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=80978 datafilename=mo_orbital_nwchemarrows-2025-5-16-0-38-189910.out-134891-2025-5-17-13:37:42
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189910/nwchemarrows-2025-5-16-0-38-189910.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189910
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189910
######################### START NWCHEM INPUT DECK - NWJOB 189910 ########################
#
# NWChemJobId: 6825c32b32913d129f733fe9
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu May 15 03:34:10 2025
# - adding tag homolumoresubmitjob:80978:homolumoresubmitjob osmiles:CC(Cl)(C)C:osmiles to input deck.
#
# - pubchem_synonyms = ['2-Chloro-2-methylpropane', '507-20-0', 'tert-Butyl chloride', 'Propane, 2-chloro-2-methyl-', 'Trimethylchloromethane', 'tert-Butylchloride', 'Chlorotrimethylmethane', '2-Chloroisobutane', 't-Butylchloride', '2-Methyl-2-chloroprop
#
# - queue_number = 189910
# - mformula = C4Cl1H9
# - name = /srv/arrows/Projects/Work/homolumo-80978.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = CC(Cl)(C)C
# - csmiles = CC(Cl)(C)C
# - InChI = InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3
# - InChIKey = NBRKLOOSMBRFMH-UHFFFAOYSA-N
# - pubchem_cid = 10486
# - pubchem_smiles = CC(C)(C)Cl
# - pubchem_iupac = 2-chloro-2-methylpropane
# - pubchem_synonym0 = 2-Chloro-2-methylpropane
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = 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
#
#
#
#
# Cl H
# H
#
#
#
# \ | |
# \ | | H
# \ | |
# \ | | __
# | / | _/
# \ | | __/
# \ | | _/
# \ | | _/
# \______________________________________\/
# __/| | \
# __/ | | \
# __/ | | \
# __/ | | |
# | | \
# H | | \
# | | \
# | | \
# | |
# |
# | H
# |
# H _______________ H
# _/ \
# _/ \
# _/ \
# _/ |
# __/ \
# \
# H \
# \
#
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:80978:homolumoresubmitjob osmiles:CC(Cl)(C)C:osmiles
echo
start dft-b3lyp-189910
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -1.646594 -0.220342 0.179646
C -0.124994 -0.273946 0.223454
Cl 0.497888 1.091361 -0.890133
C 0.414848 0.012825 1.618586
C 0.414821 -1.583007 -0.337867
H -2.016533 0.738842 0.537435
H -2.053339 -1.006125 0.820613
H -2.016422 -0.378223 -0.831883
H 0.060489 0.973770 1.987239
H 1.503327 0.019993 1.624970
H 0.072411 -0.765639 2.304506
H 0.060362 -1.751125 -1.353228
H 0.072349 -2.411217 0.287031
H 1.503298 -1.588010 -0.346217
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 b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 2.096000 1.750000 2.096000 2.096000 1.172000 1.172000 1.172000 1.172000 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-b3lyp-189910.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
25
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-189910.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
26
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 189910 ########################
================================================================================
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-pg0-2
program = /opt/nwchem/bin/nwchem
date = Sat May 17 19:56:25 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-189910/nwchemarrows-2025-5-16-0-38-189910.nw
prefix = dft-b3lyp-189910.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189910/dft-b3lyp-189910.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847638 doubles = 738.9 Mbytes
stack = 96847639 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036788 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189910
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189910
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C4Cl1H9 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 -1.64656448 -0.22031366 0.17962362
2 C 6.0000 -0.12496448 -0.27391766 0.22343162
3 Cl 17.0000 0.49791752 1.09138934 -0.89015538
4 C 6.0000 0.41487752 0.01285334 1.61856362
5 C 6.0000 0.41485052 -1.58297866 -0.33788938
6 H 1.0000 -2.01650348 0.73887034 0.53741262
7 H 1.0000 -2.05330948 -1.00609666 0.82059062
8 H 1.0000 -2.01639248 -0.37819466 -0.83190538
9 H 1.0000 0.06051852 0.97379834 1.98721662
10 H 1.0000 1.50335652 0.02002134 1.62494762
11 H 1.0000 0.07244052 -0.76561066 2.30448362
12 H 1.0000 0.06039152 -1.75109666 -1.35325038
13 H 1.0000 0.07237852 -2.41118866 0.28700862
14 H 1.0000 1.50332752 -1.58798166 -0.34623938
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 239.7613288284
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
14
geometry
C -1.64656448 -0.22031366 0.17962362
C -0.12496448 -0.27391766 0.22343162
Cl 0.49791752 1.09138934 -0.89015538
C 0.41487752 0.01285334 1.61856362
C 0.41485052 -1.58297866 -0.33788938
H -2.01650348 0.73887034 0.53741262
H -2.05330948 -1.00609666 0.82059062
H -2.01639248 -0.37819466 -0.83190538
H 0.06051852 0.97379834 1.98721662
H 1.50335652 0.02002134 1.62494762
H 0.07244052 -0.76561066 2.30448362
H 0.06039152 -1.75109666 -1.35325038
H 0.07237852 -2.41118866 0.28700862
H 1.50332752 -1.58798166 -0.34623938
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.87838 | 1.52317
3 Cl | 2 C | 3.53137 | 1.86872
4 C | 2 C | 2.87838 | 1.52317
5 C | 2 C | 2.87842 | 1.52319
6 H | 1 C | 2.05703 | 1.08853
7 H | 1 C | 2.06468 | 1.09258
8 H | 1 C | 2.05702 | 1.08853
9 H | 4 C | 2.05702 | 1.08853
10 H | 4 C | 2.05701 | 1.08852
11 H | 4 C | 2.06470 | 1.09259
12 H | 5 C | 2.05699 | 1.08851
13 H | 5 C | 2.06466 | 1.09257
14 H | 5 C | 2.05701 | 1.08852
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 H | 111.17
2 C | 1 C | 7 H | 109.25
2 C | 1 C | 8 H | 111.16
6 H | 1 C | 7 H | 108.32
6 H | 1 C | 8 H | 108.53
7 H | 1 C | 8 H | 108.32
1 C | 2 C | 3 Cl | 106.87
1 C | 2 C | 4 C | 111.95
1 C | 2 C | 5 C | 111.94
3 Cl | 2 C | 4 C | 106.87
3 Cl | 2 C | 5 C | 106.87
4 C | 2 C | 5 C | 111.95
2 C | 4 C | 9 H | 111.16
2 C | 4 C | 10 H | 111.16
2 C | 4 C | 11 H | 109.26
9 H | 4 C | 10 H | 108.53
9 H | 4 C | 11 H | 108.32
10 H | 4 C | 11 H | 108.33
2 C | 5 C | 12 H | 111.17
2 C | 5 C | 13 H | 109.25
2 C | 5 C | 14 H | 111.17
12 H | 5 C | 13 H | 108.32
12 H | 5 C | 14 H | 108.53
13 H | 5 C | 14 H | 108.32
------------------------------------------------------------------------------
number of included internuclear angles: 24
==============================================================================
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=b3lyp formula=C4Cl1H9 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 -3.11155569 -0.41633245 0.33943942 2.096
2 -0.23614863 -0.51762932 0.42222454 2.096
3 0.94092768 2.06242680 -1.68214976 1.750
4 0.78400483 0.02428929 3.05864174 2.096
5 0.78395381 -2.99139591 -0.63851834 2.096
6 -3.81063903 1.39626248 1.01556259 1.172
7 -3.88019229 -1.90124701 1.55069142 1.172
8 -3.81042927 -0.71468428 -1.57207322 1.172
9 0.11436342 1.84021203 3.75529489 1.172
10 2.84093189 0.03783485 3.07070575 1.172
11 0.13689273 -1.44679436 4.35484259 1.172
12 0.11412342 -3.30909287 -2.55727241 1.172
13 0.13677557 -4.55648587 0.54236765 1.172
14 2.84087708 -3.00085021 -0.65429755 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 72, 0 ) 0
2 ( 7, 0 ) 0
3 ( 78, 0 ) 0
4 ( 70, 0 ) 0
5 ( 69, 0 ) 0
6 ( 30, 0 ) 0
7 ( 33, 0 ) 0
8 ( 30, 0 ) 0
9 ( 30, 0 ) 0
10 ( 32, 0 ) 0
11 ( 32, 0 ) 0
12 ( 29, 0 ) 0
13 ( 31, 0 ) 0
14 ( 32, 0 ) 0
number of -cosmo- surface points = 575
molecular surface = 126.971 angstrom**2
molecular volume = 79.268 angstrom**3
G(cav/disp) = 1.495 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 2.096
3 17.000 1.750
4 6.000 2.096
5 6.000 2.096
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 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 : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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: -614.65288273
Non-variational initial energy
------------------------------
Total energy = -617.788039
1-e energy = -1317.275582
2-e energy = 459.726215
HOMO = -0.387311
LUMO = 0.021998
Time after variat. SCF: 3.0
Time prior to 1st pass: 3.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96838062
Stack Space remaining (MW): 96.85 96845996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -618.0710967597 -8.58D+02 5.30D-03 1.46D+00 3.7
d= 0,ls=0.0,diis 2 -618.0902361873 -1.91D-02 4.61D-03 4.99D-01 4.4
d= 0,ls=0.0,diis 3 -618.1071591216 -1.69D-02 2.31D-03 3.22D-01 4.8
d= 0,ls=0.0,diis 4 -618.1470661679 -3.99D-02 4.18D-04 3.53D-03 5.2
d= 0,ls=0.0,diis 5 -618.1474687416 -4.03D-04 1.08D-04 3.57D-04 5.6
Resetting Diis
d= 0,ls=0.0,diis 6 -618.1475102836 -4.15D-05 3.06D-05 7.16D-06 6.1
d= 0,ls=0.0,diis 7 -618.1475111317 -8.48D-07 1.07D-05 7.45D-07 6.6
d= 0,ls=0.0,diis 8 -618.1475111059 2.57D-08 4.30D-06 9.88D-07 7.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96835726
Stack Space remaining (MW): 96.85 96845996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -618.1526638840 -5.15D-03 1.46D-03 2.62D-03 7.7
d= 0,ls=0.0,diis 2 -618.1535777503 -9.14D-04 1.85D-04 1.13D-03 8.3
d= 0,ls=0.0,diis 3 -618.1537010716 -1.23D-04 8.68D-05 2.84D-04 8.9
d= 0,ls=0.0,diis 4 -618.1537304839 -2.94D-05 2.96D-05 3.60D-05 9.5
d= 0,ls=0.0,diis 5 -618.1537346139 -4.13D-06 1.04D-05 3.90D-06 10.1
d= 0,ls=0.0,diis 6 -618.1537351008 -4.87D-07 5.97D-06 8.69D-08 10.7
Total DFT energy = -618.153735100751
One electron energy = -1323.120019009795
Coulomb energy = 518.225795327840
Exchange-Corr. energy = -53.362045928907
Nuclear repulsion energy = 239.761328828359
COSMO energy = 0.341205681752
Numeric. integr. density = 49.999997466594
Total iterative time = 7.7s
COSMO solvation results
-----------------------
gas phase energy = -618.147511105921
sol phase energy = -618.153735100751
(electrostatic) solvation energy = 0.006223994830 ( 3.91 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015413D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653933 3 Cl s 59 0.411633 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.025464D+01
MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565383 2 C s 31 0.453122 2 C s
39 0.109460 2 C s 43 -0.076628 2 C s
56 -0.027713 2 C dyy 58 -0.027332 2 C dzz
53 -0.026812 2 C dxx
Vector 3 Occ=2.000000D+00 E=-1.017196D+01
MO Center= -1.6D+00, -2.2D-01, 1.9D-01, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563240 1 C s 2 0.451393 1 C s
10 0.059911 1 C s 96 -0.040008 4 C s
6 0.032860 1 C s 97 -0.032061 4 C s
Vector 4 Occ=2.000000D+00 E=-1.017192D+01
MO Center= 4.1D-01, -1.5D-02, 1.6D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.559284 4 C s 97 0.448223 4 C s
125 -0.072714 5 C s 105 0.059219 4 C s
126 -0.058272 5 C s 1 0.036604 1 C s
101 0.032697 4 C s 2 0.029337 1 C s
Vector 5 Occ=2.000000D+00 E=-1.017190D+01
MO Center= 4.1D-01, -1.6D+00, -3.1D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.559958 5 C s 126 0.448764 5 C s
96 0.070899 4 C s 134 0.057961 5 C s
97 0.056823 4 C s 130 0.033068 5 C s
1 0.029101 1 C s
Vector 6 Occ=2.000000D+00 E=-9.456366D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612224 3 Cl s 61 0.500710 3 Cl s
60 -0.327272 3 Cl s 59 -0.121770 3 Cl s
Vector 7 Occ=2.000000D+00 E=-7.219769D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901138 3 Cl py 67 -0.735129 3 Cl pz
65 0.411222 3 Cl px 69 0.243680 3 Cl py
70 -0.198789 3 Cl pz 68 0.111200 3 Cl px
72 0.038626 3 Cl py 73 -0.031510 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.211482D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.135597 3 Cl px 66 -0.480410 3 Cl py
68 0.306978 3 Cl px 69 -0.129866 3 Cl py
71 0.048058 3 Cl px 67 0.046342 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.211478D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.989759 3 Cl pz 66 0.692221 3 Cl py
70 0.267554 3 Cl pz 65 0.252451 3 Cl px
69 0.187123 3 Cl py 68 0.068243 3 Cl px
73 0.041886 3 Cl pz 72 0.029294 3 Cl py
Vector 10 Occ=2.000000D+00 E=-8.737100D-01
MO Center= 9.3D-02, 2.0D-01, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.440888 3 Cl s 35 0.323051 2 C s
62 -0.250820 3 Cl s 64 0.182464 3 Cl s
43 -0.163321 2 C s 61 -0.139490 3 Cl s
80 0.133877 3 Cl s 6 0.129885 1 C s
101 0.129947 4 C s 130 0.129837 5 C s
Vector 11 Occ=2.000000D+00 E=-7.749293D-01
MO Center= 1.0D-01, 2.3D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.525849 3 Cl s 62 -0.295962 3 Cl s
64 0.237231 3 Cl s 43 0.209008 2 C s
61 -0.164149 3 Cl s 6 -0.163295 1 C s
101 -0.163128 4 C s 130 -0.163148 5 C s
35 -0.159667 2 C s 39 -0.119007 2 C s
Vector 12 Occ=2.000000D+00 E=-7.046521D-01
MO Center= -8.6D-01, -3.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368461 1 C s 101 -0.215390 4 C s
130 -0.153185 5 C s 2 -0.133851 1 C s
10 0.132349 1 C s 36 -0.110022 2 C px
1 -0.089416 1 C s 175 0.083428 8 H s
155 0.080754 6 H s 97 0.078224 4 C s
Vector 13 Occ=2.000000D+00 E=-7.046240D-01
MO Center= 3.4D-01, -8.1D-01, 5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.337110 5 C s 101 -0.301198 4 C s
126 -0.122440 5 C s 134 0.120790 5 C s
97 0.109411 4 C s 105 -0.108080 4 C s
38 -0.088044 2 C pz 125 -0.081794 5 C s
215 0.080813 12 H s 37 -0.076710 2 C py
Vector 14 Occ=2.000000D+00 E=-5.578940D-01
MO Center= -1.5D-01, -3.3D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.417197 2 C s 35 -0.362754 2 C s
63 0.155166 3 Cl s 6 0.132132 1 C s
101 0.132237 4 C s 130 0.132215 5 C s
64 0.127699 3 Cl s 7 -0.114550 1 C px
31 0.112990 2 C s 80 -0.111182 3 Cl s
Vector 15 Occ=2.000000D+00 E=-4.754752D-01
MO Center= -1.2D-01, -2.6D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.171911 3 Cl s 75 0.146727 3 Cl py
37 -0.121491 2 C py 76 -0.119704 3 Cl pz
103 -0.114353 4 C py 63 0.112816 3 Cl s
133 0.112427 5 C pz 8 -0.100814 1 C py
38 0.099054 2 C pz 66 -0.096381 3 Cl py
Vector 16 Occ=2.000000D+00 E=-4.585944D-01
MO Center= -1.7D-01, -5.6D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.143500 5 C px 104 -0.139093 4 C pz
36 0.134215 2 C px 105 -0.127943 4 C s
235 0.119138 14 H s 10 0.111914 1 C s
38 0.111500 2 C pz 7 -0.110321 1 C px
215 -0.109471 12 H s 127 0.102863 5 C px
Vector 17 Occ=2.000000D+00 E=-4.585855D-01
MO Center= -2.5D-01, -3.6D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.141991 4 C px 134 -0.138117 5 C s
132 0.135038 5 C py 195 0.122586 10 H s
175 0.117999 8 H s 37 -0.117066 2 C py
98 0.101531 4 C px 8 -0.100823 1 C py
36 0.099196 2 C px 9 -0.096806 1 C pz
Vector 18 Occ=2.000000D+00 E=-4.070821D-01
MO Center= -8.2D-01, -4.5D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -0.183213 7 H s 8 0.169948 1 C py
103 -0.136273 4 C py 164 -0.131502 7 H s
9 -0.128532 1 C pz 4 0.122363 1 C py
74 -0.118169 3 Cl px 12 0.115810 1 C py
205 0.106342 11 H s 133 0.105498 5 C pz
Vector 19 Occ=2.000000D+00 E=-4.070544D-01
MO Center= 2.2D-01, -8.6D-01, 5.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.167167 13 H s 205 -0.150230 11 H s
132 -0.123053 5 C py 224 0.119975 13 H s
133 0.114418 5 C pz 103 0.113754 4 C py
102 0.111869 4 C px 131 -0.109011 5 C px
204 -0.107815 11 H s 76 0.094714 3 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.792962D-01
MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.145896 4 C px 131 -0.145974 5 C px
9 0.138462 1 C pz 155 0.121693 6 H s
175 -0.121683 8 H s 185 -0.121568 9 H s
195 0.121691 10 H s 215 0.121658 12 H s
235 -0.121772 14 H s 8 0.112907 1 C py
Vector 21 Occ=2.000000D+00 E=-3.598779D-01
MO Center= -1.6D-01, -3.6D-01, 3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.154880 2 C px 7 0.143666 1 C px
131 0.142103 5 C px 155 -0.125630 6 H s
40 -0.119683 2 C px 235 0.116489 14 H s
37 0.115353 2 C py 8 -0.113297 1 C py
185 -0.112562 9 H s 32 -0.103700 2 C px
Vector 22 Occ=2.000000D+00 E=-3.598603D-01
MO Center= -2.0D-01, -4.2D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.151771 2 C pz 175 0.132214 8 H s
215 0.129577 12 H s 104 -0.128676 4 C pz
133 -0.124341 5 C pz 9 -0.119303 1 C pz
42 0.117379 2 C pz 102 -0.116993 4 C px
36 0.108516 2 C px 103 -0.107437 4 C py
Vector 23 Occ=2.000000D+00 E=-3.575359D-01
MO Center= 1.6D-02, 3.4D-02, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.274248 3 Cl py 76 -0.223888 3 Cl pz
66 -0.177712 3 Cl py 67 0.145084 3 Cl pz
78 0.145255 3 Cl py 64 0.139107 3 Cl s
72 0.134057 3 Cl py 74 0.125174 3 Cl px
37 -0.120374 2 C py 79 -0.118659 3 Cl pz
Vector 24 Occ=2.000000D+00 E=-3.092118D-01
MO Center= 3.1D-01, 8.1D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.480914 3 Cl px 77 0.353048 3 Cl px
65 -0.299728 3 Cl px 71 0.226863 3 Cl px
75 -0.187341 3 Cl py 78 -0.137425 3 Cl py
14 -0.128651 1 C s 66 0.116766 3 Cl py
7 0.103845 1 C px 36 -0.103735 2 C px
Vector 25 Occ=2.000000D+00 E=-3.091550D-01
MO Center= 4.3D-01, 8.1D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.413850 3 Cl pz 79 0.303579 3 Cl pz
75 0.299824 3 Cl py 67 -0.257937 3 Cl pz
78 0.220149 3 Cl py 73 0.195243 3 Cl pz
66 -0.186869 3 Cl py 72 0.141448 3 Cl py
109 0.120737 4 C s 104 0.106771 4 C pz
Vector 26 Occ=0.000000D+00 E=-1.079724D-02
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.562022 2 C s 14 -2.938611 1 C s
109 -2.934004 4 C s 138 -2.917238 5 C s
80 -2.337511 3 Cl s 167 0.772095 7 H s
207 0.768981 11 H s 227 0.763795 13 H s
45 0.748895 2 C py 82 0.741479 3 Cl py
Vector 27 Occ=0.000000D+00 E=-6.937195D-03
MO Center= 1.1D-01, 2.5D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.360290 3 Cl s 14 2.333346 1 C s
109 2.339933 4 C s 138 2.319194 5 C s
45 1.213564 2 C py 46 -0.994762 2 C pz
157 -0.718352 6 H s 177 -0.718682 8 H s
187 -0.718149 9 H s 197 -0.718066 10 H s
Vector 28 Occ=0.000000D+00 E= 1.724025D-02
MO Center= -7.3D-01, -5.4D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.102828 1 C s 138 -2.358335 5 C s
109 -1.769549 4 C s 157 -1.648746 6 H s
177 -1.579069 8 H s 167 -1.355924 7 H s
237 1.253411 14 H s 197 1.052862 10 H s
227 0.776070 13 H s 217 0.596693 12 H s
Vector 29 Occ=0.000000D+00 E= 1.725353D-02
MO Center= 1.7D-01, -6.8D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.717531 4 C s 138 -3.375854 5 C s
187 -1.638592 9 H s 217 1.558440 12 H s
197 -1.290316 10 H s 207 -1.231207 11 H s
227 1.119150 13 H s 237 1.103597 14 H s
177 0.534097 8 H s 14 -0.355649 1 C s
Vector 30 Occ=0.000000D+00 E= 2.751914D-02
MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.605059 2 C s 167 1.281059 7 H s
207 1.277765 11 H s 227 1.274141 13 H s
80 -0.808684 3 Cl s 157 -0.587762 6 H s
177 -0.585377 8 H s 187 -0.585994 9 H s
197 -0.580618 10 H s 217 -0.579166 12 H s
Vector 31 Occ=0.000000D+00 E= 3.952021D-02
MO Center= -4.1D-01, 6.1D-02, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.403513 5 C s 14 -4.250886 1 C s
109 -4.241005 4 C s 177 2.682588 8 H s
197 2.682575 10 H s 157 -2.495428 6 H s
187 -2.494798 9 H s 227 -1.930157 13 H s
45 1.827409 2 C py 46 1.538098 2 C pz
Vector 32 Occ=0.000000D+00 E= 3.955984D-02
MO Center= 1.2D-01, -6.9D-01, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.178707 1 C s 109 -7.191128 4 C s
217 2.975472 12 H s 237 -2.977323 14 H s
44 2.167533 2 C px 15 1.654246 1 C px
157 -1.659863 6 H s 167 -1.655905 7 H s
207 1.659969 11 H s 187 1.651470 9 H s
Vector 33 Occ=0.000000D+00 E= 4.836494D-02
MO Center= -1.9D-01, -4.1D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.634153 2 C s 14 -7.692986 1 C s
109 -7.673806 4 C s 138 -7.617617 5 C s
140 -2.657548 5 C py 112 2.599872 4 C pz
15 -2.415803 1 C px 167 -1.433337 7 H s
227 -1.437523 13 H s 207 -1.426442 11 H s
Vector 34 Occ=0.000000D+00 E= 5.431672D-02
MO Center= 2.1D-01, -1.2D+00, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.586446 13 H s 207 -3.565064 11 H s
237 -2.596800 14 H s 197 2.338883 10 H s
217 -2.148428 12 H s 141 -1.503371 5 C pz
138 -1.373058 5 C s 187 1.350213 9 H s
111 -1.258192 4 C py 177 1.250851 8 H s
Vector 35 Occ=0.000000D+00 E= 5.432518D-02
MO Center= -1.0D+00, -5.2D-01, 8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.704252 7 H s 207 -3.240432 11 H s
157 -2.591740 6 H s 177 -2.272252 8 H s
187 2.225690 9 H s 217 1.467135 12 H s
227 -1.470757 13 H s 14 -1.403557 1 C s
16 1.347334 1 C py 17 -1.159365 1 C pz
Vector 36 Occ=0.000000D+00 E= 7.977414D-02
MO Center= -2.3D-01, -5.0D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.089805 2 C s 14 -8.330446 1 C s
109 -8.284871 4 C s 138 -8.192694 5 C s
45 -2.999314 2 C py 46 2.484790 2 C pz
141 -2.444019 5 C pz 15 -2.313654 1 C px
111 2.211797 4 C py 167 2.175712 7 H s
Vector 37 Occ=0.000000D+00 E= 8.044483D-02
MO Center= -9.6D-03, -3.3D-02, 2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.011627 6 H s 177 -5.007253 8 H s
187 -5.007544 9 H s 197 5.013615 10 H s
217 5.018364 12 H s 237 -5.013144 14 H s
110 -1.955341 4 C px 139 1.947410 5 C px
17 -1.834991 1 C pz 16 -1.504972 1 C py
Vector 38 Occ=0.000000D+00 E= 9.249951D-02
MO Center= -1.4D-01, -4.8D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.421084 5 C s 14 -11.430496 1 C s
45 10.224301 2 C py 109 -10.143309 4 C s
46 8.285553 2 C pz 44 -7.587591 2 C px
140 6.189494 5 C py 15 -3.454865 1 C px
110 3.136026 4 C px 112 2.405541 4 C pz
Vector 39 Occ=0.000000D+00 E= 9.260600D-02
MO Center= -2.3D-01, -3.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -18.781983 4 C s 14 18.009015 1 C s
44 12.079965 2 C px 46 8.917425 2 C pz
112 5.892974 4 C pz 15 5.473609 1 C px
139 -2.709857 5 C px 237 2.057583 14 H s
217 -2.045580 12 H s 17 -1.878816 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.055725D-01
MO Center= 3.1D-01, 6.8D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.449110 2 C s 80 -15.391242 3 Cl s
45 8.337593 2 C py 46 -6.773598 2 C pz
82 3.870374 3 Cl py 44 3.823010 2 C px
83 -3.147963 3 Cl pz 81 1.769467 3 Cl px
111 -1.756825 4 C py 16 -1.707687 1 C py
Vector 41 Occ=0.000000D+00 E= 1.063993D-01
MO Center= 6.0D-02, 9.7D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.221325 5 C s 14 -4.059848 1 C s
227 -3.695435 13 H s 167 2.372360 7 H s
109 -2.281060 4 C s 45 1.493657 2 C py
44 -1.381063 2 C px 207 1.324396 11 H s
82 1.207489 3 Cl py 217 1.188241 12 H s
Vector 42 Occ=0.000000D+00 E= 1.064051D-01
MO Center= 4.6D-02, 1.3D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.890957 4 C s 14 -4.866925 1 C s
207 -3.490517 11 H s 167 2.877791 7 H s
44 -1.657346 2 C px 46 -1.545947 2 C pz
81 -1.338974 3 Cl px 83 -1.230291 3 Cl pz
187 1.203896 9 H s 157 -1.125839 6 H s
Vector 43 Occ=0.000000D+00 E= 1.204187D-01
MO Center= -2.7D-01, -5.7D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.217066 2 C s 14 -13.193392 1 C s
109 -13.166224 4 C s 138 -13.054112 5 C s
177 2.382335 8 H s 197 2.381143 10 H s
157 2.354494 6 H s 217 2.357366 12 H s
237 2.364202 14 H s 187 2.345162 9 H s
Vector 44 Occ=0.000000D+00 E= 1.389527D-01
MO Center= -7.1D-01, -1.6D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.468696 5 C s 14 -14.912291 1 C s
177 3.939815 8 H s 217 -3.836531 12 H s
227 -3.500530 13 H s 167 2.993640 7 H s
109 -2.544256 4 C s 197 2.501335 10 H s
237 -2.265368 14 H s 134 -1.698526 5 C s
Vector 45 Occ=0.000000D+00 E= 1.389887D-01
MO Center= -2.2D-03, -8.5D-03, 1.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.483703 4 C s 14 -11.153903 1 C s
138 -7.236852 5 C s 207 -3.751101 11 H s
157 3.686423 6 H s 187 -3.553327 9 H s
237 3.141412 14 H s 197 -3.027057 10 H s
167 2.291025 7 H s 105 -1.834386 4 C s
Vector 46 Occ=0.000000D+00 E= 1.471541D-01
MO Center= -9.2D-02, 5.1D-03, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.836055 5 C s 14 6.346328 1 C s
167 6.041125 7 H s 227 -5.888887 13 H s
140 -5.142404 5 C py 15 3.785911 1 C px
17 -3.493802 1 C pz 177 -2.776826 8 H s
187 2.527496 9 H s 217 2.508257 12 H s
Vector 47 Occ=0.000000D+00 E= 1.471944D-01
MO Center= 1.6D-01, 2.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.972326 11 H s 109 6.825828 4 C s
112 -5.365442 4 C pz 138 -3.779314 5 C s
227 -3.500260 13 H s 167 -3.459608 7 H s
140 -3.219267 5 C py 111 3.191575 4 C py
16 -3.048603 1 C py 14 -2.946825 1 C s
Vector 48 Occ=0.000000D+00 E= 1.483699D-01
MO Center= -6.6D-01, 7.8D-01, 7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.253636 5 C s 109 -12.104084 4 C s
14 -11.657275 1 C s 45 7.421919 2 C py
46 6.330803 2 C pz 44 -5.156357 2 C px
157 -4.631957 6 H s 187 -4.551636 9 H s
140 4.012297 5 C py 141 3.945114 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.486670D-01
MO Center= 5.9D-01, -9.8D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.766972 1 C s 109 -20.544030 4 C s
44 9.111747 2 C px 46 6.277797 2 C pz
15 5.361902 1 C px 217 4.723832 12 H s
237 -4.737273 14 H s 110 4.061496 4 C px
112 3.996153 4 C pz 197 -3.357478 10 H s
Vector 50 Occ=0.000000D+00 E= 1.548426D-01
MO Center= -5.3D-01, -3.4D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.983558 2 C px 110 -4.931914 4 C px
15 -4.898971 1 C px 139 -4.820712 5 C px
177 -4.786932 8 H s 157 -4.730414 6 H s
16 3.744428 1 C py 197 3.286905 10 H s
17 -3.220526 1 C pz 237 3.046455 14 H s
Vector 51 Occ=0.000000D+00 E= 1.548561D-01
MO Center= 1.2D-01, -5.7D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.692799 5 C pz 45 5.495903 2 C py
111 -5.171136 4 C py 46 5.088189 2 C pz
43 -4.907724 2 C s 217 -4.788057 12 H s
187 4.247560 9 H s 237 -3.983591 14 H s
138 3.497054 5 C s 112 -3.430549 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.550669D-01
MO Center= -5.0D-01, -1.1D+00, 9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.984808 2 C s 109 -12.497308 4 C s
14 -12.277813 1 C s 138 -12.291223 5 C s
46 4.998985 2 C pz 45 -4.522896 2 C py
80 3.619673 3 Cl s 140 -3.622073 5 C py
15 -3.095962 1 C px 112 2.856686 4 C pz
Vector 53 Occ=0.000000D+00 E= 1.657508D-01
MO Center= -1.6D-01, -3.5D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.714827 2 C s 45 5.529796 2 C py
46 -4.500865 2 C pz 14 -4.292120 1 C s
109 -4.281585 4 C s 138 -4.276949 5 C s
140 -3.613546 5 C py 112 3.171077 4 C pz
64 -2.853112 3 Cl s 16 -2.663446 1 C py
Vector 54 Occ=0.000000D+00 E= 1.787365D-01
MO Center= -4.2D-01, -9.6D-01, 7.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 8.525520 10 H s 237 -8.536014 14 H s
157 8.477707 6 H s 177 -8.512398 8 H s
187 -8.482992 9 H s 217 8.519517 12 H s
110 -7.384446 4 C px 139 7.392451 5 C px
17 -7.005895 1 C pz 16 -5.689240 1 C py
Vector 55 Occ=0.000000D+00 E= 1.881218D-01
MO Center= -3.4D-01, -4.8D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 87.911783 2 C s 14 -25.327437 1 C s
109 -25.319589 4 C s 138 -21.927971 5 C s
80 -16.785086 3 Cl s 15 -6.208455 1 C px
112 5.244581 4 C pz 140 -4.441823 5 C py
39 -4.117650 2 C s 82 3.380699 3 Cl py
Vector 56 Occ=0.000000D+00 E= 1.887949D-01
MO Center= 1.6D-02, -1.5D+00, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.224298 5 C s 43 -15.087044 2 C s
227 -6.593870 13 H s 45 4.876960 2 C py
46 4.043475 2 C pz 141 3.901531 5 C pz
44 -3.081768 2 C px 207 3.002911 11 H s
139 -2.904788 5 C px 237 2.901576 14 H s
Vector 57 Occ=0.000000D+00 E= 1.888203D-01
MO Center= -8.2D-01, -4.6D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.502137 1 C s 109 -11.324614 4 C s
44 5.915300 2 C px 167 -5.603390 7 H s
207 5.418672 11 H s 46 3.927174 2 C pz
157 2.947505 6 H s 187 -2.905272 9 H s
111 2.801880 4 C py 15 2.422400 1 C px
Vector 58 Occ=0.000000D+00 E= 2.327286D-01
MO Center= -2.7D-01, -5.4D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.600905 4 C px 139 -2.470754 5 C px
17 2.452859 1 C pz 156 -2.262373 6 H s
176 2.270412 8 H s 196 -2.237356 10 H s
186 2.224316 9 H s 216 -2.178748 12 H s
236 2.185551 14 H s 16 1.925149 1 C py
Vector 59 Occ=0.000000D+00 E= 2.334755D-01
MO Center= -7.6D-02, -5.4D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.041886 5 C s 109 -15.560496 4 C s
14 -13.476295 1 C s 45 7.812517 2 C py
46 6.799881 2 C pz 141 5.504831 5 C pz
44 -5.040549 2 C px 140 4.207432 5 C py
139 -4.097236 5 C px 111 3.973471 4 C py
Vector 60 Occ=0.000000D+00 E= 2.337436D-01
MO Center= -2.8D-01, -3.0D-01, 4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.367123 1 C s 109 -24.199766 4 C s
44 9.445897 2 C px 46 6.172438 2 C pz
15 6.008806 1 C px 110 4.973185 4 C px
112 3.926422 4 C pz 17 3.460356 1 C pz
139 3.061217 5 C px 237 -2.921107 14 H s
Vector 61 Occ=0.000000D+00 E= 2.528307D-01
MO Center= -5.3D-02, -6.0D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.792131 5 C s 109 -15.520567 4 C s
14 -15.411367 1 C s 45 11.971979 2 C py
46 10.103106 2 C pz 44 -8.356941 2 C px
140 7.896264 5 C py 15 -5.025787 1 C px
141 4.954451 5 C pz 112 4.403753 4 C pz
Vector 62 Occ=0.000000D+00 E= 2.530983D-01
MO Center= -3.2D-01, -2.2D-01, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.094160 1 C s 109 -27.054056 4 C s
44 14.698299 2 C px 46 10.203239 2 C pz
15 8.829032 1 C px 112 7.624078 4 C pz
110 3.843484 4 C px 111 2.859940 4 C py
40 -2.516323 2 C px 10 -2.233100 1 C s
Vector 63 Occ=0.000000D+00 E= 2.649278D-01
MO Center= 2.5D-02, 5.4D-02, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.353362 3 Cl s 43 -18.982991 2 C s
45 -15.261055 2 C py 46 12.388164 2 C pz
44 -6.903274 2 C px 82 -6.913533 3 Cl py
83 5.644319 3 Cl pz 64 -3.432321 3 Cl s
138 -3.302267 5 C s 81 -3.159375 3 Cl px
Vector 64 Occ=0.000000D+00 E= 2.814368D-01
MO Center= -8.6D-02, -1.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.851288 2 C s 138 -23.601633 5 C s
14 -23.419738 1 C s 109 -23.331436 4 C s
39 7.545254 2 C s 10 -5.963469 1 C s
105 -5.956459 4 C s 134 -5.936680 5 C s
140 -4.536134 5 C py 112 4.325786 4 C pz
Vector 65 Occ=0.000000D+00 E= 3.181681D-01
MO Center= -5.9D-02, -9.7D-01, 6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.292621 5 C s 14 -13.879762 1 C s
109 -10.300030 4 C s 134 5.156895 5 C s
226 -5.036087 13 H s 216 -4.759124 12 H s
236 -4.762360 14 H s 45 -3.609660 2 C py
227 -3.398984 13 H s 16 3.320368 1 C py
Vector 66 Occ=0.000000D+00 E= 3.182727D-01
MO Center= -4.6D-01, -1.5D-01, 8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.164025 4 C s 14 -20.104002 1 C s
105 4.664324 4 C s 206 -4.578657 11 H s
196 -4.335861 10 H s 186 -4.306798 9 H s
10 -4.222617 1 C s 166 4.156095 7 H s
44 4.129304 2 C px 176 3.940492 8 H s
Vector 67 Occ=0.000000D+00 E= 3.840437D-01
MO Center= -2.4D-01, 1.3D-01, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.479507 1 C s 134 -4.768349 5 C s
167 -3.100254 7 H s 166 -2.799366 7 H s
16 -2.317275 1 C py 227 2.267727 13 H s
17 2.112625 1 C pz 6 -2.081784 1 C s
226 2.021585 13 H s 140 1.859963 5 C py
Vector 68 Occ=0.000000D+00 E= 3.841119D-01
MO Center= 3.8D-01, 1.9D-01, 8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.480804 4 C s 134 -4.746489 5 C s
207 -3.098891 11 H s 206 -2.788231 11 H s
111 -2.301336 4 C py 227 2.269312 13 H s
112 2.211478 4 C pz 101 -2.082178 4 C s
226 2.032948 13 H s 140 1.949701 5 C py
Vector 69 Occ=0.000000D+00 E= 3.905420D-01
MO Center= -2.3D-01, -5.1D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.038784 2 C s 80 -25.265172 3 Cl s
82 5.295194 3 Cl py 83 -4.323213 3 Cl pz
45 4.098264 2 C py 226 -3.511125 13 H s
166 -3.483209 7 H s 206 -3.495292 11 H s
216 -3.450618 12 H s 236 -3.451920 14 H s
Vector 70 Occ=0.000000D+00 E= 4.066861D-01
MO Center= 2.7D-01, 5.8D-01, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.645841 3 Cl s 43 14.201648 2 C s
14 -12.012398 1 C s 109 -11.945465 4 C s
138 -11.804301 5 C s 45 -9.697322 2 C py
46 7.978206 2 C pz 39 -7.828606 2 C s
44 -4.492820 2 C px 64 4.061250 3 Cl s
Vector 71 Occ=0.000000D+00 E= 4.079140D-01
MO Center= -3.0D-01, -1.2D-01, 6.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.477953 5 C s 134 8.073163 5 C s
14 -6.104993 1 C s 10 -4.900320 1 C s
109 -3.905217 4 C s 45 3.838508 2 C py
105 -3.185675 4 C s 44 -3.143874 2 C px
46 2.677486 2 C pz 196 2.585888 10 H s
Vector 72 Occ=0.000000D+00 E= 4.079810D-01
MO Center= -7.9D-02, -7.1D-01, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.599257 4 C s 14 -8.288373 1 C s
105 7.492999 4 C s 10 -6.486704 1 C s
44 -4.226497 2 C px 46 -3.581460 2 C pz
236 2.456779 14 H s 156 2.336903 6 H s
216 -2.175265 12 H s 101 -2.055885 4 C s
Vector 73 Occ=0.000000D+00 E= 4.395073D-01
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.411875 2 C s 80 -15.097644 3 Cl s
39 -11.279328 2 C s 14 -3.955415 1 C s
109 -3.938159 4 C s 138 -3.953371 5 C s
45 3.614802 2 C py 64 -3.386095 3 Cl s
10 3.269587 1 C s 105 3.274242 4 C s
Vector 74 Occ=0.000000D+00 E= 4.499982D-01
MO Center= 1.9D-01, 6.4D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.167034 1 C s 138 -3.697489 5 C s
10 -3.318135 1 C s 134 2.909736 5 C s
40 -2.797017 2 C px 41 1.596036 2 C py
77 1.558897 3 Cl px 177 -1.474395 8 H s
157 -1.449530 6 H s 11 -1.368543 1 C px
Vector 75 Occ=0.000000D+00 E= 4.500493D-01
MO Center= 4.5D-01, 7.6D-01, -4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.572749 4 C s 105 -3.577451 4 C s
138 -2.672393 5 C s 42 2.576326 2 C pz
134 2.149256 5 C s 14 -1.837306 1 C s
187 -1.586811 9 H s 197 -1.593342 10 H s
41 1.535590 2 C py 10 1.481260 1 C s
Vector 76 Occ=0.000000D+00 E= 4.675571D-01
MO Center= -5.0D-02, -1.1D-01, 8.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.244619 2 C s 109 -10.795603 4 C s
14 -10.692156 1 C s 39 10.439605 2 C s
138 -10.343933 5 C s 80 -8.854490 3 Cl s
10 -8.515623 1 C s 105 -8.535965 4 C s
134 -8.480917 5 C s 6 2.640945 1 C s
Vector 77 Occ=0.000000D+00 E= 4.727985D-01
MO Center= 2.6D-02, 2.8D-01, -6.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.495580 5 C s 14 -15.539350 1 C s
109 -13.593157 4 C s 45 9.956470 2 C py
46 7.990626 2 C pz 44 -7.393064 2 C px
140 4.651008 5 C py 134 3.245198 5 C s
15 -2.735817 1 C px 112 2.293289 4 C pz
Vector 78 Occ=0.000000D+00 E= 4.730341D-01
MO Center= 1.4D-01, 8.7D-02, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -26.032370 4 C s 14 24.970459 1 C s
44 11.794857 2 C px 46 8.728043 2 C pz
15 4.398853 1 C px 112 4.299122 4 C pz
105 -2.787826 4 C s 10 2.704239 1 C s
156 -1.939839 6 H s 186 1.928044 9 H s
Vector 79 Occ=0.000000D+00 E= 5.130047D-01
MO Center= -5.9D-02, -9.6D-02, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.942488 5 C s 14 -5.684109 1 C s
109 -4.239180 4 C s 45 3.664428 2 C py
141 3.407457 5 C pz 44 -2.953842 2 C px
139 -2.901200 5 C px 157 -2.912527 6 H s
46 2.833795 2 C pz 187 -2.813368 9 H s
Vector 80 Occ=0.000000D+00 E= 5.130483D-01
MO Center= -4.3D-02, -1.2D-01, 7.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.107765 4 C s 14 8.285000 1 C s
44 4.301460 2 C px 46 3.408039 2 C pz
110 3.423780 4 C px 15 3.335900 1 C px
177 2.858300 8 H s 17 2.723937 1 C pz
197 -2.705799 10 H s 112 2.374708 4 C pz
Vector 81 Occ=0.000000D+00 E= 5.235384D-01
MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.630037 2 C s 10 -9.186627 1 C s
105 -9.179776 4 C s 134 -9.177625 5 C s
64 -5.837093 3 Cl s 39 4.967685 2 C s
80 4.736753 3 Cl s 138 -4.706735 5 C s
14 -4.672557 1 C s 109 -4.651714 4 C s
Vector 82 Occ=0.000000D+00 E= 5.294376D-01
MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.952672 4 C px 139 -3.963311 5 C px
17 3.752332 1 C pz 16 3.063229 1 C py
141 -2.767221 5 C pz 157 -2.703523 6 H s
217 -2.712703 12 H s 237 2.712636 14 H s
177 2.698894 8 H s 187 2.706266 9 H s
Vector 83 Occ=0.000000D+00 E= 5.601662D-01
MO Center= -1.7D-01, -6.0D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.887570 5 C s 14 -11.396555 1 C s
44 -4.664264 2 C px 45 4.516381 2 C py
109 -4.516546 4 C s 46 2.923341 2 C pz
134 -2.852314 5 C s 156 -2.476878 6 H s
186 -2.260116 9 H s 226 -2.264678 13 H s
Vector 84 Occ=0.000000D+00 E= 5.602164D-01
MO Center= -1.9D-01, -1.6D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.753170 4 C s 14 -11.728219 1 C s
46 -4.920393 2 C pz 44 -4.810857 2 C px
138 -3.984978 5 C s 105 -2.818304 4 C s
176 -2.462479 8 H s 206 -2.244717 11 H s
216 -2.228232 12 H s 10 2.121331 1 C s
Vector 85 Occ=0.000000D+00 E= 5.652401D-01
MO Center= -6.2D-01, -1.2D+00, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.421082 5 C s 14 6.068184 1 C s
227 4.458132 13 H s 167 -4.123149 7 H s
44 2.542947 2 C px 141 -2.285865 5 C pz
13 -2.046907 1 C pz 137 1.978823 5 C pz
217 -1.886727 12 H s 177 1.862207 8 H s
Vector 86 Occ=0.000000D+00 E= 5.652589D-01
MO Center= -2.6D-01, -7.2D-01, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.253685 4 C s 207 -4.957571 11 H s
14 -4.139611 1 C s 138 -3.134573 5 C s
167 2.779423 7 H s 111 -2.515809 4 C py
46 -2.462881 2 C pz 107 2.252028 4 C py
227 2.178871 13 H s 12 -1.889722 1 C py
Vector 87 Occ=0.000000D+00 E= 5.665225D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.174188 6 H s 177 -3.167093 8 H s
187 -3.176048 9 H s 197 3.163457 10 H s
217 3.173606 12 H s 237 -3.166966 14 H s
106 2.302441 4 C px 135 -2.286823 5 C px
13 2.185832 1 C pz 139 1.911425 5 C px
Vector 88 Occ=0.000000D+00 E= 5.766456D-01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.449840 2 C s 39 15.089901 2 C s
138 -9.657534 5 C s 14 -9.606446 1 C s
109 -9.563161 4 C s 10 -7.374804 1 C s
105 -7.400765 4 C s 134 -7.368138 5 C s
136 -3.348625 5 C py 108 3.194482 4 C pz
Vector 89 Occ=0.000000D+00 E= 5.881671D-01
MO Center= -5.0D-01, -5.2D-01, 4.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.526455 1 C s 138 -8.620345 5 C s
10 5.911558 1 C s 134 -4.879180 5 C s
44 4.225445 2 C px 15 3.968246 1 C px
166 -3.026177 7 H s 226 2.496785 13 H s
40 -2.484131 2 C px 6 -2.332434 1 C s
Vector 90 Occ=0.000000D+00 E= 5.882033D-01
MO Center= 1.3D-01, -3.2D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.057913 4 C s 138 -7.122972 5 C s
105 6.205360 4 C s 134 -4.028787 5 C s
14 -4.007442 1 C s 46 -3.828376 2 C pz
112 -3.326605 4 C pz 206 -3.188227 11 H s
101 -2.452145 4 C s 45 -2.385306 2 C py
Vector 91 Occ=0.000000D+00 E= 6.005103D-01
MO Center= -3.1D-01, -6.8D-01, 5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.833273 2 C s 80 -18.975632 3 Cl s
39 8.524458 2 C s 45 6.295667 2 C py
46 -5.097159 2 C pz 82 3.476437 3 Cl py
44 2.882598 2 C px 83 -2.834685 3 Cl pz
137 -2.201049 5 C pz 14 -2.117039 1 C s
Vector 92 Occ=0.000000D+00 E= 6.028083D-01
MO Center= -9.4D-02, -1.6D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.955787 2 C px 45 -2.454535 2 C py
134 2.405552 5 C s 156 2.267732 6 H s
186 2.200490 9 H s 140 -1.996454 5 C py
10 -1.965686 1 C s 236 -1.895126 14 H s
177 1.828513 8 H s 15 1.778177 1 C px
Vector 93 Occ=0.000000D+00 E= 6.028394D-01
MO Center= -1.8D-01, -4.5D-01, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.013563 2 C pz 105 2.533834 4 C s
44 2.451968 2 C px 176 2.375546 8 H s
216 2.345396 12 H s 112 2.188306 4 C pz
157 1.763308 6 H s 187 -1.674556 9 H s
10 -1.638855 1 C s 196 -1.592839 10 H s
Vector 94 Occ=0.000000D+00 E= 6.493995D-01
MO Center= -1.0D-01, -8.2D-01, -2.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.198127 5 C s 134 14.519693 5 C s
14 -13.385102 1 C s 10 -9.171704 1 C s
109 -7.762549 4 C s 226 -5.626494 13 H s
105 -5.342007 4 C s 216 -4.960746 12 H s
236 -4.673263 14 H s 176 3.779715 8 H s
Vector 95 Occ=0.000000D+00 E= 6.494770D-01
MO Center= -3.2D-01, -1.0D-01, 7.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.049970 4 C s 14 -16.820758 1 C s
105 13.693778 4 C s 10 -11.472453 1 C s
206 -5.303454 11 H s 186 -4.885135 9 H s
166 4.460414 7 H s 156 4.403274 6 H s
196 -4.195713 10 H s 101 -3.475342 4 C s
Vector 96 Occ=0.000000D+00 E= 6.525533D-01
MO Center= 3.7D-02, 7.7D-02, -6.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.848907 2 C s 64 -10.947944 3 Cl s
14 -9.625425 1 C s 138 -9.624185 5 C s
109 -9.556555 4 C s 39 6.681146 2 C s
45 -4.914999 2 C py 46 3.992086 2 C pz
63 3.864321 3 Cl s 166 -3.467333 7 H s
Vector 97 Occ=0.000000D+00 E= 6.798797D-01
MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.616913 2 C s 39 -33.838396 2 C s
14 -17.581393 1 C s 109 -17.658424 4 C s
138 -17.649720 5 C s 80 -14.313241 3 Cl s
35 9.460168 2 C s 10 6.421310 1 C s
105 6.394661 4 C s 134 6.410232 5 C s
Vector 98 Occ=0.000000D+00 E= 7.204297D-01
MO Center= -1.7D-01, -6.0D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.274387 4 C s 107 -2.087850 4 C py
134 -1.857926 5 C s 137 -1.842924 5 C pz
46 -1.434072 2 C pz 207 1.210104 11 H s
45 -1.080584 2 C py 205 -1.077151 11 H s
106 -1.016206 4 C px 227 -0.992177 13 H s
Vector 99 Occ=0.000000D+00 E= 7.204367D-01
MO Center= -3.8D-01, -6.0D-01, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.390743 1 C s 12 -1.883615 1 C py
44 1.668597 2 C px 134 -1.542161 5 C s
135 1.400902 5 C px 13 1.339609 1 C pz
167 1.266357 7 H s 106 1.126563 4 C px
165 -1.131137 7 H s 137 -0.870557 5 C pz
Vector 100 Occ=0.000000D+00 E= 7.215087D-01
MO Center= -1.1D-01, -2.5D-01, 2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.261949 2 C s 80 -22.438734 3 Cl s
39 7.887469 2 C s 45 5.312295 2 C py
14 5.032890 1 C s 109 5.028378 4 C s
138 5.047038 5 C s 156 -4.597993 6 H s
176 -4.599694 8 H s 186 -4.602955 9 H s
Vector 101 Occ=0.000000D+00 E= 7.906251D-01
MO Center= -5.1D-01, -3.5D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.455087 1 C s 10 -13.733011 1 C s
138 -9.081641 5 C s 134 8.079201 5 C s
109 -6.380743 4 C s 105 5.663016 4 C s
40 -5.401040 2 C px 11 -4.210112 1 C px
15 4.026325 1 C px 6 3.797940 1 C s
Vector 102 Occ=0.000000D+00 E= 7.906812D-01
MO Center= 1.5D-01, -4.3D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.146200 4 C s 105 -12.595051 4 C s
138 -12.579362 5 C s 134 11.202395 5 C s
42 4.563015 2 C pz 108 3.648331 4 C pz
41 3.470265 2 C py 101 3.483094 4 C s
112 -3.286687 4 C pz 46 -3.086322 2 C pz
Vector 103 Occ=0.000000D+00 E= 8.005480D-01
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.646140 4 C px 135 -1.647218 5 C px
13 1.565152 1 C pz 12 1.276713 1 C py
137 -1.155127 5 C pz 107 -1.091495 4 C py
195 -0.873680 10 H s 235 0.874031 14 H s
155 -0.868184 6 H s 175 0.868567 8 H s
Vector 104 Occ=0.000000D+00 E= 8.395695D-01
MO Center= 2.7D-01, 5.9D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.764676 3 Cl s 39 -5.653153 2 C s
43 4.013074 2 C s 63 -3.818204 3 Cl s
90 -2.203980 3 Cl dxx 78 -2.015870 3 Cl py
95 -1.932340 3 Cl dzz 45 -1.850895 2 C py
93 -1.733094 3 Cl dyy 35 1.686143 2 C s
Vector 105 Occ=0.000000D+00 E= 8.682971D-01
MO Center= -4.2D-01, -2.3D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.853969 5 C s 105 -1.721227 4 C s
130 -1.596485 5 C s 45 1.172667 2 C py
10 -1.132008 1 C s 46 1.084396 2 C pz
148 -1.006000 5 C dxx 101 0.963777 4 C s
153 -0.965143 5 C dzz 41 -0.740668 2 C py
Vector 106 Occ=0.000000D+00 E= 8.683070D-01
MO Center= 1.4D-02, -6.5D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.642255 1 C s 105 -2.299800 4 C s
44 1.490232 2 C px 6 -1.478552 1 C s
101 1.287092 4 C s 40 -0.940905 2 C px
46 0.857017 2 C pz 27 -0.852627 1 C dyy
29 -0.853004 1 C dzz 24 -0.798016 1 C dxx
Vector 107 Occ=0.000000D+00 E= 9.454150D-01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.500057 9 H px 221 -0.500193 12 H px
163 0.491523 6 H pz 243 -0.488524 14 H pz
182 0.478531 8 H py 202 -0.477047 10 H py
211 -0.222657 11 H px 231 0.223115 13 H px
173 -0.210832 7 H pz 172 -0.172348 7 H py
Vector 108 Occ=0.000000D+00 E= 1.001383D+00
MO Center= -3.4D-01, -6.2D-01, 5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.236308 1 C s 105 -4.879344 4 C s
6 -1.633197 1 C s 101 1.522049 4 C s
40 1.245158 2 C px 122 1.203376 4 C dyy
27 -1.173910 1 C dyy 11 0.965130 1 C px
108 0.922917 4 C pz 216 0.911680 12 H s
Vector 109 Occ=0.000000D+00 E= 1.001419D+00
MO Center= -2.7D-01, -7.0D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.842873 5 C s 105 -3.234629 4 C s
10 -2.608703 1 C s 130 -1.822421 5 C s
148 -1.210412 5 C dxx 119 1.174623 4 C dxx
153 -1.108130 5 C dzz 136 1.075581 5 C py
41 1.003854 2 C py 101 1.008788 4 C s
Vector 110 Occ=0.000000D+00 E= 1.017893D+00
MO Center= -4.8D-02, -1.0D-01, 8.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.110034 3 Cl s 41 -4.364209 2 C py
42 3.564793 2 C pz 43 -3.191395 2 C s
63 -2.475940 3 Cl s 40 -1.981478 2 C px
78 -1.774938 3 Cl py 107 1.650226 4 C py
137 -1.623458 5 C pz 105 -1.574676 4 C s
Vector 111 Occ=0.000000D+00 E= 1.025619D+00
MO Center= -2.3D-01, -4.3D-01, 4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.836582 4 C s 40 5.713298 2 C px
10 5.106276 1 C s 42 4.760522 2 C pz
109 -3.859515 4 C s 108 3.426428 4 C pz
14 3.369521 1 C s 11 2.878960 1 C px
135 -1.676161 5 C px 41 1.288514 2 C py
Vector 112 Occ=0.000000D+00 E= 1.025640D+00
MO Center= -2.0D-01, -5.1D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.319551 5 C s 41 4.991566 2 C py
40 -4.247081 2 C px 138 4.157562 5 C s
10 -3.799323 1 C s 42 3.746214 2 C pz
136 3.498923 5 C py 105 -2.525032 4 C s
14 -2.498877 1 C s 11 -2.140881 1 C px
Vector 113 Occ=0.000000D+00 E= 1.064963D+00
MO Center= -5.4D-01, -2.8D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.375964 5 C s 109 -6.373354 4 C s
46 4.536732 2 C pz 45 4.031408 2 C py
134 3.232639 5 C s 105 -2.793864 4 C s
107 1.938355 4 C py 137 1.901068 5 C pz
130 -1.880072 5 C s 13 1.694041 1 C pz
Vector 114 Occ=0.000000D+00 E= 1.064981D+00
MO Center= 1.5D-01, -5.8D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.944355 1 C s 44 5.718936 2 C px
109 -4.853478 4 C s 10 3.477418 1 C s
138 -3.094991 5 C s 135 2.186484 5 C px
106 2.170032 4 C px 105 -2.121183 4 C s
6 -2.022868 1 C s 40 -1.909855 2 C px
Vector 115 Occ=0.000000D+00 E= 1.111513D+00
MO Center= -3.6D-01, -8.0D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.817388 5 C px 106 2.794730 4 C px
13 2.676881 1 C pz 12 2.153759 1 C py
157 2.110061 6 H s 177 -2.115627 8 H s
187 -2.116372 9 H s 197 2.110542 10 H s
217 2.111173 12 H s 237 -2.116288 14 H s
Vector 116 Occ=0.000000D+00 E= 1.112223D+00
MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.926860 2 C s 10 -3.885472 1 C s
105 -3.888327 4 C s 134 -3.889406 5 C s
41 2.969239 2 C py 43 -2.786988 2 C s
35 -2.576885 2 C s 42 -2.421806 2 C pz
80 2.258322 3 Cl s 64 -1.726906 3 Cl s
Vector 117 Occ=0.000000D+00 E= 1.134331D+00
MO Center= -3.3D-01, -7.2D-01, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.297258 2 C s 45 -6.183585 2 C py
10 -6.067658 1 C s 39 6.084993 2 C s
105 -6.072782 4 C s 134 -6.074600 5 C s
14 -5.730163 1 C s 109 -5.718843 4 C s
138 -5.740237 5 C s 80 5.566870 3 Cl s
Vector 118 Occ=0.000000D+00 E= 1.190600D+00
MO Center= -1.8D-01, -5.7D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.284943 5 C s 10 -7.489240 1 C s
138 6.098593 5 C s 130 -4.238962 5 C s
14 -4.048903 1 C s 105 -3.804674 4 C s
45 3.291998 2 C py 44 -3.126501 2 C px
153 -2.853137 5 C dzz 6 2.813363 1 C s
Vector 119 Occ=0.000000D+00 E= 1.190645D+00
MO Center= -2.3D-01, -3.5D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.828080 4 C s 10 -8.715744 1 C s
109 5.862153 4 C s 14 -4.715715 1 C s
101 -4.066097 4 C s 44 -3.635903 2 C px
46 -3.379736 2 C pz 6 3.272812 1 C s
122 -2.972831 4 C dyy 27 2.738785 1 C dyy
Vector 120 Occ=0.000000D+00 E= 1.200179D+00
MO Center= -5.1D-01, -7.4D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.306210 5 C pz 12 2.182205 1 C py
165 2.067312 7 H s 225 -2.050884 13 H s
13 -2.033208 1 C pz 14 1.999151 1 C s
138 -1.979711 5 C s 167 -1.953420 7 H s
227 1.937933 13 H s 141 -1.550770 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.200219D+00
MO Center= 4.9D-02, -2.7D-01, 8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.815915 4 C py 205 2.377231 11 H s
109 2.321335 4 C s 207 -2.244549 11 H s
111 -1.819072 4 C py 105 1.689099 4 C s
106 1.582923 4 C px 12 -1.522152 1 C py
225 -1.203304 13 H s 165 -1.173604 7 H s
Vector 122 Occ=0.000000D+00 E= 1.244896D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.177185 5 C s 106 2.054965 4 C px
138 1.964093 5 C s 10 1.721891 1 C s
130 1.725365 5 C s 14 -1.598537 1 C s
40 -1.588091 2 C px 107 -1.544526 4 C py
12 -1.523132 1 C py 151 1.520889 5 C dyy
Vector 123 Occ=0.000000D+00 E= 1.244934D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.252286 4 C s 109 -2.061536 4 C s
135 -1.897921 5 C px 13 -1.866097 1 C pz
101 -1.791294 4 C s 137 -1.676634 5 C pz
124 -1.660816 4 C dzz 42 1.611742 2 C pz
10 -1.504465 1 C s 40 1.370993 2 C px
Vector 124 Occ=0.000000D+00 E= 1.254428D+00
MO Center= -1.7D-01, -3.7D-01, 3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.628599 2 C s 39 8.370876 2 C s
64 -8.075449 3 Cl s 80 -6.701768 3 Cl s
10 -5.872696 1 C s 105 -5.868390 4 C s
134 -5.865593 5 C s 14 -5.459626 1 C s
109 -5.452344 4 C s 138 -5.473592 5 C s
Vector 125 Occ=0.000000D+00 E= 1.280343D+00
MO Center= -3.0D-01, -4.8D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -7.440630 4 C s 10 6.890214 1 C s
40 3.924133 2 C px 11 3.043097 1 C px
42 3.048249 2 C pz 108 2.922893 4 C pz
44 -2.113079 2 C px 46 -1.638240 2 C pz
27 -1.457440 1 C dyy 149 -1.434140 5 C dxy
Vector 126 Occ=0.000000D+00 E= 1.280373D+00
MO Center= -2.1D-01, -6.5D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.270101 5 C s 10 -4.657632 1 C s
105 -3.639323 4 C s 41 3.352747 2 C py
136 3.037600 5 C py 40 -2.651022 2 C px
42 2.632281 2 C pz 11 -2.055416 1 C px
45 -1.803346 2 C py 121 -1.696861 4 C dxz
Vector 127 Occ=0.000000D+00 E= 1.288048D+00
MO Center= -2.8D-01, -6.3D-01, 5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.055582 2 C s 80 -12.224570 3 Cl s
14 -9.196847 1 C s 109 -9.194250 4 C s
138 -9.207698 5 C s 105 -8.614921 4 C s
10 -8.571622 1 C s 134 -8.604762 5 C s
39 8.371190 2 C s 11 -2.906295 1 C px
Vector 128 Occ=0.000000D+00 E= 1.317368D+00
MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.160617 2 C s 14 -8.594659 1 C s
109 -8.592031 4 C s 138 -8.595056 5 C s
35 3.485217 2 C s 136 -2.681877 5 C py
108 2.662586 4 C pz 11 -2.557896 1 C px
53 2.234603 2 C dxx 58 2.022543 2 C dzz
Vector 129 Occ=0.000000D+00 E= 1.332027D+00
MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.975266 6 H s 176 1.975016 8 H s
186 1.980579 9 H s 196 -1.971701 10 H s
216 -1.979552 12 H s 236 1.970387 14 H s
106 1.904801 4 C px 135 -1.902878 5 C px
13 1.810851 1 C pz 12 1.476509 1 C py
Vector 130 Occ=0.000000D+00 E= 1.335925D+00
MO Center= -5.7D-01, -6.6D-01, -4.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.641159 1 C s 10 2.616381 1 C s
138 -2.352028 5 C s 134 -2.329026 5 C s
166 -1.828411 7 H s 28 1.639345 1 C dyz
226 1.627924 13 H s 12 -1.572644 1 C py
40 1.490500 2 C px 150 -1.300572 5 C dxz
Vector 131 Occ=0.000000D+00 E= 1.335979D+00
MO Center= 1.3D-01, -3.2D-01, 8.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.893658 4 C s 105 2.856300 4 C s
206 -1.996989 11 H s 107 -1.790818 4 C py
138 -1.690090 5 C s 134 -1.670271 5 C s
120 -1.479557 4 C dxy 42 -1.374953 2 C pz
137 -1.223711 5 C pz 14 -1.193508 1 C s
Vector 132 Occ=0.000000D+00 E= 1.352269D+00
MO Center= -2.7D-01, -6.2D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.606954 5 C s 14 -8.601282 1 C s
134 7.338739 5 C s 10 -5.009659 1 C s
109 -3.990598 4 C s 45 2.912503 2 C py
130 -2.897622 5 C s 44 -2.854380 2 C px
226 -2.700952 13 H s 105 -2.327602 4 C s
Vector 133 Occ=0.000000D+00 E= 1.352310D+00
MO Center= -2.7D-01, -5.7D-01, 5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.256827 4 C s 14 -9.598353 1 C s
105 7.133779 4 C s 10 -5.589437 1 C s
44 -3.181123 2 C px 46 -3.057932 2 C pz
101 -2.816881 4 C s 138 -2.659031 5 C s
206 -2.625936 11 H s 11 -2.477710 1 C px
Vector 134 Occ=0.000000D+00 E= 1.443858D+00
MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.767266 5 C dxy 121 1.643148 4 C dxz
106 1.306818 4 C px 135 -1.294359 5 C px
13 1.241387 1 C pz 26 -1.194349 1 C dxz
152 1.148420 5 C dyz 12 1.018552 1 C py
25 -0.976975 1 C dxy 137 -0.906092 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.449607D+00
MO Center= -4.8D-01, -4.0D-01, 7.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.143939 1 C s 109 -3.950356 4 C s
28 2.767829 1 C dyz 165 2.330171 7 H s
44 2.315666 2 C px 120 2.324902 4 C dxy
205 -2.215989 11 H s 12 2.062010 1 C py
107 -2.048776 4 C py 135 2.004038 5 C px
Vector 136 Occ=0.000000D+00 E= 1.449635D+00
MO Center= -1.0D-01, -8.8D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.658730 5 C s 225 2.619872 13 H s
109 -2.497547 4 C s 150 2.332157 5 C dxz
13 2.282086 1 C pz 106 -2.172220 4 C px
14 -2.148944 1 C s 175 2.018065 8 H s
195 2.024936 10 H s 176 1.904618 8 H s
Vector 137 Occ=0.000000D+00 E= 1.463869D+00
MO Center= -1.0D-01, -3.6D-01, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.035685 1 C s 105 -6.973609 4 C s
6 -4.942410 1 C s 101 4.287069 4 C s
27 -3.887305 1 C dyy 40 -3.783599 2 C px
122 3.743681 4 C dyy 24 -3.578846 1 C dxx
29 -3.182415 1 C dzz 124 3.135675 4 C dzz
Vector 138 Occ=0.000000D+00 E= 1.463887D+00
MO Center= -1.9D-01, -2.8D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.671739 5 C s 130 -5.333452 5 C s
105 -5.259418 4 C s 153 -3.988476 5 C dzz
148 -3.800358 5 C dxx 151 -3.699120 5 C dyy
10 -3.411271 1 C s 101 3.233411 4 C s
119 3.027071 4 C dxx 41 -2.977250 2 C py
Vector 139 Occ=0.000000D+00 E= 1.524449D+00
MO Center= -3.5D-01, -7.6D-01, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.408897 3 Cl s 39 3.142005 2 C s
165 2.903912 7 H s 205 2.902969 11 H s
225 2.904861 13 H s 151 -2.271523 5 C dyy
6 -1.963324 1 C s 101 -1.964722 4 C s
130 -1.962315 5 C s 124 -1.952224 4 C dzz
Vector 140 Occ=0.000000D+00 E= 1.541865D+00
MO Center= -3.2D-01, -7.1D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.709784 2 C s 10 4.991261 1 C s
105 4.996231 4 C s 134 4.991927 5 C s
6 -3.959890 1 C s 101 -3.961901 4 C s
130 -3.961257 5 C s 153 -3.068179 5 C dzz
122 -2.954527 4 C dyy 24 -2.818862 1 C dxx
Vector 141 Occ=0.000000D+00 E= 1.570543D+00
MO Center= 1.6D-02, -7.5D-01, 3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.876821 5 C s 109 -4.943276 4 C s
136 -3.059800 5 C py 152 -2.845609 5 C dyz
225 -2.780701 13 H s 123 2.543935 4 C dyz
226 -2.324297 13 H s 140 2.085005 5 C py
108 -2.037418 4 C pz 205 2.002739 11 H s
Vector 142 Occ=0.000000D+00 E= 1.570556D+00
MO Center= -5.3D-01, -3.8D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.833699 1 C s 109 -5.083745 4 C s
165 -2.761338 7 H s 25 2.558009 1 C dxy
15 2.542464 1 C px 11 -2.468876 1 C px
26 -2.369157 1 C dxz 166 -2.306636 7 H s
108 -2.174417 4 C pz 40 -2.098760 2 C px
Vector 143 Occ=0.000000D+00 E= 1.580798D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.084207 6 H s 175 -2.081075 8 H s
185 -2.084890 9 H s 195 2.080949 10 H s
215 2.080359 12 H s 235 -2.079623 14 H s
26 1.455489 1 C dxz 119 -1.328245 4 C dxx
148 1.325618 5 C dxx 153 -1.263983 5 C dzz
Vector 144 Occ=0.000000D+00 E= 1.600624D+00
MO Center= -8.3D-01, -5.7D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.579637 1 C s 10 5.350513 1 C s
138 -4.446922 5 C s 134 -3.242463 5 C s
11 -2.592417 1 C px 176 -2.572448 8 H s
109 -2.501216 4 C s 166 -2.437594 7 H s
156 -2.398961 6 H s 15 2.125904 1 C px
Vector 145 Occ=0.000000D+00 E= 1.600653D+00
MO Center= 2.4D-01, -6.2D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.304795 4 C s 138 -5.296539 5 C s
105 5.034312 4 C s 134 -4.011295 5 C s
196 -2.515873 10 H s 206 -2.295269 11 H s
54 2.277576 2 C dxy 55 2.194090 2 C dxz
236 2.175064 14 H s 186 -2.151700 9 H s
Vector 146 Occ=0.000000D+00 E= 1.601443D+00
MO Center= -1.2D-01, -3.6D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.866120 2 C s 39 -12.723460 2 C s
80 -10.393758 3 Cl s 35 5.132836 2 C s
134 5.081368 5 C s 105 4.904328 4 C s
10 4.803445 1 C s 14 -4.762358 1 C s
109 -4.645773 4 C s 53 4.561791 2 C dxx
Vector 147 Occ=0.000000D+00 E= 1.672645D+00
MO Center= -2.4D-01, -5.0D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.873162 5 C s 14 -6.044225 1 C s
134 4.834282 5 C s 10 -4.198046 1 C s
130 2.964406 5 C s 40 -2.909798 2 C px
55 2.709891 2 C dxz 6 -2.613170 1 C s
121 2.426791 4 C dxz 225 -2.320039 13 H s
Vector 148 Occ=0.000000D+00 E= 1.672706D+00
MO Center= -2.3D-01, -5.2D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.531746 4 C s 105 5.221988 4 C s
14 -4.467694 1 C s 101 3.254676 4 C s
10 -3.158614 1 C s 42 -2.892391 2 C pz
138 -2.861626 5 C s 54 -2.799191 2 C dxy
205 -2.503744 11 H s 149 -2.440991 5 C dxy
Vector 149 Occ=0.000000D+00 E= 1.674676D+00
MO Center= -1.7D-01, -3.7D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.465281 2 C s 138 5.145198 5 C s
14 5.051163 1 C s 109 4.935930 4 C s
43 -4.202036 2 C s 80 -4.096864 3 Cl s
53 -3.435694 2 C dxx 64 -3.287102 3 Cl s
35 -3.243624 2 C s 58 -2.678983 2 C dzz
Vector 150 Occ=0.000000D+00 E= 1.714257D+00
MO Center= -1.9D-01, -4.2D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 30.530672 2 C s 35 -7.364464 2 C s
56 -5.825285 2 C dyy 58 -5.319959 2 C dzz
10 -4.827536 1 C s 105 -4.840123 4 C s
134 -4.786530 5 C s 53 -4.639908 2 C dxx
109 3.147736 4 C s 14 3.113614 1 C s
Vector 151 Occ=0.000000D+00 E= 1.719465D+00
MO Center= -3.2D-01, -3.7D-01, 9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.637974 4 C s 105 -7.623692 4 C s
14 -6.437321 1 C s 10 5.674817 1 C s
101 4.556356 4 C s 119 4.145572 4 C dxx
29 -3.598766 1 C dzz 6 -3.386934 1 C s
122 3.263864 4 C dyy 175 2.884981 8 H s
Vector 152 Occ=0.000000D+00 E= 1.719505D+00
MO Center= -3.0D-01, -9.8D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.708985 5 C s 134 -7.695532 5 C s
14 -6.260510 1 C s 10 5.525685 1 C s
130 4.592633 5 C s 148 4.150278 5 C dxx
27 -3.393296 1 C dyy 6 -3.303568 1 C s
153 3.281342 5 C dzz 155 2.870925 6 H s
Vector 153 Occ=0.000000D+00 E= 1.816838D+00
MO Center= 4.7D-01, 1.0D+00, -8.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.279706 3 Cl s 39 -11.545912 2 C s
80 -8.339579 3 Cl s 93 -5.465502 3 Cl dyy
95 -5.389518 3 Cl dzz 90 -5.285608 3 Cl dxx
43 -4.130257 2 C s 14 3.507430 1 C s
109 3.502328 4 C s 138 3.511571 5 C s
Vector 154 Occ=0.000000D+00 E= 2.333486D+00
MO Center= 4.0D-01, 9.6D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.499154 1 C s 138 -2.844790 5 C s
74 1.906932 3 Cl px 71 -1.662992 3 Cl px
44 1.585852 2 C px 77 -1.141760 3 Cl px
75 -0.984324 3 Cl py 40 -0.914423 2 C px
72 0.858453 3 Cl py 45 -0.818343 2 C py
Vector 155 Occ=0.000000D+00 E= 2.333542D+00
MO Center= 4.9D-01, 9.9D-01, -7.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.662652 4 C s 138 -2.397302 5 C s
76 -1.721238 3 Cl pz 73 1.501057 3 Cl pz
46 -1.431888 2 C pz 14 -1.266865 1 C s
75 -1.089602 3 Cl py 79 1.030618 3 Cl pz
72 0.950210 3 Cl py 45 -0.905273 2 C py
Vector 156 Occ=0.000000D+00 E= 2.424903D+00
MO Center= 4.1D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.353055 1 C s 109 -3.364284 4 C s
10 3.324413 1 C s 138 -2.990276 5 C s
44 2.270133 2 C px 105 -1.758337 4 C s
134 -1.565607 5 C s 40 1.222825 2 C px
6 -1.113271 1 C s 11 1.115068 1 C px
Vector 157 Occ=0.000000D+00 E= 2.424938D+00
MO Center= 4.1D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -5.604997 5 C s 109 5.393473 4 C s
134 -2.934450 5 C s 105 2.822389 4 C s
46 -1.848589 2 C pz 45 -1.541814 2 C py
86 1.209541 3 Cl dxz 42 -0.995979 2 C pz
130 0.982928 5 C s 85 0.971840 3 Cl dxy
Vector 158 Occ=0.000000D+00 E= 2.518419D+00
MO Center= 4.3D-01, 9.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.765568 2 C s 80 -4.539419 3 Cl s
45 1.982170 2 C py 75 -1.680503 3 Cl py
41 -1.618007 2 C py 46 -1.613211 2 C pz
64 -1.556420 3 Cl s 39 1.495516 2 C s
76 1.370435 3 Cl pz 42 1.326861 2 C pz
Vector 159 Occ=0.000000D+00 E= 2.522306D+00
MO Center= 1.9D-01, 5.1D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.966914 2 C px 6 1.361160 1 C s
130 -1.365859 5 C s 41 -1.310808 2 C py
155 -1.161777 6 H s 235 1.162969 14 H s
86 1.120266 3 Cl dxz 44 1.054405 2 C px
92 -0.999288 3 Cl dxz 175 -0.947264 8 H s
Vector 160 Occ=0.000000D+00 E= 2.522329D+00
MO Center= 3.4D-01, 6.4D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.872413 2 C pz 101 -1.574162 4 C s
185 1.218714 9 H s 195 1.219734 10 H s
40 1.145861 2 C px 85 -1.058362 3 Cl dxy
41 1.009007 2 C py 46 1.004538 2 C pz
124 -0.948446 4 C dzz 91 0.936315 3 Cl dxy
Vector 161 Occ=0.000000D+00 E= 2.677922D+00
MO Center= -2.4D-01, -5.7D-01, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.255042 14 H s 155 2.028637 6 H s
205 1.933497 11 H s 215 -1.907722 12 H s
105 1.799250 4 C s 46 1.468684 2 C pz
175 -1.394876 8 H s 109 -1.300500 4 C s
165 -1.249040 7 H s 12 -1.208320 1 C py
Vector 162 Occ=0.000000D+00 E= 2.677940D+00
MO Center= -1.6D-01, -3.2D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.272405 10 H s 185 2.107330 9 H s
225 -1.836679 13 H s 175 -1.798069 8 H s
134 -1.708934 5 C s 165 1.511193 7 H s
44 -1.459136 2 C px 10 1.405813 1 C s
138 1.239137 5 C s 215 1.240367 12 H s
Vector 163 Occ=0.000000D+00 E= 2.739522D+00
MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.809213 2 C s 64 -4.767317 3 Cl s
80 -3.063710 3 Cl s 43 2.953482 2 C s
41 1.929199 2 C py 42 -1.573402 2 C pz
94 1.495265 3 Cl dyz 57 -1.433745 2 C dyz
63 1.215495 3 Cl s 75 1.192974 3 Cl py
Vector 164 Occ=0.000000D+00 E= 2.795333D+00
MO Center= -2.3D-01, -5.0D-01, 4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.951147 2 C s 64 -6.488126 3 Cl s
39 -3.881007 2 C s 14 -2.966597 1 C s
109 -2.968146 4 C s 138 -2.969991 5 C s
165 1.824035 7 H s 205 1.822989 11 H s
225 1.824305 13 H s 41 1.768048 2 C py
Vector 165 Occ=0.000000D+00 E= 2.870034D+00
MO Center= -1.5D-01, -4.4D-01, 6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.862596 5 C s 14 -3.734775 1 C s
155 -2.129708 6 H s 235 2.034779 14 H s
185 -1.606367 9 H s 134 -1.356989 5 C s
215 1.296527 12 H s 109 -1.132957 4 C s
12 1.086708 1 C py 10 1.042304 1 C s
Vector 166 Occ=0.000000D+00 E= 2.870075D+00
MO Center= -1.2D-01, -1.6D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.967544 4 C s 14 -3.465995 1 C s
175 -2.100327 8 H s 195 1.976538 10 H s
215 -1.708390 12 H s 138 -1.500574 5 C s
185 1.422425 9 H s 105 -1.387901 4 C s
13 -1.079411 1 C pz 10 0.967157 1 C s
Vector 167 Occ=0.000000D+00 E= 2.905304D+00
MO Center= -2.3D-01, -4.6D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.089804 5 C s 14 -2.789082 1 C s
225 2.109070 13 H s 40 1.914460 2 C px
165 -1.903604 7 H s 134 -1.785899 5 C s
10 1.607294 1 C s 41 -1.440358 2 C py
12 -1.297462 1 C py 137 -1.223332 5 C pz
Vector 168 Occ=0.000000D+00 E= 2.905329D+00
MO Center= -9.8D-02, -2.4D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.400778 4 C s 205 2.322631 11 H s
14 -1.973962 1 C s 105 -1.959932 4 C s
42 1.879012 2 C pz 107 1.501676 4 C py
138 -1.403745 5 C s 40 1.366581 2 C px
165 -1.347345 7 H s 207 -1.191063 11 H s
Vector 169 Occ=0.000000D+00 E= 2.908692D+00
MO Center= -2.2D-01, -4.8D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.168800 6 H s 235 -2.172827 14 H s
175 -2.155042 8 H s 185 -2.161904 9 H s
215 2.162227 12 H s 195 2.150650 10 H s
135 2.074172 5 C px 106 -2.059454 4 C px
13 -1.950364 1 C pz 12 -1.613743 1 C py
Vector 170 Occ=0.000000D+00 E= 2.911456D+00
MO Center= -3.2D-01, -7.0D-01, 5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.620018 2 C s 138 -4.023420 5 C s
14 -3.999019 1 C s 109 -3.998533 4 C s
225 -2.499756 13 H s 165 -2.485130 7 H s
205 -2.483536 11 H s 64 -2.182776 3 Cl s
134 1.692313 5 C s 10 1.680594 1 C s
Vector 171 Occ=0.000000D+00 E= 3.133728D+00
MO Center= -2.6D-01, -6.4D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.058851 1 C s 105 -3.779777 4 C s
14 -3.263180 1 C s 165 -3.251118 7 H s
109 2.437009 4 C s 205 2.428466 11 H s
40 2.005725 2 C px 215 1.924744 12 H s
185 1.867091 9 H s 235 -1.489555 14 H s
Vector 172 Occ=0.000000D+00 E= 3.133749D+00
MO Center= -3.1D-01, -6.0D-01, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.103212 5 C s 105 -3.658786 4 C s
138 -3.291902 5 C s 225 -3.278540 13 H s
109 2.361044 4 C s 205 2.352298 11 H s
175 1.936822 8 H s 195 1.886252 10 H s
42 1.521055 2 C pz 41 1.502512 2 C py
Vector 173 Occ=0.000000D+00 E= 3.186032D+00
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.103999 2 C s 64 2.421750 3 Cl s
80 -1.953911 3 Cl s 155 1.648535 6 H s
175 1.654473 8 H s 185 1.646876 9 H s
195 1.654362 10 H s 215 1.646040 12 H s
235 1.647610 14 H s 10 -1.547889 1 C s
Vector 174 Occ=0.000000D+00 E= 3.194690D+00
MO Center= -4.6D-01, -3.8D-01, 5.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 1.309480 9 H s 215 1.173219 12 H s
40 1.160874 2 C px 155 -1.142331 6 H s
123 -1.081601 4 C dyz 10 1.018472 1 C s
14 -0.917428 1 C s 28 0.913581 1 C dyz
25 -0.908228 1 C dxy 165 0.901993 7 H s
Vector 175 Occ=0.000000D+00 E= 3.194709D+00
MO Center= -4.7D-02, -7.4D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.332704 10 H s 175 1.268295 8 H s
134 1.078348 5 C s 235 -0.994983 14 H s
138 -0.963999 5 C s 225 0.954865 13 H s
41 0.900735 2 C py 42 0.854708 2 C pz
152 0.826003 5 C dyz 26 -0.743502 1 C dxz
Vector 176 Occ=0.000000D+00 E= 3.274137D+00
MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.043048 6 H s 175 -1.044228 8 H s
185 -1.043921 9 H s 195 1.045209 10 H s
215 1.044269 12 H s 235 -1.043700 14 H s
153 -0.814419 5 C dzz 119 -0.808923 4 C dxx
148 0.808320 5 C dxx 27 -0.768206 1 C dyy
Vector 177 Occ=0.000000D+00 E= 3.355362D+00
MO Center= -1.9D-01, -4.1D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.817900 2 C s 14 -1.809550 1 C s
109 -1.808833 4 C s 138 -1.810097 5 C s
10 -1.698426 1 C s 105 -1.698774 4 C s
134 -1.699454 5 C s 64 1.613089 3 Cl s
35 1.384176 2 C s 155 1.154804 6 H s
Vector 178 Occ=0.000000D+00 E= 3.408115D+00
MO Center= -8.4D-01, -5.2D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.313582 1 C s 134 -4.686470 5 C s
40 4.166721 2 C px 11 3.684761 1 C px
105 -3.624678 4 C s 6 -1.853502 1 C s
14 1.806764 1 C s 136 -1.762705 5 C py
27 -1.597531 1 C dyy 29 -1.539701 1 C dzz
Vector 179 Occ=0.000000D+00 E= 3.408141D+00
MO Center= 2.7D-01, -7.2D-01, 7.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.505552 4 C s 134 -6.894441 5 C s
42 -3.493655 2 C pz 108 -3.042201 4 C pz
41 -2.709166 2 C py 136 -2.609977 5 C py
101 -1.674205 4 C s 109 1.631214 4 C s
130 1.534978 5 C s 138 -1.496143 5 C s
Vector 180 Occ=0.000000D+00 E= 3.438111D+00
MO Center= -3.1D-01, -7.0D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.726393 12 H s 235 2.656846 14 H s
175 -2.349840 8 H s 130 -2.337844 5 C s
225 2.251653 13 H s 155 -2.235163 6 H s
6 1.990676 1 C s 165 -1.917420 7 H s
148 -1.714390 5 C dxx 27 1.543611 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.438160D+00
MO Center= -2.0D-01, -4.3D-01, 6.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.889165 9 H s 195 2.863027 10 H s
101 -2.494532 4 C s 205 2.405827 11 H s
155 -1.858532 6 H s 119 -1.770265 4 C dxx
175 -1.709268 8 H s 6 1.546334 1 C s
165 -1.491989 7 H s 29 1.466336 1 C dzz
Vector 182 Occ=0.000000D+00 E= 3.492975D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.776766 6 H s 175 -1.776923 8 H s
185 -1.775470 9 H s 195 1.775752 10 H s
215 1.776470 12 H s 235 -1.776226 14 H s
106 -1.455521 4 C px 135 1.457201 5 C px
13 -1.381945 1 C pz 102 -1.341129 4 C px
Vector 183 Occ=0.000000D+00 E= 3.515464D+00
MO Center= -4.5D-01, -4.4D-01, 6.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.794079 1 C s 109 -3.654642 4 C s
165 -2.374047 7 H s 205 2.287916 11 H s
40 -1.700050 2 C px 13 1.650657 1 C pz
44 1.584703 2 C px 9 1.320700 1 C pz
166 -1.285944 7 H s 106 1.242141 4 C px
Vector 184 Occ=0.000000D+00 E= 3.515510D+00
MO Center= -1.4D-01, -8.5D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.303639 5 C s 225 -2.690711 13 H s
109 -2.264237 4 C s 14 -2.027915 1 C s
12 1.499730 1 C py 107 1.474497 4 C py
136 -1.478203 5 C py 226 -1.457937 13 H s
132 -1.448076 5 C py 205 1.420784 11 H s
Vector 185 Occ=0.000000D+00 E= 3.524292D+00
MO Center= -2.1D-01, -4.5D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.061596 2 C s 43 4.396243 2 C s
10 -2.696299 1 C s 105 -2.700093 4 C s
134 -2.696589 5 C s 14 -2.675726 1 C s
109 -2.679788 4 C s 138 -2.667922 5 C s
41 2.071354 2 C py 42 -1.693961 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.553170D+00
MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.031495 4 C s 42 -1.643924 2 C pz
40 -1.571173 2 C px 10 -1.482312 1 C s
155 1.242648 6 H s 185 -1.129795 9 H s
205 -1.078814 11 H s 120 1.051204 4 C dxy
101 1.036614 4 C s 235 1.019239 14 H s
Vector 187 Occ=0.000000D+00 E= 3.553194D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.023061 5 C s 40 -1.570510 2 C px
10 -1.490411 1 C s 41 1.482069 2 C py
175 1.239343 8 H s 215 -1.131512 12 H s
225 -1.079153 13 H s 150 -1.051759 5 C dxz
130 1.039537 5 C s 195 1.017830 10 H s
Vector 188 Occ=0.000000D+00 E= 3.563050D+00
MO Center= -2.6D-01, -5.7D-01, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.585070 2 C s 39 8.028832 2 C s
80 -4.892962 3 Cl s 10 -3.533914 1 C s
105 -3.532267 4 C s 134 -3.541019 5 C s
14 -2.912431 1 C s 109 -2.910250 4 C s
138 -2.916068 5 C s 11 -2.292426 1 C px
Vector 189 Occ=0.000000D+00 E= 3.601548D+00
MO Center= -2.5D-01, -5.2D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.151113 4 C s 14 -1.840732 1 C s
205 1.729424 11 H s 46 -1.548547 2 C pz
135 -1.552623 5 C px 101 -1.487660 4 C s
42 1.408862 2 C pz 12 -1.376012 1 C py
8 -1.345272 1 C py 235 1.349528 14 H s
Vector 190 Occ=0.000000D+00 E= 3.601568D+00
MO Center= -1.7D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.879255 5 C s 14 -2.576388 1 C s
44 -1.577620 2 C px 225 1.580506 13 H s
106 -1.519714 4 C px 40 1.434883 2 C px
165 -1.413377 7 H s 133 -1.376577 5 C pz
9 1.354347 1 C pz 130 -1.359741 5 C s
Vector 191 Occ=0.000000D+00 E= 3.671792D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.655801 2 C s 43 -3.088792 2 C s
35 -2.255845 2 C s 165 -1.852598 7 H s
205 -1.852888 11 H s 225 -1.852748 13 H s
53 -1.787246 2 C dxx 57 -1.634868 2 C dyz
58 -1.328733 2 C dzz 103 -1.250870 4 C py
Vector 192 Occ=0.000000D+00 E= 3.694353D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.405214 1 C dxz 25 1.142371 1 C dxy
102 -1.131506 4 C px 131 1.128532 5 C px
9 -1.075544 1 C pz 121 -1.005176 4 C dxz
123 0.973956 4 C dyz 149 -0.947773 5 C dxy
8 -0.870903 1 C py 175 -0.838212 8 H s
Vector 193 Occ=0.000000D+00 E= 3.696522D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.853469 2 C s 35 2.797434 2 C s
39 -2.397786 2 C s 53 2.180667 2 C dxx
165 -2.118116 7 H s 205 -2.117144 11 H s
225 -2.120179 13 H s 132 -1.953536 5 C py
57 1.901422 2 C dyz 104 1.832240 4 C pz
Vector 194 Occ=0.000000D+00 E= 3.721989D+00
MO Center= -1.7D-01, -4.0D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.792001 9 H s 195 2.800918 10 H s
105 -2.364160 4 C s 123 -2.006540 4 C dyz
175 -1.615929 8 H s 155 -1.502310 6 H s
103 -1.381827 4 C py 119 -1.372567 4 C dxx
10 1.318720 1 C s 26 1.315319 1 C dxz
Vector 195 Occ=0.000000D+00 E= 3.722028D+00
MO Center= -2.3D-01, -4.7D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.541054 14 H s 215 -2.481476 12 H s
155 2.362107 6 H s 175 2.288898 8 H s
134 2.123190 5 C s 10 -1.965715 1 C s
25 1.617446 1 C dxy 28 -1.417126 1 C dyz
148 1.293924 5 C dxx 152 1.219178 5 C dyz
Vector 196 Occ=0.000000D+00 E= 3.737633D+00
MO Center= -2.1D-01, -4.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.440919 11 H s 54 2.234853 2 C dxy
165 -2.187112 7 H s 101 -1.950416 4 C s
175 -1.922589 8 H s 195 1.869646 10 H s
6 1.749519 1 C s 57 1.576639 2 C dyz
105 -1.423639 4 C s 215 -1.321433 12 H s
Vector 197 Occ=0.000000D+00 E= 3.737667D+00
MO Center= -2.2D-01, -4.7D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.671029 13 H s 55 2.641972 2 C dxz
130 2.139586 5 C s 155 1.848779 6 H s
185 1.707117 9 H s 235 -1.625610 14 H s
134 1.562011 5 C s 165 1.554696 7 H s
151 1.540457 5 C dyy 26 1.432893 1 C dxz
Vector 198 Occ=0.000000D+00 E= 3.789986D+00
MO Center= -5.2D-01, -6.3D-01, 9.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.686474 2 C dxz 101 -1.633561 4 C s
155 -1.573418 6 H s 58 1.536014 2 C dzz
235 -1.471110 14 H s 27 1.350468 1 C dyy
175 1.265560 8 H s 54 1.209386 2 C dxy
148 1.115328 5 C dxx 13 1.023887 1 C pz
Vector 199 Occ=0.000000D+00 E= 3.790012D+00
MO Center= 5.6D-02, -3.8D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.675795 2 C dxx 185 -1.580915 9 H s
6 -1.509509 1 C s 195 1.488296 10 H s
130 1.315039 5 C s 153 1.244206 5 C dzz
215 -1.235805 12 H s 56 -1.218339 2 C dyy
57 -1.222380 2 C dyz 106 -1.198350 4 C px
Vector 200 Occ=0.000000D+00 E= 3.849883D+00
MO Center= -6.7D-01, -5.8D-01, 6.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 1.748531 9 H s 155 1.713188 6 H s
134 1.459952 5 C s 215 -1.365852 12 H s
175 -1.282394 8 H s 105 -1.117201 4 C s
9 -1.063547 1 C pz 225 -1.066199 13 H s
8 -1.011440 1 C py 25 0.938454 1 C dxy
Vector 201 Occ=0.000000D+00 E= 3.849901D+00
MO Center= -3.0D-02, -9.6D-01, 5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.776994 10 H s 235 1.750094 14 H s
10 1.487278 1 C s 131 -1.316071 5 C px
175 -1.277740 8 H s 102 -1.230665 4 C px
40 -1.200843 2 C px 215 -1.189033 12 H s
165 -1.086001 7 H s 105 -1.040743 4 C s
Vector 202 Occ=0.000000D+00 E= 3.909007D+00
MO Center= -2.8D-01, -6.2D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.572930 1 C dxz 149 -0.536143 5 C dxy
121 -0.532877 4 C dxz 25 0.467382 1 C dxy
110 -0.447808 4 C px 139 0.447868 5 C px
17 -0.424958 1 C pz 152 -0.406297 5 C dyz
157 0.401376 6 H s 177 -0.401435 8 H s
Vector 203 Occ=0.000000D+00 E= 3.986646D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.858066 2 C s 80 3.710473 3 Cl s
45 -2.156590 2 C py 41 -1.924710 2 C py
57 1.801815 2 C dyz 46 1.759170 2 C pz
42 1.569069 2 C pz 35 -1.392488 2 C s
10 -1.355587 1 C s 105 -1.356323 4 C s
Vector 204 Occ=0.000000D+00 E= 4.013795D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.805520 4 C px 135 -0.805852 5 C px
26 0.780329 1 C dxz 13 0.763946 1 C pz
25 0.636951 1 C dxy 12 0.624257 1 C py
121 -0.615270 4 C dxz 149 -0.594694 5 C dxy
137 -0.561749 5 C pz 123 0.538377 4 C dyz
Vector 205 Occ=0.000000D+00 E= 4.030230D+00
MO Center= -3.6D-01, -3.8D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.913913 5 C s 109 -5.250396 4 C s
46 2.055196 2 C pz 45 1.964932 2 C py
134 1.859184 5 C s 14 -1.661135 1 C s
105 -1.412427 4 C s 140 1.131817 5 C py
235 -1.008856 14 H s 215 -0.994093 12 H s
Vector 206 Occ=0.000000D+00 E= 4.030255D+00
MO Center= -7.2D-02, -5.6D-01, 3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.026207 1 C s 109 -4.954619 4 C s
44 2.673315 2 C px 138 -2.071273 5 C s
10 1.889304 1 C s 15 1.436988 1 C px
105 -1.331634 4 C s 46 1.117821 2 C pz
7 -1.043012 1 C px 40 1.021990 2 C px
Vector 207 Occ=0.000000D+00 E= 4.043402D+00
MO Center= -9.9D-01, -8.5D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.331410 1 C s 134 -0.888300 5 C s
44 0.839678 2 C px 12 -0.763002 1 C py
165 -0.729178 7 H s 171 -0.726501 7 H px
195 0.701683 10 H s 137 -0.692018 5 C pz
235 0.674639 14 H s 13 0.664050 1 C pz
Vector 208 Occ=0.000000D+00 E= 4.043424D+00
MO Center= 2.1D-01, -8.5D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.278724 4 C s 134 -1.025876 5 C s
107 -0.849528 4 C py 46 -0.724823 2 C pz
205 -0.701609 11 H s 175 0.687408 8 H s
106 -0.666729 4 C px 137 -0.654011 5 C pz
213 0.652048 11 H pz 215 0.636492 12 H s
Vector 209 Occ=0.000000D+00 E= 4.109220D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.775253 2 C s 80 -3.179080 3 Cl s
57 -1.338809 2 C dyz 137 -1.017427 5 C pz
107 0.980042 4 C py 64 0.902350 3 Cl s
12 0.824059 1 C py 51 0.815521 2 C dyz
35 0.801205 2 C s 56 0.789657 2 C dyy
Vector 210 Occ=0.000000D+00 E= 4.118004D+00
MO Center= -1.9D-01, -4.9D-01, 5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.940083 5 C s 14 1.867965 1 C s
136 1.447889 5 C py 11 -1.425626 1 C px
134 1.404676 5 C s 10 -1.352616 1 C s
40 -1.022434 2 C px 226 0.840656 13 H s
166 -0.809910 7 H s 44 -0.785964 2 C px
Vector 211 Occ=0.000000D+00 E= 4.118016D+00
MO Center= -3.1D-01, -6.2D-01, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.199671 4 C s 108 1.647942 4 C pz
105 -1.592186 4 C s 14 -1.161753 1 C s
138 -1.036878 5 C s 42 0.982609 2 C pz
206 -0.953311 11 H s 11 0.888771 1 C px
101 0.879818 4 C s 10 0.842833 1 C s
Vector 212 Occ=0.000000D+00 E= 4.171412D+00
MO Center= -4.9D-01, -1.0D+00, 8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.097347 4 C px 135 -1.080223 5 C px
13 1.042894 1 C pz 12 0.842945 1 C py
137 -0.748207 5 C pz 107 -0.710091 4 C py
211 -0.582803 11 H px 231 0.574030 13 H px
173 -0.556421 7 H pz 208 0.504043 11 H px
Vector 213 Occ=0.000000D+00 E= 4.173754D+00
MO Center= -2.3D-01, -7.6D-01, 4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.838012 4 C s 14 1.759593 1 C s
44 1.706744 2 C px 105 -1.604268 4 C s
10 1.535000 1 C s 46 1.265197 2 C pz
106 0.971986 4 C px 13 0.872866 1 C pz
135 0.810244 5 C px 54 -0.752598 2 C dxy
Vector 214 Occ=0.000000D+00 E= 4.173758D+00
MO Center= -3.5D-01, -5.6D-01, 6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.071707 5 C s 134 1.812454 5 C s
45 1.436529 2 C py 46 1.163770 2 C pz
14 -1.103485 1 C s 44 -1.071813 2 C px
10 -0.964736 1 C s 109 -0.968663 4 C s
55 -0.962739 2 C dxz 137 0.903587 5 C pz
Vector 215 Occ=0.000000D+00 E= 4.189089D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.220673 3 Cl s 45 -1.681039 2 C py
80 1.650045 3 Cl s 46 1.368963 2 C pz
28 0.964776 1 C dyz 57 -0.963703 2 C dyz
90 -0.957294 3 Cl dxx 150 0.921411 5 C dxz
95 -0.908131 3 Cl dzz 120 -0.898604 4 C dxy
Vector 216 Occ=0.000000D+00 E= 4.202746D+00
MO Center= -5.2D-01, -7.2D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.075243 1 C s 138 -0.988888 5 C s
137 -0.836403 5 C pz 13 0.776234 1 C pz
12 -0.731677 1 C py 55 -0.648589 2 C dxz
26 -0.643236 1 C dxz 165 -0.621388 7 H s
163 -0.577103 6 H pz 225 0.570065 13 H s
Vector 217 Occ=0.000000D+00 E= 4.202793D+00
MO Center= 1.6D-03, -4.2D-01, 7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.188303 4 C s 107 -0.958662 4 C py
54 -0.724693 2 C dxy 205 -0.688463 11 H s
138 -0.672505 5 C s 202 0.626605 10 H py
199 -0.584713 10 H py 12 0.577262 1 C py
25 -0.578444 1 C dxy 106 -0.574446 4 C px
Vector 218 Occ=0.000000D+00 E= 4.319916D+00
MO Center= -9.5D-01, -2.9D-01, 5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.119025 1 C s 10 3.772685 1 C s
109 -2.726285 4 C s 105 -2.495595 4 C s
40 -1.466202 2 C px 138 -1.395838 5 C s
134 -1.277854 5 C s 7 -1.240140 1 C px
195 1.233641 10 H s 175 -1.185069 8 H s
Vector 219 Occ=0.000000D+00 E= 4.319941D+00
MO Center= 3.6D-01, -9.9D-01, 4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.950170 5 C s 134 3.618603 5 C s
109 -3.182862 4 C s 105 -2.915703 4 C s
185 1.274206 9 H s 215 -1.247345 12 H s
42 -1.143638 2 C pz 226 -1.098682 13 H s
41 -1.057667 2 C py 132 -0.909510 5 C py
Vector 220 Occ=0.000000D+00 E= 4.398875D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.119807 2 C s 39 6.046051 2 C s
64 -3.778520 3 Cl s 80 -3.151437 3 Cl s
14 -2.658351 1 C s 109 -2.657366 4 C s
138 -2.656677 5 C s 35 -2.048391 2 C s
41 -1.441906 2 C py 42 1.175801 2 C pz
Vector 221 Occ=0.000000D+00 E= 4.511728D+00
MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.007310 3 Cl s 43 -3.615579 2 C s
39 -2.842891 2 C s 14 -2.008513 1 C s
109 -2.009399 4 C s 138 -2.009768 5 C s
156 1.111355 6 H s 176 1.111434 8 H s
186 1.111514 9 H s 196 1.111372 10 H s
Vector 222 Occ=0.000000D+00 E= 4.603467D+00
MO Center= 4.4D-01, 9.8D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.071263 3 Cl s 63 6.835672 3 Cl s
43 -4.301868 2 C s 90 -4.295437 3 Cl dxx
93 -4.282759 3 Cl dyy 95 -4.288149 3 Cl dzz
62 -3.734066 3 Cl s 80 -3.696627 3 Cl s
84 -3.187501 3 Cl dxx 87 -3.167146 3 Cl dyy
Vector 223 Occ=0.000000D+00 E= 4.761438D+00
MO Center= -5.0D-01, -8.8D-01, -9.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.836889 5 C s 14 2.659317 1 C s
130 -1.300204 5 C s 6 1.218762 1 C s
36 1.221045 2 C px 40 1.177685 2 C px
7 1.167168 1 C px 132 -1.060376 5 C py
151 -1.045075 5 C dyy 153 -0.994102 5 C dzz
Vector 224 Occ=0.000000D+00 E= 4.761466D+00
MO Center= -3.6D-02, -3.0D-01, 9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.172959 4 C s 14 -1.741456 1 C s
101 1.454460 4 C s 138 -1.432468 5 C s
104 -1.270003 4 C pz 38 -1.182281 2 C pz
124 1.160558 4 C dzz 42 -1.140372 2 C pz
122 1.009566 4 C dyy 119 0.915925 4 C dxx
Vector 225 Occ=0.000000D+00 E= 5.047952D+00
MO Center= -7.8D-01, -2.8D-01, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.858939 1 C dyz 103 -0.844001 4 C py
8 0.810838 1 C py 117 -0.814651 4 C dyz
165 0.684796 7 H s 205 -0.668975 11 H s
19 -0.580158 1 C dxy 166 -0.555408 7 H s
206 0.542731 11 H s 169 0.511034 7 H py
Vector 226 Occ=0.000000D+00 E= 5.048023D+00
MO Center= 2.7D-02, -1.4D+00, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.820735 5 C pz 225 -0.781760 13 H s
146 -0.752030 5 C dyz 226 0.633856 13 H s
229 -0.636806 13 H py 138 -0.545775 5 C s
131 -0.529825 5 C px 9 -0.513436 1 C pz
144 -0.495102 5 C dxz 145 0.473375 5 C dyy
Vector 227 Occ=0.000000D+00 E= 5.056413D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.528567 4 C px 131 -0.528018 5 C px
198 0.517967 10 H px 238 -0.517429 14 H px
9 0.502144 1 C pz 180 0.484086 8 H pz
220 -0.481766 12 H pz 20 -0.460511 1 C dxz
113 0.459943 4 C dxx 142 -0.459487 5 C dxx
Vector 228 Occ=0.000000D+00 E= 5.155745D+00
MO Center= -9.6D-01, 2.1D-02, 4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.379096 5 C s 109 -1.864871 4 C s
55 -1.200891 2 C dxz 9 -1.059751 1 C pz
46 1.026440 2 C pz 175 -1.021477 8 H s
45 0.964221 2 C py 195 -0.946592 10 H s
54 -0.911231 2 C dxy 130 -0.912160 5 C s
Vector 229 Occ=0.000000D+00 E= 5.155787D+00
MO Center= 5.8D-01, -8.6D-01, 2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.450548 1 C s 109 -1.670606 4 C s
44 1.324517 2 C px 131 -1.142389 5 C px
215 -1.038821 12 H s 185 -0.989120 9 H s
102 -0.950571 4 C px 6 -0.939248 1 C s
53 0.883944 2 C dxx 15 0.846325 1 C px
Vector 230 Occ=0.000000D+00 E= 5.200186D+00
MO Center= -4.0D-01, -8.8D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.802121 3 Cl s 57 -1.561545 2 C dyz
64 -1.130515 3 Cl s 39 -0.992858 2 C s
165 0.959508 7 H s 205 0.959166 11 H s
225 0.960270 13 H s 28 0.949971 1 C dyz
103 0.931455 4 C py 8 0.894526 1 C py
Vector 231 Occ=0.000000D+00 E= 8.821075D+00
MO Center= -9.7D-01, -3.7D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.458888 1 C s 6 5.119290 1 C s
105 -3.473123 4 C s 134 -2.982526 5 C s
101 -2.751138 4 C s 21 -2.628105 1 C dyy
23 -2.625884 1 C dzz 18 -2.593276 1 C dxx
130 -2.362461 5 C s 29 -2.288276 1 C dzz
Vector 232 Occ=0.000000D+00 E= 8.821107D+00
MO Center= 4.2D-01, -8.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -5.734795 5 C s 105 5.450406 4 C s
130 -4.543550 5 C s 101 4.320041 4 C s
142 2.330710 5 C dxx 145 2.312695 5 C dyy
147 2.322069 5 C dzz 113 -2.216856 4 C dxx
116 -2.210982 4 C dyy 118 -2.194269 4 C dzz
Vector 233 Occ=0.000000D+00 E= 8.836341D+00
MO Center= -1.4D-01, -3.0D-01, 2.5D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.765185 2 C s 43 -8.739989 2 C s
35 5.025051 2 C s 56 -3.150468 2 C dyy
58 -3.124991 2 C dzz 53 -3.090291 2 C dxx
47 -3.029609 2 C dxx 50 -3.032124 2 C dyy
52 -3.031044 2 C dzz 10 -2.771196 1 C s
Vector 234 Occ=0.000000D+00 E= 8.873178D+00
MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.988874 2 C s 39 -5.164699 2 C s
6 -3.859664 1 C s 101 -3.862950 4 C s
130 -3.864441 5 C s 10 -3.107398 1 C s
105 -3.111404 4 C s 134 -3.113386 5 C s
14 -2.491592 1 C s 109 -2.491691 4 C s
Vector 235 Occ=0.000000D+00 E= 1.435989D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.357992 3 Cl s 63 4.873290 3 Cl s
61 -3.142875 3 Cl s 43 -2.836179 2 C s
84 -2.641927 3 Cl dxx 87 -2.643934 3 Cl dyy
89 -2.643084 3 Cl dzz 90 -2.115917 3 Cl dxx
93 -2.104068 3 Cl dyy 95 -2.109083 3 Cl dzz
Vector 236 Occ=0.000000D+00 E= 2.613014D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.854416 3 Cl px 65 2.834481 3 Cl px
71 -2.053367 3 Cl px 69 -1.851564 3 Cl py
66 -1.838633 3 Cl py 72 1.331951 3 Cl py
74 1.150120 3 Cl px 14 1.002014 1 C s
138 -0.986151 5 C s 75 -0.746048 3 Cl py
Vector 237 Occ=0.000000D+00 E= 2.613019D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.702603 3 Cl pz 67 2.683730 3 Cl pz
73 -1.944165 3 Cl pz 68 1.595309 3 Cl px
65 1.584169 3 Cl px 69 1.476575 3 Cl py
66 1.466264 3 Cl py 71 -1.147614 3 Cl px
109 -1.147641 4 C s 76 1.088963 3 Cl pz
Vector 238 Occ=0.000000D+00 E= 2.741079D+01
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.632266 3 Cl py 69 2.620078 3 Cl py
67 -2.147078 3 Cl pz 70 -2.137137 3 Cl pz
72 -2.085169 3 Cl py 39 2.023611 2 C s
43 -1.724265 2 C s 73 1.700823 3 Cl pz
75 1.613520 3 Cl py 80 1.552251 3 Cl s
Vector 239 Occ=0.000000D+00 E= 3.530335D+01
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.017926 2 C s 43 -8.900320 2 C s
6 3.386103 1 C s 101 3.385528 4 C s
130 3.383667 5 C s 14 3.103365 1 C s
109 3.102957 4 C s 138 3.103073 5 C s
53 -2.857353 2 C dxx 56 -2.842384 2 C dyy
Vector 240 Occ=0.000000D+00 E= 3.538514D+01
MO Center= -4.8D-01, -9.8D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.928656 5 C s 10 -6.097309 1 C s
130 4.159811 5 C s 6 -3.659356 1 C s
126 -3.397910 5 C s 2 2.989495 1 C s
148 -2.351264 5 C dxx 151 -2.201566 5 C dyy
153 -2.145960 5 C dzz 147 -2.084493 5 C dzz
Vector 241 Occ=0.000000D+00 E= 3.538524D+01
MO Center= -6.6D-02, -2.1D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.521027 4 C s 101 4.514342 4 C s
10 -4.479321 1 C s 97 -3.687767 4 C s
134 -3.041235 5 C s 6 -2.688856 1 C s
119 -2.485091 4 C dxx 124 -2.407008 4 C dzz
122 -2.378559 4 C dyy 116 -2.261216 4 C dyy
Vector 242 Occ=0.000000D+00 E= 3.578723D+01
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.887568 2 C s 43 -8.738530 2 C s
10 -4.612503 1 C s 105 -4.611888 4 C s
134 -4.612594 5 C s 31 -3.763327 2 C s
35 3.638919 2 C s 56 -3.082450 2 C dyy
58 -3.021064 2 C dzz 53 -2.937179 2 C dxx
Vector 243 Occ=0.000000D+00 E= 2.211357D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979146 3 Cl s 61 -1.766758 3 Cl s
59 -1.555304 3 Cl s 64 1.209644 3 Cl s
63 1.087300 3 Cl s 62 0.775312 3 Cl s
43 -0.665165 2 C s 84 -0.624937 3 Cl dxx
87 -0.625355 3 Cl dyy 89 -0.625178 3 Cl dzz
center of mass
--------------
x = 0.06722463 y = 0.14734827 z = -0.12017902
moments of inertia (a.u.)
------------------
586.509375200658 -51.385518013105 41.900374254469
-51.385518013105 497.316580704704 91.855633612940
41.900374254469 91.855633612940 535.029147627934
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.458846 -0.229423 -0.229423 -0.000000
1 0 1 0 -1.008449 -0.504225 -0.504225 0.000000
1 0 0 1 0.822320 0.411160 0.411160 -0.000000
2 2 0 0 -29.496540 -85.324708 -85.324708 141.152876
2 1 1 0 -0.455376 -11.684449 -11.684449 22.913522
2 1 0 1 0.376220 9.529070 9.529070 -18.681920
2 0 2 0 -30.280354 -105.603175 -105.603175 180.925997
2 0 1 1 0.816837 20.887202 20.887202 -40.957567
2 0 0 2 -29.955964 -97.032013 -97.032013 164.108061
Task times cpu: 10.8s wall: 10.8s
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-b3lyp-189910.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 25 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.26349177242692612
Task times cpu: 1.0s wall: 1.0s
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-b3lyp-189910.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 26 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.20579063649233142
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 98528 37481752
maximum total K-bytes 99 37482
maximum total M-bytes 1 38
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 13.2s wall: 13.2s
SLURM_JOB_ID: 261561
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
261561 eric.bylaska bsc120c 1 602 20.067
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME