781614 3 C px 39 0.754569 2 C s
Vector 24 Occ=0.000000D+00 E= 2.764936D-02
MO Center= 5.3D-01, 5.9D-01, -8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.717625 1 C s 109 -4.372585 4 Cl s
44 4.333706 2 C px 168 3.856700 9 H s
43 -3.233276 2 C s 73 -2.790739 3 C px
46 2.432966 2 C pz 45 -1.768963 2 C py
72 -1.451937 3 C s 128 -1.366496 5 H s
Vector 25 Occ=0.000000D+00 E= 3.303414D-02
MO Center= -2.1D-01, 6.2D-01, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.692642 1 C s 43 -7.793845 2 C s
44 5.991085 2 C px 72 5.779900 3 C s
109 -5.666655 4 Cl s 158 -4.252314 8 H s
46 4.015023 2 C pz 73 -4.020199 3 C px
45 -2.918539 2 C py 168 2.226308 9 H s
Vector 26 Occ=0.000000D+00 E= 4.838516D-02
MO Center= -1.9D+00, -3.7D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.444111 6 H s 148 -3.442440 7 H s
16 -1.105453 1 C py 17 -0.809756 1 C pz
45 0.344345 2 C py 46 0.261910 2 C pz
137 -0.233613 6 H s 147 0.233437 7 H s
70 -0.153777 3 C py 107 -0.118915 4 Cl py
Vector 27 Occ=0.000000D+00 E= 5.856173D-02
MO Center= -7.3D-01, 6.8D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.501513 2 C s 14 -7.620561 1 C s
158 -4.246442 8 H s 168 3.690087 9 H s
128 3.513105 5 H s 72 -3.069451 3 C s
15 -2.283327 1 C px 75 -1.572018 3 C pz
44 -1.404956 2 C px 73 -1.383603 3 C px
Vector 28 Occ=0.000000D+00 E= 6.530210D-02
MO Center= -6.5D-01, 7.5D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.844117 2 C s 72 -15.899584 3 C s
14 -7.627154 1 C s 46 -6.129077 2 C pz
109 5.458677 4 Cl s 45 4.456865 2 C py
73 3.552751 3 C px 128 -2.928145 5 H s
15 -2.425810 1 C px 158 2.224919 8 H s
Vector 29 Occ=0.000000D+00 E= 8.220554D-02
MO Center= -7.8D-01, -2.0D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.592332 3 C s 46 5.618254 2 C pz
14 -5.472561 1 C s 109 -4.531753 4 Cl s
45 -4.086866 2 C py 128 -3.655133 5 H s
17 -3.168890 1 C pz 44 -2.575960 2 C px
16 2.311192 1 C py 73 -2.146013 3 C px
Vector 30 Occ=0.000000D+00 E= 8.984351D-02
MO Center= 7.8D-02, 7.5D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.340474 6 H s 148 -2.336115 7 H s
16 -1.378616 1 C py 74 -1.129997 3 C py
17 -1.006136 1 C pz 75 -0.818183 3 C pz
45 0.795592 2 C py 46 0.583902 2 C pz
137 0.480077 6 H s 147 -0.478401 7 H s
Vector 31 Occ=0.000000D+00 E= 9.319722D-02
MO Center= -1.6D-01, -1.7D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.619796 1 C py 17 1.186945 1 C pz
111 -1.081219 4 Cl py 112 -0.786452 4 Cl pz
138 -0.775789 6 H s 148 0.767529 7 H s
137 -0.594862 6 H s 147 0.592654 7 H s
45 -0.582921 2 C py 107 0.466464 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.086888D-01
MO Center= 4.2D-01, 3.0D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.425014 1 C s 72 -19.512770 3 C s
44 16.776311 2 C px 158 -7.785201 8 H s
15 7.452612 1 C px 43 -6.207112 2 C s
75 -6.185399 3 C pz 168 4.971948 9 H s
46 -4.945243 2 C pz 74 4.496011 3 C py
Vector 33 Occ=0.000000D+00 E= 1.151037D-01
MO Center= -3.4D-01, 3.8D-02, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.199622 2 C s 72 -22.496521 3 C s
14 -5.416706 1 C s 44 5.311061 2 C px
109 -5.329009 4 Cl s 75 -4.662913 3 C pz
73 3.951493 3 C px 128 3.780235 5 H s
74 3.392224 3 C py 46 -2.906140 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.308031D-01
MO Center= -1.7D+00, 1.3D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.845680 1 C s 138 -3.935137 6 H s
148 -3.888397 7 H s 44 3.294717 2 C px
72 2.264228 3 C s 168 -2.249969 9 H s
109 -2.136998 4 Cl s 39 -1.447885 2 C s
75 -1.261680 3 C pz 128 -1.251485 5 H s
Vector 35 Occ=0.000000D+00 E= 1.331374D-01
MO Center= -5.0D-01, 1.8D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 -4.934575 7 H s 138 4.897674 6 H s
16 -4.331144 1 C py 17 -3.139480 1 C pz
45 1.910020 2 C py 46 1.417559 2 C pz
111 -1.423842 4 Cl py 147 -1.322459 7 H s
137 1.315089 6 H s 112 -1.038959 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.376355D-01
MO Center= -3.3D-01, 2.3D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.080293 1 C s 72 -11.556255 3 C s
44 5.922257 2 C px 15 5.319198 1 C px
75 -3.410376 3 C pz 43 -2.619420 2 C s
74 2.477938 3 C py 109 -2.106404 4 Cl s
73 1.976598 3 C px 10 -1.617294 1 C s
Vector 37 Occ=0.000000D+00 E= 1.500877D-01
MO Center= 7.0D-01, 3.2D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.593592 3 C s 43 -11.505796 2 C s
44 -9.768428 2 C px 14 -8.329220 1 C s
109 7.182608 4 Cl s 75 6.064207 3 C pz
168 -5.152072 9 H s 74 -4.417558 3 C py
73 4.126301 3 C px 46 -4.100210 2 C pz
Vector 38 Occ=0.000000D+00 E= 1.557564D-01
MO Center= -2.0D-01, 2.3D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.704353 2 C py 46 3.452462 2 C pz
74 -2.172691 3 C py 75 -1.579925 3 C pz
111 -1.400291 4 Cl py 138 -1.226108 6 H s
148 1.189983 7 H s 16 -1.068340 1 C py
112 -0.996850 4 Cl pz 17 -0.766162 1 C pz
Vector 39 Occ=0.000000D+00 E= 1.570475D-01
MO Center= 1.2D+00, 8.1D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.204981 4 Cl s 168 -7.723253 9 H s
73 6.802164 3 C px 14 -5.000951 1 C s
44 -3.825505 2 C px 46 -3.531934 2 C pz
128 3.357618 5 H s 45 2.621700 2 C py
72 2.505856 3 C s 15 2.411568 1 C px
Vector 40 Occ=0.000000D+00 E= 1.610203D-01
MO Center= -8.6D-01, 1.0D+00, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.124238 2 C s 72 -12.103659 3 C s
14 -10.618602 1 C s 44 -9.423784 2 C px
73 9.227959 3 C px 158 7.516030 8 H s
46 -7.435433 2 C pz 109 6.015049 4 Cl s
45 5.399229 2 C py 168 -5.071636 9 H s
Vector 41 Occ=0.000000D+00 E= 1.682733D-01
MO Center= -3.9D-01, 5.7D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.391944 2 C s 72 -17.754231 3 C s
158 -9.761486 8 H s 128 9.645485 5 H s
44 8.320579 2 C px 75 -7.689885 3 C pz
17 5.580054 1 C pz 74 5.591397 3 C py
46 -5.414838 2 C pz 16 -4.059992 1 C py
Vector 42 Occ=0.000000D+00 E= 1.910586D-01
MO Center= -8.3D-01, 6.2D-01, -8.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.075517 3 C s 43 -35.920236 2 C s
46 12.684064 2 C pz 45 -9.224497 2 C py
44 -6.936701 2 C px 109 -6.252782 4 Cl s
75 5.739571 3 C pz 74 -4.173003 3 C py
128 -4.148781 5 H s 73 -3.806227 3 C px
Vector 43 Occ=0.000000D+00 E= 1.949311D-01
MO Center= -1.8D+00, -1.8D-01, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.960364 6 H s 148 -3.951795 7 H s
16 -2.175401 1 C py 137 -2.062375 6 H s
147 2.062131 7 H s 45 1.954017 2 C py
17 -1.592018 1 C pz 12 1.493928 1 C py
46 1.432736 2 C pz 13 1.088523 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.042814D-01
MO Center= -7.5D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.301567 1 C s 43 -51.224866 2 C s
44 27.669723 2 C px 109 -23.946001 4 Cl s
72 21.262537 3 C s 46 15.243642 2 C pz
15 13.214541 1 C px 45 -11.081456 2 C py
73 -10.508045 3 C px 158 -5.588116 8 H s
Vector 45 Occ=0.000000D+00 E= 2.223337D-01
MO Center= -1.9D-02, 4.6D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 101.950128 3 C s 14 -69.726712 1 C s
44 -47.244708 2 C px 43 -30.640817 2 C s
46 29.041459 2 C pz 45 -21.117665 2 C py
75 18.195233 3 C pz 15 -17.332700 1 C px
74 -13.230115 3 C py 73 -9.733665 3 C px
Vector 46 Occ=0.000000D+00 E= 2.371554D-01
MO Center= 6.6D-02, 3.6D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 62.291084 3 C s 43 -48.683226 2 C s
44 -28.884650 2 C px 14 -21.597305 1 C s
109 15.697692 4 Cl s 75 12.483227 3 C pz
74 -9.077353 3 C py 46 8.569696 2 C pz
15 -6.484820 1 C px 45 -6.230341 2 C py
Vector 47 Occ=0.000000D+00 E= 2.442626D-01
MO Center= -1.8D-01, 2.4D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.880534 2 C s 109 -16.850310 4 Cl s
14 -7.585042 1 C s 158 5.156080 8 H s
73 4.922851 3 C px 46 4.601001 2 C pz
168 -4.367085 9 H s 112 3.888945 4 Cl pz
45 -3.344937 2 C py 93 3.285676 4 Cl s
Vector 48 Occ=0.000000D+00 E= 3.014443D-01
MO Center= -1.4D+00, 5.2D-02, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.553172 1 C s 109 -10.435393 4 Cl s
10 5.937188 1 C s 137 -5.299173 6 H s
147 -5.298754 7 H s 46 5.236443 2 C pz
39 -4.138011 2 C s 72 3.857291 3 C s
45 -3.807477 2 C py 127 -3.682713 5 H s
Vector 49 Occ=0.000000D+00 E= 3.393755D-01
MO Center= 1.7D-01, 2.3D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.550858 1 C s 44 9.200659 2 C px
43 -8.188376 2 C s 73 -7.227824 3 C px
109 -7.080675 4 Cl s 46 5.093079 2 C pz
10 4.305796 1 C s 40 3.965882 2 C px
45 -3.703633 2 C py 68 -3.691067 3 C s
Vector 50 Occ=0.000000D+00 E= 3.575309D-01
MO Center= 2.0D-01, 6.5D-01, -8.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.569757 1 C s 44 24.992070 2 C px
109 -12.872873 4 Cl s 72 -11.981167 3 C s
73 -9.525851 3 C px 39 -9.371205 2 C s
75 -9.364640 3 C pz 158 -8.951390 8 H s
10 6.986581 1 C s 74 6.809480 3 C py
Vector 51 Occ=0.000000D+00 E= 4.056733D-01
MO Center= -1.1D-01, -2.5D-01, 3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.458167 1 C py 137 -1.308890 6 H s
147 1.301504 7 H s 17 1.069515 1 C pz
138 -1.014312 6 H s 148 1.004710 7 H s
136 0.588214 6 H s 146 -0.586467 7 H s
120 0.579331 4 Cl dxy 45 -0.496849 2 C py
Vector 52 Occ=0.000000D+00 E= 4.128016D-01
MO Center= 2.7D-01, 1.9D-01, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.785979 3 C s 14 -21.396322 1 C s
44 -13.608083 2 C px 68 9.928257 3 C s
43 -8.354434 2 C s 46 8.205628 2 C pz
45 -5.970051 2 C py 10 -5.777228 1 C s
64 -2.911400 3 C s 15 -2.767333 1 C px
Vector 53 Occ=0.000000D+00 E= 4.166373D-01
MO Center= 3.4D-01, -1.3D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.562799 3 C s 44 -10.929803 2 C px
14 -7.289974 1 C s 73 5.065720 3 C px
75 5.052876 3 C pz 168 -4.765060 9 H s
158 4.732300 8 H s 43 -4.588832 2 C s
46 4.601469 2 C pz 93 -3.861051 4 Cl s
Vector 54 Occ=0.000000D+00 E= 4.293599D-01
MO Center= -1.1D+00, -2.2D-01, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.175265 2 C s 72 -25.316856 3 C s
14 -15.164012 1 C s 46 -8.975459 2 C pz
45 6.523136 2 C py 39 -5.977701 2 C s
109 5.947278 4 Cl s 73 5.680767 3 C px
35 2.506449 2 C s 15 -2.267147 1 C px
Vector 55 Occ=0.000000D+00 E= 4.399090D-01
MO Center= 5.7D-01, -5.1D-01, 7.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.062973 2 C py 111 1.005608 4 Cl py
16 0.972049 1 C py 107 -0.931705 4 Cl py
138 -0.831140 6 H s 148 0.825781 7 H s
46 -0.765475 2 C pz 120 -0.768307 4 Cl dxy
112 0.732484 4 Cl pz 17 0.711830 1 C pz
Vector 56 Occ=0.000000D+00 E= 4.482725D-01
MO Center= -1.3D+00, 1.2D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.858481 1 C py 17 1.597978 1 C pz
147 1.599871 7 H s 137 -1.379996 6 H s
138 -1.271083 6 H s 148 1.147963 7 H s
14 -1.037986 1 C s 43 0.934649 2 C s
146 -0.900319 7 H s 136 0.873809 6 H s
Vector 57 Occ=0.000000D+00 E= 4.484704D-01
MO Center= -3.4D-01, 2.1D-01, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.574380 1 C s 43 -13.307789 2 C s
10 9.890896 1 C s 44 6.117807 2 C px
109 -4.008258 4 Cl s 46 3.690198 2 C pz
6 -2.997576 1 C s 45 -2.764111 2 C py
128 -2.713749 5 H s 17 -2.174770 1 C pz
Vector 58 Occ=0.000000D+00 E= 4.740893D-01
MO Center= -2.1D-01, 1.1D-01, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.711911 1 C s 43 -14.117016 2 C s
44 12.668339 2 C px 39 7.853071 2 C s
72 -7.398062 3 C s 109 -5.733603 4 Cl s
15 5.494103 1 C px 10 -4.911502 1 C s
35 -2.660195 2 C s 6 1.808279 1 C s
Vector 59 Occ=0.000000D+00 E= 4.769552D-01
MO Center= 2.1D-01, -1.4D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.253264 4 Cl py 108 0.920929 4 Cl pz
137 0.907743 6 H s 147 -0.895486 7 H s
111 -0.717598 4 Cl py 138 0.669032 6 H s
148 -0.665175 7 H s 104 -0.599370 4 Cl py
112 -0.517763 4 Cl pz 105 -0.437270 4 Cl pz
Vector 60 Occ=0.000000D+00 E= 4.858856D-01
MO Center= 4.8D-01, 4.0D-02, -5.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.675716 2 C s 72 -12.058288 3 C s
109 -6.507378 4 Cl s 168 5.401672 9 H s
39 4.790476 2 C s 44 4.691752 2 C px
73 -4.609396 3 C px 14 -4.248850 1 C s
10 -2.909822 1 C s 167 2.876293 9 H s
Vector 61 Occ=0.000000D+00 E= 5.086530D-01
MO Center= -8.2D-02, 1.5D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.450155 1 C s 44 7.070981 2 C px
43 -5.260811 2 C s 68 -3.379010 3 C s
158 -3.359892 8 H s 15 3.329388 1 C px
128 3.112327 5 H s 10 2.974001 1 C s
109 -2.635176 4 Cl s 75 -2.228001 3 C pz
Vector 62 Occ=0.000000D+00 E= 5.347590D-01
MO Center= -3.0D-01, 2.5D-01, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -30.674040 3 C s 43 30.169650 2 C s
14 -12.938790 1 C s 46 -11.408781 2 C pz
109 11.391013 4 Cl s 39 -8.494542 2 C s
45 8.293604 2 C py 73 5.799049 3 C px
128 3.868095 5 H s 93 -3.479476 4 Cl s
Vector 63 Occ=0.000000D+00 E= 5.443796D-01
MO Center= -2.1D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.922202 2 C py 16 -0.885646 1 C py
138 0.855526 6 H s 148 -0.858308 7 H s
12 0.812481 1 C py 17 -0.638055 1 C pz
46 0.636381 2 C pz 111 -0.618021 4 Cl py
70 -0.603872 3 C py 13 0.590757 1 C pz
Vector 64 Occ=0.000000D+00 E= 5.502561D-01
MO Center= 3.1D-01, 9.9D-01, -1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.033714 2 C s 14 -13.804511 1 C s
68 -11.252879 3 C s 10 -6.815767 1 C s
44 -6.227002 2 C px 64 3.972158 3 C s
15 -3.779468 1 C px 157 2.949179 8 H s
73 2.927859 3 C px 168 -2.560847 9 H s
Vector 65 Occ=0.000000D+00 E= 5.620841D-01
MO Center= -1.3D+00, 1.8D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.924528 6 H s 148 -2.922369 7 H s
12 2.747513 1 C py 137 -2.220602 6 H s
147 2.224903 7 H s 13 2.002094 1 C pz
16 -1.556223 1 C py 17 -1.134757 1 C pz
136 -0.896411 6 H s 146 0.894214 7 H s
Vector 66 Occ=0.000000D+00 E= 5.730262D-01
MO Center= -1.2D+00, 1.3D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.415639 1 C s 39 7.941472 2 C s
44 7.264661 2 C px 68 -6.541228 3 C s
72 -5.617070 3 C s 10 4.873956 1 C s
15 3.884140 1 C px 75 -2.861902 3 C pz
11 -2.845536 1 C px 109 -2.545462 4 Cl s
Vector 67 Occ=0.000000D+00 E= 5.861332D-01
MO Center= -1.2D+00, 6.5D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -26.717387 3 C s 43 24.981980 2 C s
10 -10.180867 1 C s 46 -8.732898 2 C pz
14 -7.301036 1 C s 45 6.350834 2 C py
109 5.523105 4 Cl s 127 4.914218 5 H s
73 3.799087 3 C px 68 3.559653 3 C s
Vector 68 Occ=0.000000D+00 E= 5.895513D-01
MO Center= 6.8D-01, 6.3D-01, -8.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.316879 3 C py 138 -1.118565 6 H s
148 1.119059 7 H s 71 0.956635 3 C pz
74 -0.878727 3 C py 16 0.764725 1 C py
41 -0.686656 2 C py 75 -0.643028 3 C pz
17 0.557123 1 C pz 45 0.538485 2 C py
Vector 69 Occ=0.000000D+00 E= 6.284994D-01
MO Center= -5.0D-01, 2.8D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.534279 1 C py 137 -1.341355 6 H s
147 1.345043 7 H s 45 -1.226632 2 C py
13 1.116017 1 C pz 46 -0.884537 2 C pz
138 0.852415 6 H s 148 -0.851535 7 H s
41 0.747110 2 C py 136 -0.631677 6 H s
Vector 70 Occ=0.000000D+00 E= 6.314698D-01
MO Center= -3.7D-01, 4.4D-02, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.844914 4 Cl s 93 -9.039488 4 Cl s
44 -6.715175 2 C px 46 -5.061428 2 C pz
10 4.445687 1 C s 45 3.680419 2 C py
92 3.394553 4 Cl s 112 -2.762290 4 Cl pz
73 2.659118 3 C px 72 -2.481412 3 C s
Vector 71 Occ=0.000000D+00 E= 6.474745D-01
MO Center= -3.2D-01, -1.0D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.368865 4 Cl s 10 -14.146780 1 C s
39 13.489888 2 C s 14 -11.388149 1 C s
93 -7.653910 4 Cl s 43 -7.256345 2 C s
46 -6.328157 2 C pz 45 4.600360 2 C py
137 4.309903 6 H s 147 4.309344 7 H s
Vector 72 Occ=0.000000D+00 E= 6.744213D-01
MO Center= -7.8D-03, 3.8D-01, -5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.766565 2 C py 41 -1.739234 2 C py
12 1.659910 1 C py 42 -1.264685 2 C pz
46 1.269162 2 C pz 13 1.207301 1 C pz
16 -0.998073 1 C py 138 0.749532 6 H s
148 -0.746550 7 H s 17 -0.723781 1 C pz
Vector 73 Occ=0.000000D+00 E= 6.834225D-01
MO Center= 4.9D-01, 9.1D-01, -1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.329475 1 C s 44 20.425446 2 C px
109 -15.007158 4 Cl s 43 -14.806163 2 C s
73 -12.474373 3 C px 46 9.289931 2 C pz
10 8.832938 1 C s 45 -6.751679 2 C py
167 6.443000 9 H s 158 -6.399242 8 H s
Vector 74 Occ=0.000000D+00 E= 7.208045D-01
MO Center= -4.1D-01, 4.3D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.032458 1 C s 72 -19.581779 3 C s
44 16.284564 2 C px 68 10.058765 3 C s
109 -7.566493 4 Cl s 15 6.695677 1 C px
10 -6.243199 1 C s 39 -5.512326 2 C s
75 -5.417628 3 C pz 40 -4.793180 2 C px
Vector 75 Occ=0.000000D+00 E= 7.373714D-01
MO Center= 1.2D-01, 4.8D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.738247 2 C s 72 -18.869043 3 C s
39 -16.807778 2 C s 68 12.584085 3 C s
14 -5.431667 1 C s 71 4.537221 3 C pz
75 -4.556307 3 C pz 46 -4.343948 2 C pz
42 4.318086 2 C pz 10 3.941059 1 C s
Vector 76 Occ=0.000000D+00 E= 7.741882D-01
MO Center= -4.4D-01, 3.3D-02, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.958981 3 C s 43 -11.985589 2 C s
39 9.380671 2 C s 44 -7.186550 2 C px
10 -5.753125 1 C s 68 -5.198389 3 C s
69 3.543409 3 C px 109 2.657328 4 Cl s
75 2.603288 3 C pz 14 -2.189438 1 C s
Vector 77 Occ=0.000000D+00 E= 8.091601D-01
MO Center= -2.1D-01, -2.8D-02, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.844154 1 C s 72 -15.771941 3 C s
44 11.440928 2 C px 10 -7.010726 1 C s
68 4.800168 3 C s 15 4.717030 1 C px
40 -3.761776 2 C px 46 -3.656240 2 C pz
75 -3.635861 3 C pz 42 3.405048 2 C pz
Vector 78 Occ=0.000000D+00 E= 8.562100D-01
MO Center= -1.4D+00, 2.0D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.826235 2 C py 154 0.697690 7 H pz
143 0.621446 6 H py 42 0.603408 2 C pz
45 -0.480909 2 C py 83 0.475944 3 C dxy
70 -0.416602 3 C py 133 -0.371814 5 H py
46 -0.348987 2 C pz 84 0.346006 3 C dxz
Vector 79 Occ=0.000000D+00 E= 8.998424D-01
MO Center= 3.6D-01, 6.2D-01, -8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.035328 1 C s 72 -6.390743 3 C s
40 -5.942667 2 C px 68 5.325260 3 C s
44 3.783994 2 C px 69 3.437542 3 C px
93 -3.367573 4 Cl s 71 2.914241 3 C pz
166 -2.360583 9 H s 70 -2.118834 3 C py
Vector 80 Occ=0.000000D+00 E= 9.138729D-01
MO Center= -5.1D-01, 3.4D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.547540 5 H py 107 0.541051 4 Cl py
25 0.527293 1 C dxy 83 -0.513459 3 C dxy
136 0.511465 6 H s 146 -0.511676 7 H s
41 -0.505943 2 C py 137 -0.493572 6 H s
147 0.494894 7 H s 54 -0.399508 2 C dxy
Vector 81 Occ=0.000000D+00 E= 9.381183D-01
MO Center= 1.6D-01, 5.4D-01, -7.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.581764 3 C s 10 11.671486 1 C s
43 -9.070049 2 C s 40 8.132676 2 C px
46 4.900561 2 C pz 93 -4.188477 4 Cl s
44 -3.852424 2 C px 11 3.560062 1 C px
45 -3.563238 2 C py 68 -2.985494 3 C s
Vector 82 Occ=0.000000D+00 E= 9.419210D-01
MO Center= -3.7D-01, 3.7D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.689362 2 C py 70 -1.265780 3 C py
42 1.194954 2 C pz 71 -0.916899 3 C pz
12 -0.802574 1 C py 13 -0.576251 1 C pz
173 0.544741 9 H py 45 -0.484633 2 C py
85 0.468246 3 C dyy 87 -0.467457 3 C dzz
Vector 83 Occ=0.000000D+00 E= 9.503860D-01
MO Center= 2.7D-01, 1.5D-02, -2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.258580 4 Cl s 10 -6.591756 1 C s
14 -6.242305 1 C s 42 -5.963336 2 C pz
68 -5.002745 3 C s 41 4.326731 2 C py
40 -3.941056 2 C px 92 -3.789278 4 Cl s
69 3.697310 3 C px 44 -2.912609 2 C px
Vector 84 Occ=0.000000D+00 E= 1.014713D+00
MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.929819 8 H py 70 0.918800 3 C py
136 -0.819194 6 H s 146 0.819588 7 H s
12 0.767791 1 C py 164 -0.675933 8 H pz
71 0.666535 3 C pz 173 -0.614826 9 H py
13 0.559448 1 C pz 27 -0.542626 1 C dyy
Vector 85 Occ=0.000000D+00 E= 1.029886D+00
MO Center= -2.8D-01, 5.8D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.151598 3 C s 39 8.487013 2 C s
68 -4.739148 3 C s 42 -3.625724 2 C pz
46 -2.989261 2 C pz 43 2.965994 2 C s
10 -2.887677 1 C s 41 2.636302 2 C py
109 2.446846 4 Cl s 69 2.321437 3 C px
Vector 86 Occ=0.000000D+00 E= 1.096633D+00
MO Center= -7.6D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.016363 3 C s 10 -8.106430 1 C s
39 7.188895 2 C s 14 -5.720701 1 C s
43 -4.836501 2 C s 44 -3.999333 2 C px
40 -3.136951 2 C px 35 -2.373270 2 C s
126 -2.213231 5 H s 6 2.177125 1 C s
Vector 87 Occ=0.000000D+00 E= 1.111490D+00
MO Center= -8.6D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.205677 1 C py 136 -1.942508 6 H s
146 1.941922 7 H s 13 1.609515 1 C pz
16 -1.194131 1 C py 41 -1.064659 2 C py
83 -1.024519 3 C dxy 138 0.991709 6 H s
148 -0.990396 7 H s 27 -0.884417 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.119716D+00
MO Center= -1.0D+00, 4.0D-01, -5.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.329100 3 C s 43 -11.456059 2 C s
46 5.392007 2 C pz 39 4.662960 2 C s
45 -3.921750 2 C py 44 -3.788078 2 C px
68 3.771012 3 C s 13 3.020465 1 C pz
42 -2.781310 2 C pz 64 -2.760473 3 C s
Vector 89 Occ=0.000000D+00 E= 1.167305D+00
MO Center= -8.4D-01, 4.8D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.241361 1 C py 13 1.630473 1 C pz
25 1.229061 1 C dxy 83 1.145045 3 C dxy
137 -0.928017 6 H s 147 0.928941 7 H s
26 0.893985 1 C dxz 41 -0.862348 2 C py
84 0.832134 3 C dxz 54 0.820276 2 C dxy
Vector 90 Occ=0.000000D+00 E= 1.183586D+00
MO Center= -6.3D-01, 4.4D-01, -6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.500450 1 C s 43 -13.125306 2 C s
10 7.724643 1 C s 44 7.463148 2 C px
109 -3.976340 4 Cl s 72 3.708870 3 C s
11 2.854277 1 C px 15 2.770879 1 C px
35 -2.445340 2 C s 46 2.339239 2 C pz
Vector 91 Occ=0.000000D+00 E= 1.226433D+00
MO Center= -7.3D-01, 4.2D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.116245 3 C s 39 -5.226814 2 C s
109 -4.074785 4 Cl s 46 3.491493 2 C pz
64 -3.434750 3 C s 72 3.224613 3 C s
82 -2.762020 3 C dxx 45 -2.539249 2 C py
14 2.337333 1 C s 43 -2.285339 2 C s
Vector 92 Occ=0.000000D+00 E= 1.241211D+00
MO Center= -7.3D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.580268 1 C py 54 1.337127 2 C dxy
13 1.150764 1 C pz 25 -0.994698 1 C dxy
55 0.973934 2 C dxz 85 0.974589 3 C dyy
87 -0.967285 3 C dzz 136 -0.922954 6 H s
146 0.924746 7 H s 56 0.757288 2 C dyy
Vector 93 Occ=0.000000D+00 E= 1.260162D+00
MO Center= -1.5D+00, 1.4D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.436451 1 C s 43 -6.292567 2 C s
93 -4.466693 4 Cl s 39 2.794923 2 C s
44 2.590139 2 C px 72 2.584331 3 C s
11 2.440642 1 C px 42 2.357055 2 C pz
35 -2.241019 2 C s 64 1.948652 3 C s
Vector 94 Occ=0.000000D+00 E= 1.274780D+00
MO Center= -4.1D-01, 4.4D-01, -6.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.120567 3 C s 69 -4.247760 3 C px
64 -3.274936 3 C s 42 3.250451 2 C pz
39 -3.224090 2 C s 10 -3.090103 1 C s
93 -2.858622 4 Cl s 14 2.654329 1 C s
44 2.584963 2 C px 41 -2.363423 2 C py
Vector 95 Occ=0.000000D+00 E= 1.316058D+00
MO Center= -1.8D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.869367 3 C s 43 -10.944966 2 C s
10 10.276079 1 C s 40 7.249637 2 C px
68 -6.539651 3 C s 14 5.925169 1 C s
46 5.622103 2 C pz 109 -5.641965 4 Cl s
73 -4.936851 3 C px 11 4.213538 1 C px
Vector 96 Occ=0.000000D+00 E= 1.366600D+00
MO Center= -4.7D-01, 3.2D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.748094 3 C dxy 12 -1.536990 1 C py
137 1.318059 6 H s 147 -1.319883 7 H s
84 1.271065 3 C dxz 13 -1.116864 1 C pz
54 -1.043307 2 C dxy 56 0.926085 2 C dyy
58 -0.923369 2 C dzz 144 -0.814962 6 H pz
Vector 97 Occ=0.000000D+00 E= 1.394621D+00
MO Center= -6.6D-01, 3.7D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.218673 2 C s 43 -17.862483 2 C s
72 13.091788 3 C s 68 -6.311290 3 C s
35 -3.671616 2 C s 56 -3.485243 2 C dyy
58 -3.191208 2 C dzz 46 2.820383 2 C pz
11 -2.686908 1 C px 24 -2.677380 1 C dxx
Vector 98 Occ=0.000000D+00 E= 1.429327D+00
MO Center= -6.9D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.411927 3 C s 43 -8.116965 2 C s
44 -5.958165 2 C px 39 5.667700 2 C s
14 -4.860023 1 C s 109 3.598044 4 Cl s
42 -3.426428 2 C pz 68 -3.146243 3 C s
126 -2.967186 5 H s 69 2.903084 3 C px
Vector 99 Occ=0.000000D+00 E= 1.448424D+00
MO Center= -4.8D-01, 7.2D-01, -9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.779718 2 C s 39 11.758130 2 C s
14 9.016224 1 C s 68 -8.339911 3 C s
72 7.252039 3 C s 44 3.689242 2 C px
71 -3.563764 3 C pz 10 -3.345951 1 C s
157 -3.233655 8 H s 73 -3.127815 3 C px
Vector 100 Occ=0.000000D+00 E= 1.451197D+00
MO Center= -1.5D+00, 3.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.865771 6 H s 146 -2.854176 7 H s
27 2.143744 1 C dyy 29 -2.153030 1 C dzz
12 -2.043384 1 C py 13 -1.489141 1 C pz
28 -1.409062 1 C dyz 138 -1.394829 6 H s
148 1.393120 7 H s 8 -1.216381 1 C py
Vector 101 Occ=0.000000D+00 E= 1.473520D+00
MO Center= -3.8D-01, 7.2D-01, -9.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.754280 1 C s 14 10.714362 1 C s
44 7.648018 2 C px 6 -5.722078 1 C s
68 5.296908 3 C s 27 -4.514694 1 C dyy
43 -4.432764 2 C s 29 -4.364119 1 C dzz
24 -4.289392 1 C dxx 72 -4.303992 3 C s
Vector 102 Occ=0.000000D+00 E= 1.489624D+00
MO Center= -1.2D-01, 8.2D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.852922 1 C s 44 6.830933 2 C px
68 -6.328423 3 C s 43 -4.515746 2 C s
109 -4.120367 4 Cl s 73 -3.845370 3 C px
158 -3.619266 8 H s 167 2.907476 9 H s
126 -2.826263 5 H s 87 2.667710 3 C dzz
Vector 103 Occ=0.000000D+00 E= 1.510616D+00
MO Center= -1.1D+00, 1.9D-01, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.573954 1 C dxy 26 2.603894 1 C dxz
136 2.478952 6 H s 146 -2.478324 7 H s
54 2.074224 2 C dxy 153 -1.721829 7 H py
144 -1.695256 6 H pz 12 -1.663307 1 C py
137 1.541329 6 H s 147 -1.541416 7 H s
Vector 104 Occ=0.000000D+00 E= 1.518410D+00
MO Center= 2.0D-01, 1.0D+00, -1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.325955 3 C s 39 -8.517245 2 C s
14 6.132050 1 C s 72 -4.538105 3 C s
44 3.784625 2 C px 10 3.315318 1 C s
157 -2.601864 8 H s 86 -2.115230 3 C dyz
156 -2.068335 8 H s 75 -1.926964 3 C pz
Vector 105 Occ=0.000000D+00 E= 1.574363D+00
MO Center= -4.2D-01, 5.8D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.603391 3 C s 10 6.664183 1 C s
44 -5.962364 2 C px 14 -4.312540 1 C s
43 -3.707991 2 C s 166 -3.578710 9 H s
69 2.755727 3 C px 156 2.699098 8 H s
167 -2.643491 9 H s 82 2.330710 3 C dxx
Vector 106 Occ=0.000000D+00 E= 1.613412D+00
MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.301978 1 C s 6 5.172753 1 C s
43 -4.792357 2 C s 136 -3.463837 6 H s
146 -3.463131 7 H s 27 3.129790 1 C dyy
29 3.069339 1 C dzz 137 -3.073242 6 H s
147 -3.072787 7 H s 39 2.779422 2 C s
Vector 107 Occ=0.000000D+00 E= 1.696673D+00
MO Center= -6.2D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.676911 1 C s 10 -6.446173 1 C s
44 5.201924 2 C px 43 -5.095322 2 C s
6 4.009250 1 C s 39 3.888367 2 C s
126 -3.871897 5 H s 93 3.588033 4 Cl s
109 -3.485434 4 Cl s 55 3.229125 2 C dxz
Vector 108 Occ=0.000000D+00 E= 1.807030D+00
MO Center= 7.1D-01, -4.6D-01, 6.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.790908 4 Cl s 109 -12.718738 4 Cl s
14 12.349194 1 C s 44 6.563270 2 C px
43 -6.052102 2 C s 46 5.567543 2 C pz
72 5.209787 3 C s 119 -4.877463 4 Cl dxx
124 -4.724772 4 Cl dzz 122 -4.648470 4 Cl dyy
Vector 109 Occ=0.000000D+00 E= 1.852329D+00
MO Center= -2.3D-01, 2.7D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.268012 3 C dxx 166 -5.160482 9 H s
93 5.024984 4 Cl s 55 -4.444005 2 C dxz
10 -4.074650 1 C s 54 3.231337 2 C dxy
57 3.025152 2 C dyz 26 -2.291615 1 C dxz
58 -2.211180 2 C dzz 86 2.153007 3 C dyz
Vector 110 Occ=0.000000D+00 E= 1.983446D+00
MO Center= 2.4D-01, 2.6D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.509363 3 C s 156 -6.227211 8 H s
93 -6.104361 4 Cl s 43 -5.866940 2 C s
53 -5.509936 2 C dxx 6 4.953685 1 C s
82 4.912926 3 C dxx 109 4.658687 4 Cl s
87 4.099103 3 C dzz 166 -4.053507 9 H s
Vector 111 Occ=0.000000D+00 E= 2.300450D+00
MO Center= 5.7D-01, -6.5D-01, 9.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -1.709897 4 Cl py 101 1.562653 4 Cl py
105 -1.243284 4 Cl pz 102 1.136248 4 Cl pz
107 1.017010 4 Cl py 108 0.739499 4 Cl pz
95 -0.610640 4 Cl py 111 -0.529994 4 Cl py
136 0.498857 6 H s 146 -0.498759 7 H s
Vector 112 Occ=0.000000D+00 E= 2.389641D+00
MO Center= 6.8D-01, -6.2D-01, 8.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.382351 4 Cl dxy 115 1.005298 4 Cl dxz
120 -0.895137 4 Cl dxy 121 -0.650971 4 Cl dxz
116 0.379668 4 Cl dyy 118 -0.379566 4 Cl dzz
25 0.319978 1 C dxy 54 0.279998 2 C dxy
122 -0.256046 4 Cl dyy 124 0.255931 4 Cl dzz
Vector 113 Occ=0.000000D+00 E= 2.402126D+00
MO Center= 6.3D-01, -6.4D-01, 8.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.286778 3 C s 14 -7.929123 1 C s
44 -5.680885 2 C px 43 -4.296174 2 C s
46 3.573953 2 C pz 45 -2.598699 2 C py
75 2.304805 3 C pz 15 -2.241573 1 C px
103 -2.080002 4 Cl px 10 1.773647 1 C s
Vector 114 Occ=0.000000D+00 E= 2.433385D+00
MO Center= 6.2D-01, -6.0D-01, 8.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.200034 2 C s 72 -4.144542 3 C s
10 -3.205778 1 C s 39 3.028834 2 C s
14 -2.449662 1 C s 68 -1.675252 3 C s
46 -1.493787 2 C pz 6 1.307681 1 C s
109 1.227855 4 Cl s 45 1.086149 2 C py
Vector 115 Occ=0.000000D+00 E= 2.504852D+00
MO Center= 1.0D-01, -2.9D-01, 4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.791360 4 Cl s 72 3.522755 3 C s
14 3.115807 1 C s 68 2.328174 3 C s
46 2.267305 2 C pz 10 -2.181624 1 C s
40 -2.129656 2 C px 43 -2.056584 2 C s
126 -1.845592 5 H s 45 -1.648644 2 C py
Vector 116 Occ=0.000000D+00 E= 2.520922D+00
MO Center= 6.2D-01, -6.3D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.824129 4 Cl dyy 118 -0.823962 4 Cl dzz
122 -0.723075 4 Cl dyy 124 0.722517 4 Cl dzz
114 -0.669006 4 Cl dxy 120 0.586057 4 Cl dxy
117 -0.534037 4 Cl dyz 115 -0.487272 4 Cl dxz
136 0.480872 6 H s 146 -0.481314 7 H s
Vector 117 Occ=0.000000D+00 E= 2.582018D+00
MO Center= 3.4D-01, -5.5D-01, 7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.107917 2 C s 14 2.776279 1 C s
44 2.775263 2 C px 93 -2.752173 4 Cl s
68 -2.537942 3 C s 72 -2.035026 3 C s
82 1.968687 3 C dxx 166 -1.798353 9 H s
119 1.501416 4 Cl dxx 40 1.404574 2 C px
Vector 118 Occ=0.000000D+00 E= 2.604815D+00
MO Center= -1.1D+00, 2.3D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.154090 6 H s 146 -2.154088 7 H s
12 -1.219006 1 C py 138 -0.917608 6 H s
148 0.917624 7 H s 135 -0.908916 6 H s
145 0.908926 7 H s 13 -0.886330 1 C pz
16 0.888990 1 C py 153 -0.691630 7 H py
Vector 119 Occ=0.000000D+00 E= 2.745570D+00
MO Center= -1.5D-01, -1.2D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.139404 4 Cl s 14 -3.124340 1 C s
43 3.067076 2 C s 126 -3.064504 5 H s
39 -1.811958 2 C s 6 1.697830 1 C s
121 1.530003 4 Cl dxz 57 1.338665 2 C dyz
42 -1.236742 2 C pz 92 -1.234805 4 Cl s
Vector 120 Occ=0.000000D+00 E= 2.806305D+00
MO Center= -3.7D-01, 2.8D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.815710 6 H s 146 -1.815940 7 H s
12 -1.068856 1 C py 37 -1.017960 2 C py
25 0.799046 1 C dxy 33 0.800352 2 C py
41 0.799788 2 C py 13 -0.776813 1 C pz
38 -0.740083 2 C pz 45 -0.666024 2 C py
Vector 121 Occ=0.000000D+00 E= 2.844356D+00
MO Center= -3.0D-01, 7.7D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.847731 3 C s 14 -4.544835 1 C s
156 4.420912 8 H s 43 -3.409839 2 C s
82 -2.982431 3 C dxx 64 -2.835389 3 C s
44 -2.787518 2 C px 10 2.731797 1 C s
46 2.583805 2 C pz 126 -2.493511 5 H s
Vector 122 Occ=0.000000D+00 E= 2.871598D+00
MO Center= 3.0D-02, 5.2D-01, -7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.751464 3 C s 14 6.505576 1 C s
44 4.082057 2 C px 166 -3.045376 9 H s
156 -2.776892 8 H s 109 -2.567784 4 Cl s
43 2.517221 2 C s 68 2.432760 3 C s
39 -2.099611 2 C s 136 2.061191 6 H s
Vector 123 Occ=0.000000D+00 E= 2.908917D+00
MO Center= 3.5D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.098207 3 C py 37 -0.893337 2 C py
62 -0.796705 3 C py 67 0.798393 3 C pz
38 -0.649552 2 C pz 63 -0.579304 3 C pz
33 0.576022 2 C py 83 -0.470339 3 C dxy
34 0.418863 2 C pz 85 -0.365617 3 C dyy
Vector 124 Occ=0.000000D+00 E= 2.964215D+00
MO Center= 2.8D-01, 6.5D-01, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.749865 9 H s 40 3.635944 2 C px
69 -3.510896 3 C px 93 -3.361342 4 Cl s
10 2.972656 1 C s 156 -2.434288 8 H s
42 1.790468 2 C pz 39 -1.668846 2 C s
71 -1.515018 3 C pz 43 1.486232 2 C s
Vector 125 Occ=0.000000D+00 E= 3.026815D+00
MO Center= -7.9D-01, 2.3D-01, -3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.342942 1 C s 43 -3.780290 2 C s
136 3.613292 6 H s 146 3.613430 7 H s
6 -3.451060 1 C s 126 3.403680 5 H s
166 3.283416 9 H s 64 -3.196940 3 C s
156 2.375735 8 H s 93 2.338065 4 Cl s
Vector 126 Occ=0.000000D+00 E= 3.141298D+00
MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.782946 1 C s 40 2.552676 2 C px
93 -2.350176 4 Cl s 14 1.780532 1 C s
68 -1.765211 3 C s 72 -1.614865 3 C s
71 -1.430198 3 C pz 136 -1.425999 6 H s
146 -1.431453 7 H s 11 1.348402 1 C px
Vector 127 Occ=0.000000D+00 E= 3.147688D+00
MO Center= -4.9D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.806853 6 H s 146 -1.803498 7 H s
12 -1.192807 1 C py 25 0.962735 1 C dxy
13 -0.867585 1 C pz 77 0.783204 3 C dxy
8 -0.714288 1 C py 26 0.700190 1 C dxz
78 0.570842 3 C dxz 19 -0.542994 1 C dxy
Vector 128 Occ=0.000000D+00 E= 3.174295D+00
MO Center= -6.7D-01, 3.7D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.501215 2 C s 72 -3.673494 3 C s
39 -2.539657 2 C s 64 2.525542 3 C s
14 -2.293826 1 C s 68 -1.965880 3 C s
46 -1.665749 2 C pz 87 1.614518 3 C dzz
85 1.457913 3 C dyy 55 1.402301 2 C dxz
Vector 129 Occ=0.000000D+00 E= 3.178448D+00
MO Center= -3.6D-01, 4.3D-01, -6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.904317 6 H s 146 -0.905248 7 H s
48 -0.571282 2 C dxy 79 0.550308 3 C dyy
81 -0.550241 3 C dzz 37 0.506017 2 C py
49 -0.415445 2 C dxz 135 -0.375174 6 H s
145 0.375332 7 H s 38 0.367675 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.231373D+00
MO Center= -5.4D-01, 4.7D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.932816 1 C dxy 77 -0.907746 3 C dxy
19 -0.760963 1 C dxy 136 0.703874 6 H s
146 -0.703792 7 H s 26 0.677858 1 C dxz
78 -0.659865 3 C dxz 20 -0.553127 1 C dxz
83 0.502832 3 C dxy 27 0.444103 1 C dyy
Vector 131 Occ=0.000000D+00 E= 3.261870D+00
MO Center= -3.8D-01, 5.6D-01, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.000258 2 C s 68 -3.762421 3 C s
14 -3.503423 1 C s 72 -2.646176 3 C s
126 -2.430139 5 H s 82 2.005889 3 C dxx
64 1.769408 3 C s 57 1.379460 2 C dyz
28 -1.355966 1 C dyz 6 1.344090 1 C s
Vector 132 Occ=0.000000D+00 E= 3.280369D+00
MO Center= -4.9D-01, 5.7D-01, -7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.926054 1 C s 68 2.887486 3 C s
43 -2.591853 2 C s 10 2.510616 1 C s
44 2.171925 2 C px 93 -2.168752 4 Cl s
42 2.025271 2 C pz 40 1.901246 2 C px
69 -1.833916 3 C px 39 -1.766930 2 C s
Vector 133 Occ=0.000000D+00 E= 3.406095D+00
MO Center= -6.5D-02, 5.3D-01, -7.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.300223 1 C s 72 6.671694 3 C s
43 -5.717163 2 C s 40 5.374875 2 C px
109 -3.112735 4 Cl s 14 3.022853 1 C s
46 2.991917 2 C pz 11 2.934779 1 C px
68 -2.467386 3 C s 45 -2.175447 2 C py
Vector 134 Occ=0.000000D+00 E= 3.467359D+00
MO Center= -8.3D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.010222 1 C dxy 8 0.990524 1 C py
26 -0.734656 1 C dxz 9 0.720190 1 C pz
48 -0.694411 2 C dxy 19 0.584298 1 C dxy
144 0.585505 6 H pz 153 0.579159 7 H py
136 -0.566204 6 H s 146 0.566352 7 H s
Vector 135 Occ=0.000000D+00 E= 3.506383D+00
MO Center= -4.9D-01, 3.8D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.185088 3 C s 68 -3.775002 3 C s
44 -2.969621 2 C px 10 2.748342 1 C s
6 -2.677585 1 C s 43 -2.565046 2 C s
136 2.227828 6 H s 146 2.227762 7 H s
14 -2.172362 1 C s 11 2.033420 1 C px
Vector 136 Occ=0.000000D+00 E= 3.510355D+00
MO Center= -6.0D-01, 5.8D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.114153 1 C s 43 -3.373941 2 C s
72 3.356303 3 C s 40 2.720309 2 C px
166 2.539295 9 H s 14 2.445181 1 C s
11 2.137867 1 C px 64 -1.941773 3 C s
68 -1.941539 3 C s 6 -1.926770 1 C s
Vector 137 Occ=0.000000D+00 E= 3.564364D+00
MO Center= -7.2D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.597513 2 C dxy 12 1.432742 1 C py
25 1.261461 1 C dxy 55 1.161400 2 C dxz
13 1.041521 1 C pz 136 -0.973932 6 H s
146 0.973350 7 H s 26 0.917300 1 C dxz
48 -0.903224 2 C dxy 19 -0.767407 1 C dxy
Vector 138 Occ=0.000000D+00 E= 3.576192D+00
MO Center= -8.5D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.336347 1 C s 72 -3.259255 3 C s
156 -3.188057 8 H s 126 3.108865 5 H s
64 2.862950 3 C s 44 2.536557 2 C px
9 2.000868 1 C pz 43 1.984581 2 C s
109 -1.963270 4 Cl s 10 1.948281 1 C s
Vector 139 Occ=0.000000D+00 E= 3.615562D+00
MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.914888 2 C s 68 -4.438821 3 C s
43 -4.174616 2 C s 42 -2.968704 2 C pz
72 2.956369 3 C s 53 2.590648 2 C dxx
6 -2.496310 1 C s 10 -2.441780 1 C s
24 -2.184666 1 C dxx 41 2.158346 2 C py
Vector 140 Occ=0.000000D+00 E= 3.624668D+00
MO Center= -1.4D+00, 2.2D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.214560 6 H s 146 -3.215145 7 H s
8 -2.613182 1 C py 12 -1.931350 1 C py
9 -1.900081 1 C pz 13 -1.404374 1 C pz
153 -1.362298 7 H py 27 1.337978 1 C dyy
29 -1.337648 1 C dzz 144 -1.313246 6 H pz
Vector 141 Occ=0.000000D+00 E= 3.674536D+00
MO Center= -4.6D-01, 5.1D-01, -7.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -4.759504 8 H s 64 4.525691 3 C s
43 3.285434 2 C s 72 -3.135490 3 C s
166 -2.970255 9 H s 82 2.721621 3 C dxx
87 2.551539 3 C dzz 86 -2.349788 3 C dyz
126 -2.192142 5 H s 53 -2.139385 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.688253D+00
MO Center= 2.9D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.989676 2 C dxy 48 -0.763874 2 C dxy
56 0.741118 2 C dyy 58 -0.740729 2 C dzz
55 0.719187 2 C dxz 70 -0.665678 3 C py
50 -0.627251 2 C dyy 52 0.627243 2 C dzz
49 -0.555336 2 C dxz 25 0.552466 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.790259D+00
MO Center= -2.1D-01, 4.5D-01, -6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.309275 1 C s 43 -3.104438 2 C s
84 -2.751066 3 C dxz 156 2.708670 8 H s
83 2.000308 3 C dxy 72 1.812907 3 C s
67 1.770803 3 C pz 6 -1.633571 1 C s
55 1.546502 2 C dxz 109 -1.478988 4 Cl s
Vector 144 Occ=0.000000D+00 E= 3.818178D+00
MO Center= -1.9D+00, 2.0D-01, -2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.721468 7 H pz 140 0.667063 6 H py
130 -0.586415 5 H py 154 -0.532429 7 H pz
143 -0.496945 6 H py 133 0.447454 5 H py
131 -0.426440 5 H pz 134 0.325390 5 H pz
141 -0.282155 6 H pz 144 0.193278 6 H pz
Vector 145 Occ=0.000000D+00 E= 3.822963D+00
MO Center= -5.5D-01, 4.9D-01, -6.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.607472 1 C s 44 4.848670 2 C px
72 -3.490816 3 C s 28 -2.291121 1 C dyz
68 2.056168 3 C s 40 -1.967923 2 C px
6 -1.935753 1 C s 75 -1.840727 3 C pz
158 -1.760904 8 H s 57 1.682569 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.890132D+00
MO Center= -6.5D-03, 7.1D-01, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.028410 2 C s 166 -3.852645 9 H s
72 -3.588220 3 C s 82 3.247547 3 C dxx
65 2.294906 3 C px 39 -1.839048 2 C s
55 -1.805883 2 C dxz 14 -1.694406 1 C s
40 1.583702 2 C px 64 1.426535 3 C s
Vector 147 Occ=0.000000D+00 E= 3.959250D+00
MO Center= -1.3D+00, 3.7D-01, -5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.683743 1 C dxy 139 0.635294 6 H px
149 -0.635289 7 H px 8 -0.554605 1 C py
160 0.513869 8 H py 26 0.497179 1 C dxz
19 -0.476269 1 C dxy 136 0.459128 6 H s
146 -0.459108 7 H s 142 -0.438533 6 H px
Vector 148 Occ=0.000000D+00 E= 3.980005D+00
MO Center= 8.2D-01, 8.8D-01, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.792227 9 H py 173 -0.634497 9 H py
171 0.575798 9 H pz 174 -0.461166 9 H pz
160 0.456107 8 H py 77 -0.418556 3 C dxy
83 0.408651 3 C dxy 70 0.379382 3 C py
163 -0.374235 8 H py 161 0.331731 8 H pz
Vector 149 Occ=0.000000D+00 E= 4.014072D+00
MO Center= 1.9D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.692309 3 C dxy 83 -0.685131 3 C dxy
160 0.623533 8 H py 163 -0.564309 8 H py
78 0.503379 3 C dxz 84 -0.498263 3 C dxz
170 -0.487373 9 H py 173 0.456790 9 H py
161 0.453288 8 H pz 164 -0.410281 8 H pz
Vector 150 Occ=0.000000D+00 E= 4.022456D+00
MO Center= -1.6D-01, 6.7D-01, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.549466 3 C s 14 -2.776894 1 C s
39 1.974463 2 C s 46 1.763117 2 C pz
44 -1.371222 2 C px 45 -1.282054 2 C py
109 -1.119953 4 Cl s 43 -1.078864 2 C s
68 -1.046462 3 C s 53 -1.009913 2 C dxx
Vector 151 Occ=0.000000D+00 E= 4.056498D+00
MO Center= -1.2D+00, 3.6D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.598545 1 C s 39 -3.064633 2 C s
68 2.310743 3 C s 156 -1.473217 8 H s
40 -1.375060 2 C px 126 -1.374697 5 H s
11 -1.317801 1 C px 7 -1.224451 1 C px
137 -1.153141 6 H s 147 -1.153106 7 H s
Vector 152 Occ=0.000000D+00 E= 4.120596D+00
MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772169 1 C py 130 0.774977 5 H py
133 -0.767679 5 H py 13 0.561623 1 C pz
131 0.563519 5 H pz 134 -0.558285 5 H pz
8 -0.515391 1 C py 27 0.499462 1 C dyy
29 -0.499566 1 C dzz 19 0.485253 1 C dxy
Vector 153 Occ=0.000000D+00 E= 4.150812D+00
MO Center= -1.6D+00, 8.2D-02, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.695517 3 C s 39 -1.536993 2 C s
14 1.218771 1 C s 55 1.193348 2 C dxz
28 1.183079 1 C dyz 82 -1.154471 3 C dxx
71 0.989633 3 C pz 42 0.908495 2 C pz
166 0.898574 9 H s 13 -0.888832 1 C pz
Vector 154 Occ=0.000000D+00 E= 4.163803D+00
MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.874631 2 C s 68 -3.028347 3 C s
55 2.073276 2 C dxz 54 -1.507540 2 C dxy
166 1.504099 9 H s 82 -1.458845 3 C dxx
72 -1.339872 3 C s 69 1.237221 3 C px
57 -1.212840 2 C dyz 14 1.140752 1 C s
Vector 155 Occ=0.000000D+00 E= 4.187613D+00
MO Center= -6.1D-01, 6.7D-01, -9.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.525213 3 C s 39 -2.834434 2 C s
64 -2.735198 3 C s 82 -2.636064 3 C dxx
166 2.068377 9 H s 57 -2.041509 2 C dyz
14 -1.732059 1 C s 43 1.599646 2 C s
58 1.520403 2 C dzz 126 1.384354 5 H s
Vector 156 Occ=0.000000D+00 E= 4.267848D+00
MO Center= -1.3D+00, 2.6D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.383434 2 C s 10 3.235868 1 C s
93 -2.530603 4 Cl s 68 2.025644 3 C s
166 -1.984978 9 H s 82 1.678232 3 C dxx
11 1.560986 1 C px 42 1.443540 2 C pz
57 1.401464 2 C dyz 72 1.361267 3 C s
Vector 157 Occ=0.000000D+00 E= 4.480994D+00
MO Center= -2.8D-01, 5.2D-01, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.733058 2 C s 14 4.626893 1 C s
72 4.526704 3 C s 109 -3.603561 4 Cl s
68 -3.343064 3 C s 39 3.089193 2 C s
93 2.780692 4 Cl s 46 2.520597 2 C pz
156 2.043201 8 H s 45 -1.832785 2 C py
Vector 158 Occ=0.000000D+00 E= 4.585172D+00
MO Center= 6.3D-01, -3.4D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.167635 4 Cl s 92 6.298546 4 Cl s
14 5.900392 1 C s 109 -5.751381 4 Cl s
119 -3.999124 4 Cl dxx 122 -3.888650 4 Cl dyy
124 -3.864187 4 Cl dzz 91 -3.428500 4 Cl s
44 2.988704 2 C px 116 -2.949544 4 Cl dyy
Vector 159 Occ=0.000000D+00 E= 4.773697D+00
MO Center= -5.9D-01, 4.1D-01, -5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.221838 4 Cl s 14 -2.914639 1 C s
109 -2.639373 4 Cl s 43 2.598328 2 C s
6 -2.502104 1 C s 53 2.483548 2 C dxx
64 -2.317358 3 C s 82 -2.291011 3 C dxx
166 2.298806 9 H s 156 2.250096 8 H s
Vector 160 Occ=0.000000D+00 E= 5.071922D+00
MO Center= 5.3D-01, 8.9D-01, -1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.042397 1 C s 44 3.247416 2 C px
72 -2.258805 3 C s 109 -2.268855 4 Cl s
73 -1.642834 3 C px 65 1.385027 3 C px
167 1.359023 9 H s 93 1.326576 4 Cl s
75 -1.191791 3 C pz 157 -1.095840 8 H s
Vector 161 Occ=0.000000D+00 E= 5.075679D+00
MO Center= -1.8D+00, 1.0D-02, -1.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.163326 1 C py 136 -0.871838 6 H s
146 0.871772 7 H s 150 0.859714 7 H py
9 0.846158 1 C pz 141 0.798343 6 H pz
19 -0.738139 1 C dxy 21 -0.598234 1 C dyy
23 0.598257 1 C dzz 20 -0.536904 1 C dxz
Vector 162 Occ=0.000000D+00 E= 5.107631D+00
MO Center= -1.9D-02, 7.4D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.667023 2 C s 14 -3.034745 1 C s
44 -2.085208 2 C px 36 2.006109 2 C px
67 -1.979926 3 C pz 39 -1.893869 2 C s
35 1.696676 2 C s 72 -1.539663 3 C s
38 -1.511197 2 C pz 66 1.439641 3 C py
Vector 163 Occ=0.000000D+00 E= 5.215840D+00
MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.720768 2 C s 14 -1.852638 1 C s
55 -1.842623 2 C dxz 57 1.534794 2 C dyz
82 1.507205 3 C dxx 126 -1.403462 5 H s
9 -1.344874 1 C pz 44 -1.347996 2 C px
54 1.339788 2 C dxy 39 -1.291790 2 C s
Vector 164 Occ=0.000000D+00 E= 8.660687D+00
MO Center= 1.7D-01, 5.4D-01, -7.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.857548 2 C s 39 -5.158647 2 C s
64 -5.065080 3 C s 35 -4.786841 2 C s
72 -3.438986 3 C s 14 -3.331423 1 C s
68 -2.997458 3 C s 47 2.388388 2 C dxx
50 2.376365 2 C dyy 52 2.366743 2 C dzz
Vector 165 Occ=0.000000D+00 E= 8.853060D+00
MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.405244 1 C s 6 6.463053 1 C s
14 3.609752 1 C s 21 -3.108075 1 C dyy
23 -3.104320 1 C dzz 18 -3.068518 1 C dxx
43 -2.903553 2 C s 29 -2.473161 1 C dzz
27 -2.432726 1 C dyy 24 -2.390346 1 C dxx
Vector 166 Occ=0.000000D+00 E= 8.968765D+00
MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.428134 2 C s 68 -6.154521 3 C s
64 -4.467288 3 C s 35 4.062538 2 C s
43 -3.208513 2 C s 72 3.047216 3 C s
10 -2.752103 1 C s 79 2.296430 3 C dyy
81 2.296732 3 C dzz 76 2.278282 3 C dxx
Vector 167 Occ=0.000000D+00 E= 1.439377D+01
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.274211 4 Cl s 92 4.877102 4 Cl s
90 -3.143901 4 Cl s 109 -3.088361 4 Cl s
113 -2.629154 4 Cl dxx 116 -2.632380 4 Cl dyy
118 -2.632925 4 Cl dzz 14 2.283933 1 C s
119 -2.087034 4 Cl dxx 122 -2.072610 4 Cl dyy
Vector 168 Occ=0.000000D+00 E= 2.595806D+01
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.789276 4 Cl py 95 2.764662 4 Cl py
99 2.028158 4 Cl pz 96 2.010261 4 Cl pz
101 -1.973028 4 Cl py 102 -1.434642 4 Cl pz
104 1.049688 4 Cl py 105 0.763258 4 Cl pz
107 -0.509277 4 Cl py 108 -0.370309 4 Cl pz
Vector 169 Occ=0.000000D+00 E= 2.624813D+01
MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.996406 3 C s 97 -3.095919 4 Cl px
94 -3.076810 4 Cl px 14 -2.921622 1 C s
43 -2.584628 2 C s 44 -2.378987 2 C px
100 2.240170 4 Cl px 46 1.804673 2 C pz
45 -1.312219 2 C py 103 -1.292697 4 Cl px
Vector 170 Occ=0.000000D+00 E= 2.746771D+01
MO Center= 6.4D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.592262 4 Cl pz 99 2.578894 4 Cl pz
10 2.390539 1 C s 102 -2.068353 4 Cl pz
43 -1.888411 2 C s 95 -1.884897 4 Cl py
98 -1.875178 4 Cl py 105 1.694205 4 Cl pz
94 1.632770 4 Cl px 97 1.624552 4 Cl px
Vector 171 Occ=0.000000D+00 E= 3.478264D+01
MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.365131 2 C s 64 -5.364041 3 C s
39 -4.850007 2 C s 68 -4.767956 3 C s
14 -4.076960 1 C s 60 3.338328 3 C s
35 -3.195112 2 C s 72 -2.819203 3 C s
31 2.724274 2 C s 6 -2.095231 1 C s
Vector 172 Occ=0.000000D+00 E= 3.551816D+01
MO Center= -1.5D+00, 2.4D-01, -3.3D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.881740 1 C s 6 5.731402 1 C s
2 -4.398597 1 C s 14 3.018110 1 C s
29 -2.731837 1 C dzz 21 -2.695463 1 C dyy
23 -2.687390 1 C dzz 18 -2.648316 1 C dxx
24 -2.653227 1 C dxx 27 -2.642644 1 C dyy
Vector 173 Occ=0.000000D+00 E= 3.580760D+01
MO Center= 1.4D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.637601 2 C s 68 -6.812047 3 C s
43 -5.559748 2 C s 72 4.461135 3 C s
35 4.335223 2 C s 31 -3.600476 2 C s
64 -3.127606 3 C s 60 2.833589 3 C s
53 -2.519484 2 C dxx 56 -2.475878 2 C dyy
Vector 174 Occ=0.000000D+00 E= 2.213772D+02
MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.979050 4 Cl s 90 -1.766028 4 Cl s
88 -1.555287 4 Cl s 93 1.188015 4 Cl s
92 1.091579 4 Cl s 91 0.776988 4 Cl s
109 -0.712575 4 Cl s 113 -0.622721 4 Cl dxx
116 -0.623294 4 Cl dyy 118 -0.623393 4 Cl dzz
center of mass
--------------
x = 0.12044058 y = -0.08848207 z = 0.12168776
moments of inertia (a.u.)
------------------
314.262486864759 44.819050555464 -61.638718544279
44.819050555464 438.722760435613 144.181191026513
-61.638718544279 144.181191026513 345.270587912256
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.542180 -0.271090 -0.271090 0.000000
1 0 1 0 0.419704 0.209852 0.209852 -0.000000
1 0 0 1 -0.577536 -0.288768 -0.288768 0.000000
2 2 0 0 -21.715106 -82.600596 -82.600596 143.486085
2 1 1 0 0.151623 10.718139 10.718139 -21.284656
2 1 0 1 -0.205729 -14.739032 -14.739032 29.272334
2 0 2 0 -24.000361 -43.489229 -43.489229 62.978098
2 0 1 1 -1.203111 38.905985 38.905985 -79.015081
2 0 0 2 -23.213798 -68.703074 -68.703074 114.192350
Task times cpu: 7.6s wall: 7.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-190034.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 20 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.36752025900894159
Task times cpu: 1.1s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-190034.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.23322306135446527
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 80120 29399096
maximum total K-bytes 81 29400
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 10.2s wall: 10.2s
SLURM_JOB_ID: 271337
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
271337 eric.bylaska bsc120c 1 613 20.433
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME