Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=47529
bylaska@archive.emsl.pnl.gov:chemdb2/69/4/nwchemarrows.out-742850-2018-7-19-22:39:5
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 88254 ########################
#
# NWChemJobId: 5b51545c49db984ba28a78c9
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 19 20:17:29 2018
# - adding tag osmiles:CC(Cl)[CH2]:osmiles to input deck.
#
# - pubchem_synonyms = ['2-CHLOROPROPANE', 'Isopropyl chloride', '75-29-6', 'Propane, 2-chloro-', 'Isopropylchloride', '2-Propyl chloride', 'sec-Propyl chloride', 'Chlorodimethylmethane', 'Narcosop', 'Isoprid', 'UNII-VU39J8AJ2N', 'CCRIS 874', 'HSDB 5204'
#
# - queue_number = 88254
# - mformula = C3Cl1H6
# - name = [CH2]C(C)Cl
# - smiles = CC(Cl)[CH2]
# - csmiles = CC(Cl)[CH2]
# - InChI = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3
# - InChIKey = KKZUMAMOMRDVKA-UHFFFAOYSA-N
# - pubchem_cid = 6361
# - pubchem_smiles = CC(C)Cl
# - pubchem_iupac = 2-chloropropane
# - pubchem_synonym0 = 2-CHLOROPROPANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
#
#
# /
# /
# /
# /
# |
# /
# / H
# /
# H _______________.
# \
# \
# \
# | |
# \ |
# \ | H
# \ |
# \ | __
# \ | _/
# | | __/
# \ | __/
# \ | _/
# \____________________\/
# _/| \
# __/ | \
# __/ | \
# _/ | |
# __/ | \
# | \
# Cl | \
# | \
# | \
# |
#
#
# H
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky "
#vtag= osmiles:CC(Cl)[CH2]:osmiles
echo
start dft-pbe-C3Cl1H6-88254
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.566451 -0.306214 -0.549224
C -0.052548 -0.323679 -0.521905
Cl 0.518327 0.996968 0.756534
C 0.565029 -1.579665 -0.128784
H 0.061198 -2.237387 0.565174
H 1.596687 -1.783147 -0.372297
H -1.943776 0.690130 -0.768213
H -1.975940 -0.630450 0.406534
H -1.918903 -0.989129 -1.325184
H 0.378322 0.082793 -1.431270
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.750000 1.635000 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_Alpha_Orbital
vectors dft-pbe-C3Cl1H6-88254.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
21
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-C3Cl1H6-88254.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
22
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-C3Cl1H6-88254.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
20
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-C3Cl1H6-88254.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
21
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 88254 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we20961
program = /home/bylaska/bin/nwchem
date = Thu Jul 19 20:29:04 2018
compiled = Sun_Mar_11_17:03:11_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe-C3Cl1H6-88254.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C3Cl1H6-88254.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53438580 -0.27752907 -0.61596410
2 C 6.0000 -0.02048280 -0.29499407 -0.58864510
3 Cl 17.0000 0.55039220 1.02565293 0.68979390
4 C 6.0000 0.59709420 -1.55098007 -0.19552410
5 H 1.0000 0.09326320 -2.20870207 0.49843390
6 H 1.0000 1.62875220 -1.75446207 -0.43903710
7 H 1.0000 -1.91171080 0.71881493 -0.83495310
8 H 1.0000 -1.94387480 -0.60176507 0.33979390
9 H 1.0000 -1.88683780 -0.96044407 -1.39192410
10 H 1.0000 0.41038720 0.11147793 -1.49801010
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.4758722570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.51425
2 Stretch 1 7 1.08767
3 Stretch 1 8 1.08917
4 Stretch 1 9 1.09211
5 Stretch 2 3 1.92469
6 Stretch 2 4 1.45377
7 Stretch 2 10 1.08527
8 Stretch 4 5 1.08075
9 Stretch 4 6 1.07936
10 Bend 1 2 3 107.49416
11 Bend 1 2 4 116.07559
12 Bend 1 2 10 112.17818
13 Bend 2 1 7 111.16338
14 Bend 2 1 8 110.89241
15 Bend 2 1 9 109.16304
16 Bend 2 4 5 120.09114
17 Bend 2 4 6 120.52409
18 Bend 3 2 4 106.68984
19 Bend 3 2 10 100.47585
20 Bend 4 2 10 112.42712
21 Bend 5 4 6 118.40609
22 Bend 7 1 8 108.59915
23 Bend 7 1 9 108.52996
24 Bend 8 1 9 108.42118
25 Torsion 1 2 4 5 -30.75552
26 Torsion 1 2 4 6 160.74138
27 Torsion 3 2 1 7 55.75982
28 Torsion 3 2 1 8 -65.16127
29 Torsion 3 2 1 9 175.45016
30 Torsion 3 2 4 5 88.98774
31 Torsion 3 2 4 6 -79.51536
32 Torsion 4 2 1 7 175.06639
33 Torsion 4 2 1 8 54.14530
34 Torsion 4 2 1 9 -65.24327
35 Torsion 5 4 2 10 -161.79857
36 Torsion 6 4 2 10 29.69834
37 Torsion 7 1 2 10 -53.77352
38 Torsion 8 1 2 10 -174.69461
39 Torsion 9 1 2 10 65.91682
XYZ format geometry
-------------------
10
geometry
C -1.53438580 -0.27752907 -0.61596410
C -0.02048280 -0.29499407 -0.58864510
Cl 0.55039220 1.02565293 0.68979390
C 0.59709420 -1.55098007 -0.19552410
H 0.09326320 -2.20870207 0.49843390
H 1.62875220 -1.75446207 -0.43903710
H -1.91171080 0.71881493 -0.83495310
H -1.94387480 -0.60176507 0.33979390
H -1.88683780 -0.96044407 -1.39192410
H 0.41038720 0.11147793 -1.49801010
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.86152 | 1.51425
3 Cl | 2 C | 3.63713 | 1.92469
4 C | 2 C | 2.74723 | 1.45377
5 H | 4 C | 2.04232 | 1.08075
6 H | 4 C | 2.03970 | 1.07936
7 H | 1 C | 2.05540 | 1.08767
8 H | 1 C | 2.05823 | 1.08917
9 H | 1 C | 2.06379 | 1.09211
10 H | 2 C | 2.05086 | 1.08527
------------------------------------------------------------------------------
number of included internuclear distances: 9
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 7 H | 111.16
2 C | 1 C | 8 H | 110.89
2 C | 1 C | 9 H | 109.16
7 H | 1 C | 8 H | 108.60
7 H | 1 C | 9 H | 108.53
8 H | 1 C | 9 H | 108.42
1 C | 2 C | 3 Cl | 107.49
1 C | 2 C | 4 C | 116.08
1 C | 2 C | 10 H | 112.18
3 Cl | 2 C | 4 C | 106.69
3 Cl | 2 C | 10 H | 100.48
4 C | 2 C | 10 H | 112.43
2 C | 4 C | 5 H | 120.09
2 C | 4 C | 6 H | 120.52
5 H | 4 C | 6 H | 118.41
------------------------------------------------------------------------------
number of included internuclear angles: 15
==============================================================================
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
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53438580 -0.27752907 -0.61596410
2 C 6.0000 -0.02048280 -0.29499407 -0.58864510
3 Cl 17.0000 0.55039220 1.02565293 0.68979390
4 C 6.0000 0.59709420 -1.55098007 -0.19552410
5 H 1.0000 0.09326320 -2.20870207 0.49843390
6 H 1.0000 1.62875220 -1.75446207 -0.43903710
7 H 1.0000 -1.91171080 0.71881493 -0.83495310
8 H 1.0000 -1.94387480 -0.60176507 0.33979390
9 H 1.0000 -1.88683780 -0.96044407 -1.39192410
10 H 1.0000 0.41038720 0.11147793 -1.49801010
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.4758722570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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: -575.48431036
Non-variational initial energy
------------------------------
Total energy = -577.511226
1-e energy = -1095.757121
2-e energy = 363.770022
HOMO = -0.185140
LUMO = 0.030033
Time after variat. SCF: 2.9
Time prior to 1st pass: 2.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7051375861 -7.32D+02 4.60D-03 3.65D-01 19.6
4.08D-03 3.66D-01
d= 0,ls=0.0,diis 2 -577.6202809372 8.49D-02 5.76D-03 2.63D-01 36.3
5.05D-03 2.66D-01
d= 0,ls=0.0,diis 3 -577.6667730651 -4.65D-02 3.14D-03 1.78D-01 53.0
2.46D-03 1.73D-01
d= 0,ls=0.0,diis 4 -577.7693316894 -1.03D-01 3.12D-04 1.04D-03 70.9
2.74D-04 1.17D-03
d= 0,ls=0.0,diis 5 -577.7695242711 -1.93D-04 1.75D-04 7.52D-04 88.7
1.50D-04 6.52D-04
Resetting Diis
d= 0,ls=0.0,diis 6 -577.7698438714 -3.20D-04 4.18D-05 3.23D-05 106.6
3.81D-05 3.59D-05
d= 0,ls=0.0,diis 7 -577.7698655207 -2.16D-05 2.62D-05 3.51D-06 124.4
2.20D-05 2.49D-06
d= 0,ls=0.0,diis 8 -577.7698637481 1.77D-06 1.40D-05 6.81D-06 142.2
1.23D-05 6.87D-06
d= 0,ls=0.0,diis 9 -577.7698673407 -3.59D-06 4.48D-06 1.26D-07 160.1
3.99D-06 5.74D-08
d= 0,ls=0.0,diis 10 -577.7698673856 -4.49D-08 2.01D-06 1.87D-08 177.9
2.01D-06 3.24D-08
Total DFT energy = -577.769867385565
One electron energy = -1099.473432972041
Coulomb energy = 413.572723580499
Exchange-Corr. energy = -46.345030251038
Nuclear repulsion energy = 154.475872257015
Numeric. integr. density = 40.999988974605
Total iterative time = 175.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006720D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.957462D+00
MO Center= -2.0D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565882 2 C s 31 0.451144 2 C s
39 0.093016 2 C s 43 -0.035254 2 C s
35 0.026831 2 C s 53 -0.026109 2 C dxx
56 -0.025500 2 C dyy
Vector 3 Occ=1.000000D+00 E=-9.917511D+00
MO Center= 6.0D-01, -1.6D+00, -2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565476 4 C s 97 0.451053 4 C s
105 0.068502 4 C s 101 0.038112 4 C s
Vector 4 Occ=1.000000D+00 E=-9.891835D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565752 1 C s 2 0.451028 1 C s
10 0.070830 1 C s 6 0.036232 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164456D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612432 3 Cl s 61 0.499590 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991595D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.915955 3 Cl py 67 0.771499 3 Cl pz
65 0.288036 3 Cl px 69 0.247108 3 Cl py
70 0.208138 3 Cl pz 68 0.077711 3 Cl px
72 0.040700 3 Cl py 73 0.034275 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980274D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.757720 3 Cl py 65 0.747372 3 Cl px
67 0.620582 3 Cl pz 69 -0.204351 3 Cl py
68 0.201563 3 Cl px 70 0.167369 3 Cl pz
72 -0.033371 3 Cl py 71 0.032905 3 Cl px
73 0.027323 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979599D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.936104 3 Cl px 67 -0.732970 3 Cl pz
66 0.323009 3 Cl py 68 0.252458 3 Cl px
70 -0.197674 3 Cl pz 69 0.087113 3 Cl py
71 0.041187 3 Cl px 73 -0.032258 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.811450D-01
MO Center= 1.0D-01, 3.3D-02, -7.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.432614 3 Cl s 35 0.323019 2 C s
62 -0.240226 3 Cl s 101 0.182969 4 C s
6 0.155284 1 C s 64 0.154569 3 Cl s
61 -0.132984 3 Cl s 31 -0.110463 2 C s
30 -0.075052 2 C s 80 0.067346 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.936862D-01
MO Center= 8.6D-02, 1.8D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.561910 3 Cl s 62 -0.310065 3 Cl s
64 0.229683 3 Cl s 6 -0.200986 1 C s
101 -0.199281 4 C s 61 -0.170965 3 Cl s
35 -0.167520 2 C s 43 0.108244 2 C s
109 -0.087862 4 C s 60 0.083380 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.405000D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.342058 4 C s 6 0.336219 1 C s
2 -0.119965 1 C s 97 0.117039 4 C s
10 0.113072 1 C s 105 -0.107836 4 C s
36 -0.102495 2 C px 1 -0.081429 1 C s
146 0.080664 7 H s 96 0.079113 4 C s
Vector 12 Occ=1.000000D+00 E=-5.343737D-01
MO Center= -5.9D-02, -6.2D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.329004 2 C s 101 -0.217976 4 C s
6 -0.161435 1 C s 63 -0.159719 3 Cl s
176 0.133863 10 H s 175 0.108984 10 H s
126 -0.105422 5 H s 31 -0.102798 2 C s
64 -0.101850 3 Cl s 103 0.094919 4 C py
Vector 13 Occ=1.000000D+00 E=-4.424926D-01
MO Center= 4.3D-02, -7.7D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.183577 4 C px 136 0.160671 6 H s
43 0.151434 2 C s 38 -0.148212 2 C pz
98 0.130379 4 C px 135 0.115693 6 H s
176 0.114984 10 H s 34 -0.102092 2 C pz
146 0.101589 7 H s 9 -0.098099 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.088784D-01
MO Center= -5.8D-01, -2.0D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171751 1 C py 37 0.165294 2 C py
166 -0.159453 9 H s 64 -0.144398 3 Cl s
76 -0.142411 3 Cl pz 75 -0.135436 3 Cl py
4 0.120875 1 C py 63 -0.116279 3 Cl s
74 -0.111272 3 Cl px 165 -0.110320 9 H s
Vector 15 Occ=1.000000D+00 E=-3.984709D-01
MO Center= -2.8D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.185915 4 C py 126 -0.161985 5 H s
36 0.155626 2 C px 156 0.141398 8 H s
7 -0.137993 1 C px 99 0.127641 4 C py
125 -0.118871 5 H s 75 -0.115302 3 Cl py
9 0.111438 1 C pz 38 0.110680 2 C pz
Vector 16 Occ=1.000000D+00 E=-3.499622D-01
MO Center= -3.3D-01, -5.7D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.173859 2 C px 7 0.166786 1 C px
75 0.143804 3 Cl py 9 0.135131 1 C pz
102 0.132073 4 C px 136 0.128503 6 H s
40 -0.123620 2 C px 104 -0.119103 4 C pz
32 -0.116700 2 C px 76 0.115935 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-3.406072D-01
MO Center= -8.7D-01, -2.3D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192582 1 C py 146 0.172056 7 H s
76 0.156330 3 Cl pz 156 -0.150724 8 H s
37 -0.145734 2 C py 4 0.138466 1 C py
12 0.134164 1 C py 43 -0.129487 2 C s
145 0.122695 7 H s 103 0.121327 4 C py
Vector 18 Occ=1.000000D+00 E=-3.325491D-01
MO Center= -5.0D-01, -2.6D-01, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.215623 3 Cl py 9 0.149069 1 C pz
166 -0.149435 9 H s 66 -0.137554 3 Cl py
38 -0.132747 2 C pz 102 -0.130132 4 C px
156 0.120989 8 H s 78 0.109291 3 Cl py
43 0.107525 2 C s 5 0.106850 1 C pz
Vector 19 Occ=1.000000D+00 E=-2.632422D-01
MO Center= 4.7D-01, 7.4D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.349947 3 Cl px 76 0.290260 3 Cl pz
75 -0.272012 3 Cl py 77 0.226376 3 Cl px
65 -0.216914 3 Cl px 78 -0.184087 3 Cl py
79 0.183674 3 Cl pz 67 -0.180925 3 Cl pz
66 0.167266 3 Cl py 71 0.162023 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.559025D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.402548 3 Cl px 76 -0.331955 3 Cl pz
77 0.266682 3 Cl px 65 -0.249022 3 Cl px
79 -0.221171 3 Cl pz 67 0.205258 3 Cl pz
71 0.186295 3 Cl px 75 0.158995 3 Cl py
73 -0.153516 3 Cl pz 176 -0.113377 10 H s
Vector 21 Occ=1.000000D+00 E=-2.014134D-01
MO Center= 5.3D-01, -9.3D-01, -5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302715 4 C pz 108 0.301194 4 C pz
75 0.292890 3 Cl py 43 0.267663 2 C s
78 0.209434 3 Cl py 80 -0.195492 3 Cl s
100 0.191759 4 C pz 107 0.191995 4 C py
103 0.190907 4 C py 66 -0.179455 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.163293D-02
MO Center= 2.2D-01, 2.0D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.137237 2 C s 80 -1.492236 3 Cl s
45 0.704648 2 C py 46 0.599287 2 C pz
178 -0.513750 10 H s 39 0.445370 2 C s
83 0.444730 3 Cl pz 82 0.396653 3 Cl py
44 0.371296 2 C px 41 0.337986 2 C py
Vector 23 Occ=0.000000D+00 E=-1.918606D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.537078 1 C s 168 -1.135435 9 H s
109 1.057951 4 C s 178 -1.028223 10 H s
128 -0.748552 5 H s 138 -0.744022 6 H s
44 0.722605 2 C px 43 -0.684668 2 C s
46 -0.644213 2 C pz 148 -0.553023 7 H s
Vector 24 Occ=0.000000D+00 E= 3.212388D-03
MO Center= -4.3D-01, -1.1D+00, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.533475 10 H s 43 2.420363 2 C s
14 -1.882023 1 C s 128 1.593160 5 H s
158 1.163875 8 H s 46 -0.952568 2 C pz
109 -0.671614 4 C s 45 0.565815 2 C py
177 -0.562550 10 H s 39 0.322070 2 C s
Vector 25 Occ=0.000000D+00 E= 4.821315D-03
MO Center= -6.9D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.267168 1 C s 109 -1.986979 4 C s
138 1.995840 6 H s 43 -1.402636 2 C s
148 -1.336550 7 H s 128 0.951631 5 H s
158 -0.915023 8 H s 168 -0.738376 9 H s
110 -0.630815 4 C px 44 0.480492 2 C px
Vector 26 Occ=0.000000D+00 E= 2.258163D-02
MO Center= -1.1D+00, -1.3D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.985490 9 H s 148 -2.134173 7 H s
158 -1.102646 8 H s 16 1.025600 1 C py
14 -0.943706 1 C s 109 0.913076 4 C s
44 -0.886873 2 C px 43 -0.788583 2 C s
80 0.736969 3 Cl s 17 0.678297 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.333047D-02
MO Center= -2.6D-01, -8.5D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.286527 2 C s 14 -4.576683 1 C s
109 -3.888603 4 C s 138 3.469275 6 H s
178 -2.918408 10 H s 128 -2.561761 5 H s
148 1.618988 7 H s 112 1.492912 4 C pz
46 -1.431405 2 C pz 15 -1.406022 1 C px
Vector 28 Occ=0.000000D+00 E= 4.257011D-02
MO Center= -9.4D-01, -6.7D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.771814 2 C s 128 3.622248 5 H s
148 3.423014 7 H s 158 -3.402342 8 H s
109 -3.337792 4 C s 138 -3.110036 6 H s
110 2.653654 4 C px 16 -1.771337 1 C py
44 -1.335613 2 C px 46 1.188614 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.298113D-02
MO Center= 9.0D-02, 8.4D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.084135 2 C s 109 -7.036995 4 C s
14 -5.105067 1 C s 168 -3.799474 9 H s
178 3.085817 10 H s 46 2.579887 2 C pz
158 2.543988 8 H s 17 -2.271332 1 C pz
45 -2.091262 2 C py 15 -1.927534 1 C px
Vector 30 Occ=0.000000D+00 E= 6.586758D-02
MO Center= -4.6D-01, -5.9D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.421083 2 C s 14 -7.215520 1 C s
109 -3.953472 4 C s 44 -3.742507 2 C px
15 -2.854785 1 C px 178 2.295391 10 H s
80 -2.165806 3 Cl s 128 2.086925 5 H s
46 2.005128 2 C pz 110 1.908811 4 C px
Vector 31 Occ=0.000000D+00 E= 6.785258D-02
MO Center= -3.6D-01, -8.3D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.996126 2 C s 14 -7.171758 1 C s
109 -7.066178 4 C s 45 -4.250255 2 C py
158 2.401429 8 H s 16 2.235018 1 C py
111 -2.094321 4 C py 44 -1.985797 2 C px
178 1.893224 10 H s 110 1.691860 4 C px
Vector 32 Occ=0.000000D+00 E= 8.180562D-02
MO Center= 4.5D-02, 2.3D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.152881 2 C s 14 -8.834873 1 C s
109 -7.045355 4 C s 15 -2.986253 1 C px
46 2.949351 2 C pz 178 2.893880 10 H s
138 -2.490369 6 H s 110 2.305966 4 C px
111 -2.277782 4 C py 45 -2.206761 2 C py
Vector 33 Occ=0.000000D+00 E= 8.827666D-02
MO Center= 8.1D-03, -4.1D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.919662 4 C s 45 4.219944 2 C py
44 -4.179110 2 C px 14 -3.766573 1 C s
43 -2.522633 2 C s 128 -2.067571 5 H s
158 1.489505 8 H s 105 1.408419 4 C s
16 -1.265461 1 C py 138 1.227027 6 H s
Vector 34 Occ=0.000000D+00 E= 1.040385D-01
MO Center= -1.9D-01, -3.1D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.668441 4 C s 43 -9.730677 2 C s
14 -7.254505 1 C s 44 -5.785359 2 C px
46 -5.742283 2 C pz 45 4.936830 2 C py
80 4.162171 3 Cl s 111 4.054733 4 C py
15 -3.755338 1 C px 158 -2.981098 8 H s
Vector 35 Occ=0.000000D+00 E= 1.056722D-01
MO Center= 2.0D-01, -3.1D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.316149 1 C s 44 4.921064 2 C px
46 -3.493431 2 C pz 111 -3.187500 4 C py
80 3.147223 3 Cl s 109 -3.100008 4 C s
112 2.987210 4 C pz 128 -2.698396 5 H s
178 -2.094460 10 H s 15 2.069491 1 C px
Vector 36 Occ=0.000000D+00 E= 1.081581D-01
MO Center= -5.4D-01, 4.2D-02, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.337352 1 C s 43 -8.245301 2 C s
45 -4.772134 2 C py 80 3.570134 3 Cl s
168 -2.418047 9 H s 178 1.764720 10 H s
83 -1.590871 3 Cl pz 15 1.574336 1 C px
138 -1.504677 6 H s 16 1.399406 1 C py
Vector 37 Occ=0.000000D+00 E= 1.115322D-01
MO Center= 4.2D-01, 3.4D-01, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.655705 2 C s 80 -7.191347 3 Cl s
109 -5.086709 4 C s 46 3.830903 2 C pz
138 -2.662089 6 H s 105 -2.618754 4 C s
82 2.224539 3 Cl py 83 2.170171 3 Cl pz
17 -2.134913 1 C pz 168 -1.988035 9 H s
Vector 38 Occ=0.000000D+00 E= 1.153081D-01
MO Center= 4.8D-01, -2.2D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.248737 4 C s 14 -8.736117 1 C s
43 -8.494975 2 C s 44 -7.269548 2 C px
111 5.109463 4 C py 46 -2.762752 2 C pz
16 -2.699674 1 C py 80 2.656939 3 Cl s
15 -2.551635 1 C px 138 -2.035840 6 H s
Vector 39 Occ=0.000000D+00 E= 1.241081D-01
MO Center= -1.3D-01, -1.1D+00, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.972699 1 C s 43 -11.125071 2 C s
128 -5.707175 5 H s 109 5.229036 4 C s
178 4.397509 10 H s 44 3.783550 2 C px
111 -2.413256 4 C py 158 -1.953583 8 H s
110 -1.887823 4 C px 112 1.603782 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.276248D-01
MO Center= -3.2D-01, -1.0D+00, -9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.867443 1 C s 138 4.866056 6 H s
158 -4.517110 8 H s 148 -3.359484 7 H s
110 -3.202779 4 C px 15 -3.003311 1 C px
128 2.964367 5 H s 109 -2.785474 4 C s
111 2.249513 4 C py 105 1.643362 4 C s
Vector 41 Occ=0.000000D+00 E= 1.367013D-01
MO Center= -6.2D-03, -5.0D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.527645 1 C s 109 -12.269784 4 C s
44 9.047144 2 C px 15 5.648400 1 C px
46 -5.324233 2 C pz 178 -4.413196 10 H s
43 -4.272892 2 C s 148 3.718128 7 H s
111 -3.675001 4 C py 112 3.291677 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.404563D-01
MO Center= -3.4D-01, -1.0D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.011088 2 C s 14 -20.050013 1 C s
138 7.373624 6 H s 128 -6.767728 5 H s
15 -5.428661 1 C px 110 -5.406885 4 C px
178 -4.739038 10 H s 109 -4.596741 4 C s
112 3.956508 4 C pz 111 -2.243882 4 C py
Vector 43 Occ=0.000000D+00 E= 1.478558D-01
MO Center= -1.5D+00, -4.0D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.601847 4 C s 43 -9.248662 2 C s
168 6.971397 9 H s 110 -6.152221 4 C px
148 -5.992770 7 H s 46 -5.893563 2 C pz
16 5.153961 1 C py 138 4.972210 6 H s
128 -3.970877 5 H s 178 -3.661656 10 H s
Vector 44 Occ=0.000000D+00 E= 1.535139D-01
MO Center= -1.3D+00, -3.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.527559 2 C s 109 -18.848282 4 C s
14 -17.272742 1 C s 158 -7.217562 8 H s
80 -6.672940 3 Cl s 44 -5.264234 2 C px
17 5.024463 1 C pz 148 4.699003 7 H s
168 4.550949 9 H s 110 4.385202 4 C px
Vector 45 Occ=0.000000D+00 E= 1.652924D-01
MO Center= -6.8D-01, -4.0D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.619147 2 C s 109 -13.967069 4 C s
14 -9.203308 1 C s 45 -4.966402 2 C py
46 4.531390 2 C pz 178 4.179901 10 H s
111 -3.340563 4 C py 158 2.694390 8 H s
128 -2.315267 5 H s 138 2.085570 6 H s
Vector 46 Occ=0.000000D+00 E= 1.799797D-01
MO Center= -3.7D-01, -5.7D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.172109 1 C s 43 -13.301573 2 C s
44 10.262246 2 C px 109 -6.210426 4 C s
45 -5.391769 2 C py 15 4.934492 1 C px
80 3.643490 3 Cl s 112 3.342879 4 C pz
128 -3.257698 5 H s 127 -2.980548 5 H s
Vector 47 Occ=0.000000D+00 E= 1.928970D-01
MO Center= -7.0D-01, -6.6D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.618428 2 C s 109 -21.530696 4 C s
14 -17.543525 1 C s 110 8.373688 4 C px
46 7.138477 2 C pz 45 -5.602709 2 C py
44 -5.404646 2 C px 138 -5.203057 6 H s
80 -4.766244 3 Cl s 15 -4.438178 1 C px
Vector 48 Occ=0.000000D+00 E= 2.159661D-01
MO Center= 3.4D-01, -2.9D-02, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.416005 4 C s 80 -18.436452 3 Cl s
45 9.845179 2 C py 43 -5.236612 2 C s
46 4.934830 2 C pz 82 4.176578 3 Cl py
168 3.991708 9 H s 111 3.868920 4 C py
83 3.831641 3 Cl pz 64 3.496474 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.331903D-01
MO Center= 1.8D-01, -6.4D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.091489 2 C s 109 -12.702802 4 C s
44 7.489697 2 C px 80 -5.992549 3 Cl s
111 -5.360944 4 C py 128 -4.516155 5 H s
112 4.087431 4 C pz 45 -3.676171 2 C py
16 3.356411 1 C py 177 -2.771800 10 H s
Vector 50 Occ=0.000000D+00 E= 2.522391D-01
MO Center= -6.0D-01, -5.8D-02, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.543353 2 C s 14 -23.107456 1 C s
109 -12.670049 4 C s 10 -8.291127 1 C s
39 7.131687 2 C s 178 -5.420315 10 H s
148 3.886992 7 H s 177 -3.797570 10 H s
147 3.412796 7 H s 105 -3.144827 4 C s
Vector 51 Occ=0.000000D+00 E= 2.550487D-01
MO Center= 1.7D-02, -8.8D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.816183 4 C s 14 -11.087485 1 C s
110 -9.749875 4 C px 46 -7.109204 2 C pz
138 6.561211 6 H s 15 -4.743233 1 C px
45 4.726811 2 C py 178 -4.281520 10 H s
137 3.774785 6 H s 16 3.270532 1 C py
Vector 52 Occ=0.000000D+00 E= 2.953816D-01
MO Center= -6.3D-01, -2.5D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.857682 2 C s 109 -19.474996 4 C s
80 -17.142799 3 Cl s 46 6.845760 2 C pz
14 6.014737 1 C s 157 -5.110252 8 H s
177 -4.946852 10 H s 111 -4.216105 4 C py
110 3.637862 4 C px 167 -3.534754 9 H s
Vector 53 Occ=0.000000D+00 E= 3.538391D-01
MO Center= -3.5D-01, -1.6D-01, -9.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.390002 2 C s 10 5.942789 1 C s
105 -5.262518 4 C s 14 4.876502 1 C s
44 3.394315 2 C px 109 3.013691 4 C s
110 -2.855983 4 C px 80 2.437767 3 Cl s
167 -2.260252 9 H s 46 -2.125006 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.596351D-01
MO Center= 3.7D-01, 3.9D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.814148 2 C s 80 -5.677992 3 Cl s
105 -5.409502 4 C s 46 3.806720 2 C pz
109 -3.674686 4 C s 14 -2.571625 1 C s
44 -2.422824 2 C px 82 2.363871 3 Cl py
10 -2.213922 1 C s 101 1.945763 4 C s
Vector 55 Occ=0.000000D+00 E= 3.827729D-01
MO Center= 4.7D-01, 9.0D-01, 7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.372952 2 C s 109 -5.831420 4 C s
39 -5.517606 2 C s 14 -4.484147 1 C s
64 3.665458 3 Cl s 178 -3.220607 10 H s
46 -3.182134 2 C pz 105 2.698558 4 C s
44 2.222412 2 C px 138 2.209282 6 H s
Vector 56 Occ=0.000000D+00 E= 3.941027D-01
MO Center= -3.4D-01, -3.7D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.234044 4 C s 43 -15.539872 2 C s
45 4.232248 2 C py 110 -3.760713 4 C px
46 -3.649186 2 C pz 10 3.392909 1 C s
157 2.900023 8 H s 158 2.784898 8 H s
17 -2.582669 1 C pz 128 -2.525384 5 H s
Vector 57 Occ=0.000000D+00 E= 3.979566D-01
MO Center= -5.6D-01, -8.3D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.847369 1 C s 128 4.621122 5 H s
43 4.460077 2 C s 80 -4.167118 3 Cl s
110 4.124850 4 C px 138 -3.688270 6 H s
39 -3.618746 2 C s 112 -3.493475 4 C pz
147 -3.272498 7 H s 109 3.234221 4 C s
Vector 58 Occ=0.000000D+00 E= 4.134925D-01
MO Center= 1.6D-02, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.363838 1 C s 43 -7.289643 2 C s
109 5.780825 4 C s 39 5.046206 2 C s
10 -4.368058 1 C s 46 -3.046980 2 C pz
105 -2.763313 4 C s 44 2.511536 2 C px
178 -2.138538 10 H s 64 -2.118070 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.275120D-01
MO Center= -3.2D-01, 9.4D-02, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.055085 4 C s 14 8.725694 1 C s
10 -5.221851 1 C s 44 4.597007 2 C px
105 2.832961 4 C s 15 2.116751 1 C px
45 -1.932077 2 C py 64 1.731292 3 Cl s
40 -1.717342 2 C px 16 1.647302 1 C py
Vector 60 Occ=0.000000D+00 E= 4.362358D-01
MO Center= 2.4D-02, 3.6D-01, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.312917 4 C s 39 6.104253 2 C s
43 4.873900 2 C s 14 -2.702882 1 C s
109 2.183404 4 C s 10 -2.164671 1 C s
80 -1.946437 3 Cl s 177 -1.898423 10 H s
101 1.815079 4 C s 178 -1.716143 10 H s
Vector 61 Occ=0.000000D+00 E= 4.435556D-01
MO Center= 3.9D-01, 5.5D-02, 2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.651393 2 C s 14 -13.281898 1 C s
109 -4.907484 4 C s 44 -4.644205 2 C px
46 3.178920 2 C pz 39 -2.988997 2 C s
80 -2.985431 3 Cl s 15 -2.908172 1 C px
105 -2.408541 4 C s 178 2.079742 10 H s
Vector 62 Occ=0.000000D+00 E= 4.480767D-01
MO Center= -1.3D-01, -6.6D-01, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.303149 2 C s 109 -7.416997 4 C s
80 -6.245851 3 Cl s 39 -4.834183 2 C s
46 3.577262 2 C pz 14 -3.365199 1 C s
111 -3.367640 4 C py 45 -2.586827 2 C py
128 -2.136161 5 H s 127 -1.954544 5 H s
Vector 63 Occ=0.000000D+00 E= 4.568200D-01
MO Center= 7.6D-02, 4.0D-02, 6.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.496866 1 C s 109 -5.348410 4 C s
46 5.259542 2 C pz 39 -4.994328 2 C s
178 3.851710 10 H s 45 -3.245598 2 C py
105 2.874021 4 C s 177 2.782931 10 H s
10 2.643305 1 C s 110 2.488894 4 C px
Vector 64 Occ=0.000000D+00 E= 4.759962D-01
MO Center= 4.0D-01, -1.2D+00, -6.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.338952 1 C s 105 -4.160793 4 C s
46 4.000481 2 C pz 39 -3.783480 2 C s
138 -3.373814 6 H s 80 -2.938406 3 Cl s
43 2.910311 2 C s 109 2.773237 4 C s
110 2.541066 4 C px 178 2.135285 10 H s
Vector 65 Occ=0.000000D+00 E= 4.931514D-01
MO Center= -4.3D-01, -2.7D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.253270 2 C s 43 7.614635 2 C s
10 -6.612781 1 C s 105 -3.191225 4 C s
80 -3.120093 3 Cl s 16 -3.041512 1 C py
110 2.811391 4 C px 109 -2.474793 4 C s
35 -2.439625 2 C s 148 2.387952 7 H s
Vector 66 Occ=0.000000D+00 E= 4.999500D-01
MO Center= -3.6D-01, -9.0D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.446562 4 C s 43 5.762269 2 C s
10 5.549811 1 C s 80 -5.168925 3 Cl s
109 -3.246244 4 C s 64 2.810330 3 Cl s
101 -2.216961 4 C s 127 -2.184701 5 H s
168 2.150034 9 H s 39 -2.052049 2 C s
Vector 67 Occ=0.000000D+00 E= 5.131315D-01
MO Center= 3.9D-01, -8.1D-01, -9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.396325 2 C s 14 10.950427 1 C s
39 8.192769 2 C s 105 4.072014 4 C s
10 -2.971613 1 C s 44 2.490675 2 C px
35 -2.187972 2 C s 106 2.064683 4 C px
15 1.893533 1 C px 137 -1.856495 6 H s
Vector 68 Occ=0.000000D+00 E= 5.181733D-01
MO Center= -6.4D-01, -7.9D-01, -6.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.498017 2 C s 10 6.144501 1 C s
105 -3.921714 4 C s 14 3.159173 1 C s
13 -2.641743 1 C pz 80 2.549397 3 Cl s
167 -2.290420 9 H s 128 -2.254497 5 H s
147 -2.226639 7 H s 109 2.178669 4 C s
Vector 69 Occ=0.000000D+00 E= 5.267589D-01
MO Center= -1.0D+00, 1.0D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.980448 1 C s 43 -4.978723 2 C s
105 3.519429 4 C s 39 -3.444739 2 C s
148 3.407495 7 H s 14 2.999730 1 C s
177 2.506098 10 H s 147 -2.444599 7 H s
15 2.223834 1 C px 12 2.019626 1 C py
Vector 70 Occ=0.000000D+00 E= 5.356843D-01
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.434442 2 C s 80 -5.250013 3 Cl s
44 3.317114 2 C px 14 3.111884 1 C s
105 2.898142 4 C s 109 -2.693188 4 C s
137 -2.458012 6 H s 39 2.072180 2 C s
46 2.021508 2 C pz 41 1.779081 2 C py
Vector 71 Occ=0.000000D+00 E= 5.428331D-01
MO Center= -1.0D+00, -3.4D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.445030 2 C s 109 -7.456673 4 C s
39 5.565220 2 C s 105 -4.899110 4 C s
110 3.011004 4 C px 11 -2.785837 1 C px
12 -2.707116 1 C py 167 -2.703418 9 H s
64 -2.622249 3 Cl s 46 2.435368 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.479387D-01
MO Center= -9.0D-01, -2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.736550 2 C s 109 -6.750964 4 C s
14 -6.513219 1 C s 80 5.427629 3 Cl s
64 -4.993300 3 Cl s 10 -4.757938 1 C s
39 -3.765746 2 C s 44 -3.490380 2 C px
15 -3.369118 1 C px 128 2.994213 5 H s
Vector 73 Occ=0.000000D+00 E= 5.589003D-01
MO Center= -1.7D-01, -3.8D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.583368 2 C s 14 -17.892019 1 C s
39 12.027907 2 C s 109 -11.221027 4 C s
10 -6.645419 1 C s 177 -6.071036 10 H s
105 -4.506862 4 C s 80 -4.104873 3 Cl s
64 -3.999977 3 Cl s 11 -2.717225 1 C px
Vector 74 Occ=0.000000D+00 E= 5.863898D-01
MO Center= 5.9D-01, -1.3D+00, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.412397 2 C s 39 -5.806033 2 C s
110 5.802736 4 C px 46 5.022255 2 C pz
44 -4.926935 2 C px 137 -4.813021 6 H s
109 -4.320460 4 C s 127 4.295000 5 H s
14 -3.956581 1 C s 106 3.394081 4 C px
Vector 75 Occ=0.000000D+00 E= 5.908768D-01
MO Center= -6.4D-01, -2.0D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.513412 2 C s 109 -15.421311 4 C s
10 7.649010 1 C s 14 7.651781 1 C s
64 -6.783287 3 Cl s 157 -4.710395 8 H s
45 -4.116709 2 C py 167 -3.439267 9 H s
111 -2.955721 4 C py 177 -2.941520 10 H s
Vector 76 Occ=0.000000D+00 E= 6.163355D-01
MO Center= -1.6D-01, -3.2D-01, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.370942 2 C s 80 -11.578526 3 Cl s
105 -8.907776 4 C s 39 7.863232 2 C s
10 6.550086 1 C s 45 4.321541 2 C py
107 -4.074829 4 C py 157 -3.968555 8 H s
46 3.717521 2 C pz 41 -3.576526 2 C py
Vector 77 Occ=0.000000D+00 E= 6.517649D-01
MO Center= 5.9D-03, -5.1D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.876122 2 C s 109 -15.377742 4 C s
39 -11.399326 2 C s 105 8.050033 4 C s
80 -6.038893 3 Cl s 14 5.040986 1 C s
46 4.225164 2 C pz 111 -3.836023 4 C py
110 3.754194 4 C px 10 -3.689258 1 C s
Vector 78 Occ=0.000000D+00 E= 6.662474D-01
MO Center= -4.8D-01, -5.0D-01, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.987524 2 C s 39 -13.977600 2 C s
14 -10.800928 1 C s 10 10.605946 1 C s
109 -9.729908 4 C s 40 4.181348 2 C px
35 3.651367 2 C s 44 -3.390098 2 C px
11 2.858707 1 C px 105 2.678132 4 C s
Vector 79 Occ=0.000000D+00 E= 7.109862D-01
MO Center= -2.1D-01, 1.1D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.187762 2 C s 39 -12.299544 2 C s
14 -11.257543 1 C s 10 6.958794 1 C s
105 4.685758 4 C s 109 -4.436325 4 C s
35 3.408092 2 C s 11 2.482135 1 C px
15 -2.439258 1 C px 58 2.004001 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.306370D-01
MO Center= -1.8D-01, -6.2D-01, -5.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.979293 1 C s 39 3.838753 2 C s
105 -3.648153 4 C s 109 3.467682 4 C s
43 -2.223554 2 C s 106 -2.172490 4 C px
80 -2.132293 3 Cl s 12 1.784502 1 C py
136 1.783751 6 H s 147 -1.760701 7 H s
Vector 81 Occ=0.000000D+00 E= 7.554588D-01
MO Center= -3.0D-01, -2.4D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.726496 1 C s 10 5.285625 1 C s
39 -3.269064 2 C s 6 -1.845983 1 C s
80 1.808154 3 Cl s 105 -1.535350 4 C s
110 -1.514412 4 C px 11 1.429755 1 C px
46 -1.349120 2 C pz 138 1.253797 6 H s
Vector 82 Occ=0.000000D+00 E= 7.688048D-01
MO Center= 1.8D-01, 2.6D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.343157 2 C s 39 -11.571464 2 C s
64 8.773738 3 Cl s 80 -6.634762 3 Cl s
10 5.181433 1 C s 14 -4.590181 1 C s
63 -3.278845 3 Cl s 35 3.143998 2 C s
90 -1.973878 3 Cl dxx 105 -1.899732 4 C s
Vector 83 Occ=0.000000D+00 E= 8.249502D-01
MO Center= -7.7D-01, -5.5D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.846273 2 C s 80 -2.708644 3 Cl s
109 -2.097068 4 C s 44 1.662738 2 C px
40 -1.541230 2 C px 106 1.359291 4 C px
136 -1.355012 6 H s 42 -1.313095 2 C pz
14 1.251091 1 C s 64 1.234246 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.720586D-01
MO Center= 6.2D-02, -1.4D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.944842 4 C px 40 -1.986565 2 C px
136 -1.633287 6 H s 39 1.575093 2 C s
110 -1.488089 4 C px 44 1.474949 2 C px
14 1.465983 1 C s 108 -1.401757 4 C pz
138 1.351658 6 H s 128 -1.217300 5 H s
Vector 85 Occ=0.000000D+00 E= 8.918875D-01
MO Center= 1.8D-01, -9.7D-01, -7.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.443047 2 C s 109 -7.079731 4 C s
10 -4.885383 1 C s 105 4.349518 4 C s
39 -3.657175 2 C s 64 3.432163 3 Cl s
42 -2.460277 2 C pz 80 -2.453027 3 Cl s
40 -1.883673 2 C px 46 1.564262 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.345340D-01
MO Center= -4.8D-01, -3.9D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.851724 2 C s 42 4.475291 2 C pz
40 -3.463078 2 C px 105 -3.155520 4 C s
41 -3.033037 2 C py 176 2.393772 10 H s
106 2.372986 4 C px 177 2.347812 10 H s
10 -2.327706 1 C s 11 -2.028375 1 C px
Vector 87 Occ=0.000000D+00 E= 9.469160D-01
MO Center= -4.4D-01, -7.1D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.355818 2 C s 43 -4.174957 2 C s
105 -3.875505 4 C s 14 2.805825 1 C s
10 -2.426771 1 C s 109 2.361301 4 C s
46 -2.347513 2 C pz 41 -2.248855 2 C py
110 -2.064497 4 C px 64 1.930242 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.727243D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.937486 3 Cl s 39 5.514303 2 C s
14 2.790043 1 C s 63 2.105524 3 Cl s
35 -2.082906 2 C s 177 -1.615834 10 H s
41 1.586081 2 C py 58 -1.443903 2 C dzz
78 1.331631 3 Cl py 107 1.254530 4 C py
Vector 89 Occ=0.000000D+00 E= 1.002472D+00
MO Center= -5.8D-01, -5.3D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.513334 2 C s 105 -5.252338 4 C s
39 3.895021 2 C s 109 -2.171573 4 C s
80 -1.848607 3 Cl s 12 -1.807933 1 C py
14 -1.716207 1 C s 101 1.646431 4 C s
64 -1.408122 3 Cl s 46 1.390699 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.018522D+00
MO Center= -3.0D-01, -9.5D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.686850 1 C s 109 -2.560617 4 C s
10 -1.962759 1 C s 12 -1.899562 1 C py
41 1.753223 2 C py 40 -1.605029 2 C px
64 1.584149 3 Cl s 146 1.554236 7 H s
43 -1.248633 2 C s 128 1.161827 5 H s
Vector 91 Occ=0.000000D+00 E= 1.081930D+00
MO Center= -9.2D-01, -4.0D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.155284 1 C pz 42 -4.165015 2 C pz
39 -3.591852 2 C s 10 3.514373 1 C s
43 -2.501997 2 C s 64 2.097397 3 Cl s
14 2.043070 1 C s 35 1.920976 2 C s
166 1.834350 9 H s 17 -1.770603 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103574D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.045194 2 C s 39 6.252232 2 C s
14 -5.320120 1 C s 105 -4.056435 4 C s
41 -3.048405 2 C py 64 -2.852583 3 Cl s
44 -2.723490 2 C px 40 2.306384 2 C px
10 -2.063074 1 C s 107 -1.868487 4 C py
Vector 93 Occ=0.000000D+00 E= 1.116668D+00
MO Center= -5.8D-01, -7.5D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.127555 2 C s 109 -4.605995 4 C s
10 -4.272192 1 C s 64 -3.827785 3 Cl s
41 3.598413 2 C py 46 3.080957 2 C pz
45 -2.366145 2 C py 105 -2.259473 4 C s
101 2.141915 4 C s 119 2.110129 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.126640D+00
MO Center= -3.1D-01, -6.8D-01, -4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.843661 2 C s 39 -4.944220 2 C s
14 -3.448101 1 C s 109 -3.453134 4 C s
41 3.135571 2 C py 42 -2.340418 2 C pz
12 -2.241262 1 C py 35 1.743895 2 C s
45 -1.588556 2 C py 64 1.386267 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.152893D+00
MO Center= -4.7D-01, -6.1D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.935423 4 C s 10 -3.921952 1 C s
101 -3.793959 4 C s 46 -2.627989 2 C pz
124 -2.557686 4 C dzz 119 -2.543858 4 C dxx
43 -2.137849 2 C s 6 1.912520 1 C s
122 -1.732084 4 C dyy 178 -1.463488 10 H s
Vector 96 Occ=0.000000D+00 E= 1.183527D+00
MO Center= -3.8D-01, -7.8D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.462463 2 C s 105 -10.634997 4 C s
39 9.663180 2 C s 14 -5.119013 1 C s
10 -5.092895 1 C s 107 -4.111837 4 C py
109 -3.583587 4 C s 101 2.967783 4 C s
80 -2.843376 3 Cl s 64 -2.392655 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.197726D+00
MO Center= -6.2D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.769354 1 C s 105 -5.206609 4 C s
11 3.202542 1 C px 6 -2.819208 1 C s
40 2.790764 2 C px 29 -2.705350 1 C dzz
43 2.071874 2 C s 27 -1.878868 1 C dyy
157 -1.876258 8 H s 109 1.846509 4 C s
Vector 98 Occ=0.000000D+00 E= 1.228427D+00
MO Center= -8.9D-02, -6.9D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845150 2 C s 10 -4.471776 1 C s
109 -4.470601 4 C s 40 -4.246519 2 C px
11 -2.939690 1 C px 105 2.696514 4 C s
39 -2.133208 2 C s 107 2.082507 4 C py
110 2.004371 4 C px 127 1.809255 5 H s
Vector 99 Occ=0.000000D+00 E= 1.258194D+00
MO Center= -6.1D-01, -6.5D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.948321 4 C s 43 6.502685 2 C s
105 6.074884 4 C s 39 -5.725831 2 C s
10 -3.262802 1 C s 41 3.172991 2 C py
106 -2.344253 4 C px 45 -2.304041 2 C py
58 2.107641 2 C dzz 35 1.892766 2 C s
Vector 100 Occ=0.000000D+00 E= 1.259578D+00
MO Center= -8.2D-01, -5.8D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.610033 4 C s 43 -4.610191 2 C s
14 3.763183 1 C s 107 2.725977 4 C py
80 2.606224 3 Cl s 44 2.492355 2 C px
64 -2.458468 3 Cl s 41 2.380506 2 C py
40 -2.234590 2 C px 10 -2.063228 1 C s
Vector 101 Occ=0.000000D+00 E= 1.305487D+00
MO Center= -6.6D-01, -3.7D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.253557 2 C s 14 3.924022 1 C s
40 -2.587659 2 C px 10 -2.534556 1 C s
119 2.435412 4 C dxx 136 -2.256410 6 H s
101 2.116123 4 C s 11 1.717431 1 C px
122 1.678179 4 C dyy 27 1.443180 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.324053D+00
MO Center= -3.6D-01, -3.9D-01, -5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.945454 2 C s 43 -2.657482 2 C s
109 2.338312 4 C s 40 -2.262377 2 C px
6 -1.799888 1 C s 24 -1.689862 1 C dxx
58 -1.632429 2 C dzz 10 1.547692 1 C s
64 -1.411382 3 Cl s 25 1.203536 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.352983D+00
MO Center= -5.6D-01, -5.8D-01, -5.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.815331 2 C s 39 -4.077641 2 C s
146 -3.111558 7 H s 101 2.856905 4 C s
119 2.788161 4 C dxx 14 -2.558196 1 C s
41 2.557010 2 C py 177 -2.460904 10 H s
27 2.295318 1 C dyy 105 -2.291820 4 C s
Vector 104 Occ=0.000000D+00 E= 1.372560D+00
MO Center= -3.2D-01, -8.3D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.320060 2 C s 39 -7.629626 2 C s
14 -4.736979 1 C s 109 -4.733331 4 C s
40 3.789235 2 C px 35 3.165804 2 C s
6 2.974476 1 C s 56 2.965388 2 C dyy
80 -2.799545 3 Cl s 29 2.777153 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.395155D+00
MO Center= -4.4D-01, -1.1D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.625751 2 C s 39 7.225703 2 C s
109 -6.759369 4 C s 177 -3.853642 10 H s
80 -2.728698 3 Cl s 14 -2.617830 1 C s
10 -2.385515 1 C s 40 -2.355488 2 C px
28 -1.881927 1 C dyz 111 -1.553001 4 C py
Vector 106 Occ=0.000000D+00 E= 1.400547D+00
MO Center= 3.4D-01, -1.3D+00, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.982753 2 C s 10 -4.585888 1 C s
43 -4.048779 2 C s 109 3.724448 4 C s
137 -2.937735 6 H s 106 2.331468 4 C px
35 -2.206816 2 C s 146 -2.060117 7 H s
136 -1.993199 6 H s 56 -1.965085 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.415716D+00
MO Center= -8.2D-01, -9.0D-01, -6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.530683 4 C s 105 5.142889 4 C s
43 4.154462 2 C s 156 3.019764 8 H s
166 -2.745434 9 H s 101 -2.719489 4 C s
122 -2.729193 4 C dyy 13 -2.576231 1 C pz
28 2.451016 1 C dyz 35 2.408338 2 C s
Vector 108 Occ=0.000000D+00 E= 1.430754D+00
MO Center= -4.6D-02, -1.1D+00, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.099636 2 C s 10 -7.002641 1 C s
109 -4.270880 4 C s 105 3.548692 4 C s
6 3.216471 1 C s 80 -3.165325 3 Cl s
29 3.018774 1 C dzz 166 -2.639069 9 H s
27 2.375744 1 C dyy 24 2.239667 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.447683D+00
MO Center= -6.2D-01, -7.3D-01, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.047164 1 C s 6 -5.698409 1 C s
39 -5.290596 2 C s 43 4.784372 2 C s
29 -4.654510 1 C dzz 105 4.523289 4 C s
27 -3.477507 1 C dyy 24 -3.434739 1 C dxx
156 3.218245 8 H s 35 2.953858 2 C s
Vector 110 Occ=0.000000D+00 E= 1.494614D+00
MO Center= -4.9D-01, -5.1D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.362873 2 C s 105 -9.204440 4 C s
109 7.787322 4 C s 43 -6.349248 2 C s
10 -5.543154 1 C s 14 -3.771381 1 C s
157 3.021442 8 H s 53 -2.730216 2 C dxx
35 -2.540628 2 C s 110 -2.518772 4 C px
Vector 111 Occ=0.000000D+00 E= 1.510836D+00
MO Center= -4.7D-01, -5.2D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.013941 2 C s 10 -7.994814 1 C s
43 -6.663563 2 C s 56 -3.569073 2 C dyy
35 -3.391241 2 C s 58 -3.104667 2 C dzz
109 2.662370 4 C s 26 -2.599419 1 C dxz
53 -2.481425 2 C dxx 27 2.053811 1 C dyy
Vector 112 Occ=0.000000D+00 E= 1.534842D+00
MO Center= -9.8D-01, -3.3D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.285059 2 C s 105 -8.250556 4 C s
43 7.386582 2 C s 10 5.582687 1 C s
80 -3.323564 3 Cl s 157 -2.952374 8 H s
177 -2.638557 10 H s 54 -2.542911 2 C dxy
41 -2.132343 2 C py 11 -2.067220 1 C px
Vector 113 Occ=0.000000D+00 E= 1.550416D+00
MO Center= -9.2D-01, -3.2D-01, -5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.016485 2 C s 43 -11.936077 2 C s
14 10.680995 1 C s 35 -5.927538 2 C s
10 -5.508737 1 C s 6 4.764159 1 C s
58 -4.639223 2 C dzz 176 4.644994 10 H s
56 -3.580754 2 C dyy 146 -3.408363 7 H s
Vector 114 Occ=0.000000D+00 E= 1.646009D+00
MO Center= -2.2D-01, -7.8D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.468442 2 C s 136 5.460187 6 H s
109 -5.275202 4 C s 119 -4.658876 4 C dxx
176 -4.280291 10 H s 64 -4.205944 3 Cl s
101 -3.439083 4 C s 57 -3.394680 2 C dyz
10 -2.796631 1 C s 27 2.680181 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690746D+00
MO Center= -7.3D-02, -4.7D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.616088 1 C s 126 -4.690516 5 H s
80 -3.952840 3 Cl s 6 3.682003 1 C s
64 3.570433 3 Cl s 54 3.529793 2 C dxy
101 3.473616 4 C s 53 -3.417193 2 C dxx
123 -3.416699 4 C dyz 120 2.558558 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.759055D+00
MO Center= 3.9D-01, 5.8D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.993659 3 Cl s 39 -6.445230 2 C s
80 -5.487959 3 Cl s 95 -4.608554 3 Cl dzz
90 -4.571783 3 Cl dxx 93 -4.590743 3 Cl dyy
35 3.220261 2 C s 53 2.908450 2 C dxx
109 2.771353 4 C s 58 2.560404 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243528D+00
MO Center= 4.5D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.281443 4 C s 43 -1.750220 2 C s
14 -1.474616 1 C s 74 -1.422233 3 Cl px
75 1.408663 3 Cl py 71 1.271911 3 Cl px
72 -1.250124 3 Cl py 78 -0.914053 3 Cl py
77 0.870534 3 Cl px 76 -0.724040 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258206D+00
MO Center= 5.1D-01, 1.0D+00, 6.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.428446 2 C s 39 -2.557163 2 C s
76 1.521612 3 Cl pz 74 -1.402278 3 Cl px
14 -1.358035 1 C s 73 -1.360118 3 Cl pz
71 1.237852 3 Cl px 80 -1.158462 3 Cl s
10 1.002266 1 C s 109 -1.000345 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329822D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.704635 2 C s 39 3.209651 2 C s
105 -2.140611 4 C s 14 -2.123049 1 C s
10 -1.996951 1 C s 109 -1.679175 4 C s
85 1.174196 3 Cl dxy 6 0.879748 1 C s
46 0.820744 2 C pz 91 -0.749739 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.350320D+00
MO Center= 5.2D-01, 9.5D-01, 5.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.111333 4 C s 43 -2.050566 2 C s
10 -1.890542 1 C s 109 1.710105 4 C s
14 -1.406513 1 C s 80 1.023101 3 Cl s
40 -0.995587 2 C px 107 0.962843 4 C py
46 -0.887787 2 C pz 86 0.839415 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362195D+00
MO Center= 4.4D-01, 7.4D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.860945 3 Cl s 109 -1.626578 4 C s
75 1.526615 3 Cl py 42 1.465848 2 C pz
39 1.301099 2 C s 76 1.272077 3 Cl pz
45 -1.161263 2 C py 72 -1.135957 3 Cl py
73 -0.934915 3 Cl pz 46 -0.814901 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.421575D+00
MO Center= 2.2D-01, 6.1D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.724894 2 C s 40 -1.525112 2 C px
101 1.223069 4 C s 10 -1.207419 1 C s
126 -1.148269 5 H s 86 1.111631 3 Cl dxz
136 -1.088590 6 H s 156 1.046608 8 H s
92 -0.924155 3 Cl dxz 43 0.898445 2 C s
Vector 123 Occ=0.000000D+00 E= 2.460444D+00
MO Center= 4.0D-01, 7.4D-01, 4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.973326 1 C s 43 -2.967207 2 C s
39 2.873980 2 C s 109 1.490058 4 C s
41 -1.229112 2 C py 46 1.182168 2 C pz
105 -1.061716 4 C s 177 1.006608 10 H s
42 0.961217 2 C pz 178 0.938727 10 H s
Vector 124 Occ=0.000000D+00 E= 2.568041D+00
MO Center= -9.7D-01, -1.6D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.964679 2 C s 109 -3.239822 4 C s
146 -2.716643 7 H s 176 2.459793 10 H s
156 2.329870 8 H s 13 -1.820072 1 C pz
39 -1.821694 2 C s 42 1.756022 2 C pz
14 -1.511424 1 C s 136 -1.434876 6 H s
Vector 125 Occ=0.000000D+00 E= 2.596392D+00
MO Center= 3.1D-01, 5.8D-01, 3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.490760 3 Cl s 39 -3.774431 2 C s
43 -3.782291 2 C s 90 -1.784806 3 Cl dxx
63 -1.724904 3 Cl s 94 1.547038 3 Cl dyz
41 -1.371364 2 C py 109 1.303597 4 C s
88 -1.295038 3 Cl dyz 14 1.256765 1 C s
Vector 126 Occ=0.000000D+00 E= 2.656945D+00
MO Center= -3.4D-01, -9.3D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.302043 9 H s 109 -2.979335 4 C s
64 -2.703863 3 Cl s 136 -2.629630 6 H s
14 2.561017 1 C s 45 -1.284650 2 C py
44 1.273050 2 C px 13 1.250897 1 C pz
41 1.137413 2 C py 80 1.119816 3 Cl s
Vector 127 Occ=0.000000D+00 E= 2.671712D+00
MO Center= 3.3D-01, -1.3D+00, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.269544 4 C s 126 3.192075 5 H s
64 2.138624 3 Cl s 136 1.537972 6 H s
101 -1.273305 4 C s 80 -1.250380 3 Cl s
128 -1.232791 5 H s 108 -1.131935 4 C pz
43 -1.024422 2 C s 125 -1.003836 5 H s
Vector 128 Occ=0.000000D+00 E= 2.708600D+00
MO Center= -1.9D-01, -9.0D-01, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.484073 1 C s 126 1.901009 5 H s
101 -1.344683 4 C s 146 -1.348299 7 H s
39 -1.314783 2 C s 14 -1.203448 1 C s
176 -1.131847 10 H s 136 1.125326 6 H s
104 -1.099260 4 C pz 156 -1.026411 8 H s
Vector 129 Occ=0.000000D+00 E= 2.771080D+00
MO Center= 9.4D-02, -8.0D-01, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.499696 2 C s 136 2.691607 6 H s
146 -2.470635 7 H s 126 -2.367191 5 H s
176 2.230372 10 H s 106 -2.024207 4 C px
14 -1.973503 1 C s 12 1.746710 1 C py
110 1.664181 4 C px 109 -1.544970 4 C s
Vector 130 Occ=0.000000D+00 E= 2.839378D+00
MO Center= -2.0D-01, -2.6D-01, -8.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.470171 10 H s 14 3.360365 1 C s
43 -2.698691 2 C s 42 2.166490 2 C pz
146 1.862807 7 H s 40 -1.668449 2 C px
41 -1.557308 2 C py 44 1.519252 2 C px
46 -1.515006 2 C pz 178 -1.464993 10 H s
Vector 131 Occ=0.000000D+00 E= 2.862354D+00
MO Center= -4.1D-01, -7.5D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.015807 1 C s 43 -4.983607 2 C s
136 3.171213 6 H s 156 2.874341 8 H s
166 2.778628 9 H s 101 -2.596199 4 C s
176 -2.219132 10 H s 126 2.165994 5 H s
109 1.788694 4 C s 122 -1.720073 4 C dyy
Vector 132 Occ=0.000000D+00 E= 2.936897D+00
MO Center= -4.7D-01, -7.4D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.813325 8 H s 10 -2.417381 1 C s
126 -2.083229 5 H s 166 1.640247 9 H s
43 -1.616367 2 C s 105 1.395623 4 C s
14 1.196504 1 C s 123 -1.048179 4 C dyz
6 -1.015577 1 C s 106 -0.978568 4 C px
Vector 133 Occ=0.000000D+00 E= 3.029111D+00
MO Center= -4.9D-01, -5.5D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.770664 7 H s 43 -2.264325 2 C s
136 1.942660 6 H s 109 1.866018 4 C s
105 -1.494447 4 C s 12 -1.385116 1 C py
10 -0.976255 1 C s 126 0.957255 5 H s
25 0.813385 1 C dxy 16 0.760765 1 C py
Vector 134 Occ=0.000000D+00 E= 3.090096D+00
MO Center= -1.0D+00, -5.0D-01, -6.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.216380 2 C s 166 -2.152042 9 H s
28 1.328796 1 C dyz 13 -1.258004 1 C pz
156 1.259149 8 H s 176 1.248611 10 H s
42 1.038009 2 C pz 26 1.008703 1 C dxz
17 0.825454 1 C pz 22 -0.815791 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.140532D+00
MO Center= -7.8D-01, -5.3D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.003731 2 C s 109 -1.504111 4 C s
39 -1.377579 2 C s 156 1.369295 8 H s
14 -1.274416 1 C s 146 -1.091679 7 H s
26 0.968199 1 C dxz 40 0.821834 2 C px
41 0.825614 2 C py 20 -0.766535 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.187554D+00
MO Center= 2.0D-01, -1.3D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.166520 2 C s 126 2.127743 5 H s
105 -2.091686 4 C s 123 1.302213 4 C dyz
156 1.246426 8 H s 166 1.230706 9 H s
121 1.162989 4 C dxz 146 1.102989 7 H s
6 -1.046892 1 C s 117 -0.970827 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.210710D+00
MO Center= 2.7D-01, -1.2D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.560711 1 C s 39 -2.326213 2 C s
40 1.492065 2 C px 176 -1.471163 10 H s
120 -1.341033 4 C dxy 53 1.329690 2 C dxx
35 1.320303 2 C s 42 -1.260293 2 C pz
123 1.133511 4 C dyz 166 -1.096617 9 H s
Vector 138 Occ=0.000000D+00 E= 3.232059D+00
MO Center= 1.3D-01, -5.3D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903587 2 C s 39 -2.690689 2 C s
109 -2.234525 4 C s 35 2.170003 2 C s
64 1.763815 3 Cl s 156 1.715480 8 H s
41 -1.650572 2 C py 57 -1.573909 2 C dyz
6 -1.463259 1 C s 53 1.411188 2 C dxx
Vector 139 Occ=0.000000D+00 E= 3.304095D+00
MO Center= -4.2D-02, -1.1D+00, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.205236 1 C s 105 -4.155062 4 C s
109 1.842496 4 C s 11 1.600765 1 C px
6 -1.391554 1 C s 40 1.331755 2 C px
41 -1.264804 2 C py 107 -1.262012 4 C py
29 -1.182561 1 C dzz 137 -1.155361 6 H s
Vector 140 Occ=0.000000D+00 E= 3.319141D+00
MO Center= -6.6D-01, -5.6D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.241834 1 C s 39 -3.460666 2 C s
126 -2.774297 5 H s 11 2.514473 1 C px
43 -2.387881 2 C s 40 2.291467 2 C px
101 1.802172 4 C s 109 1.731946 4 C s
6 -1.707870 1 C s 27 -1.605458 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.352485D+00
MO Center= 2.2D-01, -9.7D-01, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.135125 2 C s 35 1.084035 2 C s
156 1.041952 8 H s 109 -1.003702 4 C s
53 0.889625 2 C dxx 56 0.848575 2 C dyy
64 0.794509 3 Cl s 122 -0.790642 4 C dyy
6 -0.764397 1 C s 101 -0.762595 4 C s
Vector 142 Occ=0.000000D+00 E= 3.400323D+00
MO Center= -5.2D-01, -5.5D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.591479 4 C s 43 2.576318 2 C s
10 -2.327423 1 C s 11 -2.068405 1 C px
136 -2.033258 6 H s 176 -1.980661 10 H s
40 -1.835767 2 C px 42 -1.843537 2 C pz
101 1.708202 4 C s 53 1.660435 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.411388D+00
MO Center= -2.9D-01, -7.3D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.098962 2 C s 105 -2.509283 4 C s
40 -1.962330 2 C px 10 -1.890357 1 C s
126 -1.488088 5 H s 101 1.461558 4 C s
11 -1.407937 1 C px 42 1.396324 2 C pz
14 1.294363 1 C s 13 -1.150764 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.435222D+00
MO Center= -8.8D-01, -3.2D-01, -6.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.033068 2 C s 10 2.279897 1 C s
156 2.200325 8 H s 39 -1.902511 2 C s
9 -1.849155 1 C pz 57 1.705248 2 C dyz
41 1.696472 2 C py 11 1.590946 1 C px
13 -1.436841 1 C pz 40 1.325643 2 C px
Vector 145 Occ=0.000000D+00 E= 3.450293D+00
MO Center= -1.2D+00, -4.6D-01, -5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.957970 2 C py 109 -1.918919 4 C s
105 1.693741 4 C s 9 1.492881 1 C pz
26 -1.499369 1 C dxz 156 -1.485429 8 H s
12 -1.403051 1 C py 25 -1.240464 1 C dxy
107 1.111858 4 C py 45 -1.066771 2 C py
Vector 146 Occ=0.000000D+00 E= 3.476040D+00
MO Center= -3.8D-01, -5.4D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.234283 2 C s 109 3.561603 4 C s
43 -3.131398 2 C s 105 -2.911152 4 C s
176 2.727000 10 H s 42 2.396865 2 C pz
41 -2.051986 2 C py 58 -1.754541 2 C dzz
106 1.688093 4 C px 38 1.587747 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539359D+00
MO Center= -1.8D-01, -5.4D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.725278 4 C s 54 2.541553 2 C dxy
39 -2.437755 2 C s 43 -2.356790 2 C s
107 2.184560 4 C py 25 1.797509 1 C dxy
14 1.640932 1 C s 55 -1.646034 2 C dxz
146 1.647391 7 H s 40 -1.514512 2 C px
Vector 148 Occ=0.000000D+00 E= 3.555534D+00
MO Center= -3.7D-01, -3.2D-01, -5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.763450 2 C s 156 -3.136410 8 H s
6 2.806484 1 C s 176 -2.778907 10 H s
14 -2.666049 1 C s 166 -2.256994 9 H s
40 2.214828 2 C px 29 2.184792 1 C dzz
56 1.906956 2 C dyy 35 1.659595 2 C s
Vector 149 Occ=0.000000D+00 E= 3.567213D+00
MO Center= -8.4D-01, -4.5D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.631710 10 H s 166 2.608573 9 H s
43 2.556223 2 C s 9 2.393978 1 C pz
57 2.402890 2 C dyz 28 -2.260619 1 C dyz
39 2.185086 2 C s 13 2.145203 1 C pz
146 2.099586 7 H s 156 -2.060945 8 H s
Vector 150 Occ=0.000000D+00 E= 3.589368D+00
MO Center= -7.0D-01, -4.0D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.059234 7 H s 166 -2.700794 9 H s
8 -2.482477 1 C py 28 2.024896 1 C dyz
55 1.888239 2 C dxz 12 -1.729032 1 C py
126 -1.636849 5 H s 25 1.539091 1 C dxy
26 1.194296 1 C dxz 136 -1.170953 6 H s
Vector 151 Occ=0.000000D+00 E= 3.615820D+00
MO Center= -2.8D-01, -6.7D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.363130 2 C s 14 -3.448404 1 C s
109 -2.950659 4 C s 136 -2.924208 6 H s
101 2.782457 4 C s 119 2.496350 4 C dxx
176 -2.244982 10 H s 126 -1.914793 5 H s
58 1.899282 2 C dzz 54 1.797504 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.688950D+00
MO Center= -6.5D-01, -7.1D-01, -5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.259669 2 C dxy 120 2.069535 4 C dxy
136 1.873671 6 H s 102 -1.858793 4 C px
126 -1.813665 5 H s 146 -1.802874 7 H s
123 -1.781760 4 C dyz 119 -1.331645 4 C dxx
176 -1.202034 10 H s 6 1.082383 1 C s
Vector 153 Occ=0.000000D+00 E= 3.736814D+00
MO Center= -1.2D+00, -7.0D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.821913 6 H s 39 1.704124 2 C s
102 -1.601380 4 C px 120 1.367618 4 C dxy
123 -1.238476 4 C dyz 109 1.227647 4 C s
119 -1.134420 4 C dxx 146 -1.048211 7 H s
126 -0.970652 5 H s 156 -0.816127 8 H s
Vector 154 Occ=0.000000D+00 E= 3.850597D+00
MO Center= -3.4D-01, -1.2D+00, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.658311 2 C s 25 -0.836032 1 C dxy
109 -0.756958 4 C s 176 -0.740328 10 H s
39 0.727908 2 C s 136 0.617264 6 H s
102 -0.591644 4 C px 129 0.593262 5 H px
106 0.579904 4 C px 119 -0.559906 4 C dxx
Vector 155 Occ=0.000000D+00 E= 3.882239D+00
MO Center= -3.5D-01, -9.3D-01, -5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.832096 1 C s 43 -1.325342 2 C s
109 -1.205256 4 C s 105 1.172069 4 C s
11 -1.038428 1 C px 57 1.032269 2 C dyz
136 -0.987389 6 H s 157 -0.986079 8 H s
39 -0.912966 2 C s 176 0.916987 10 H s
Vector 156 Occ=0.000000D+00 E= 3.892015D+00
MO Center= 6.8D-01, -1.9D+00, 2.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.455114 2 C s 39 1.367116 2 C s
109 -1.177348 4 C s 80 -1.073844 3 Cl s
10 -1.016122 1 C s 64 -0.847567 3 Cl s
141 0.771556 6 H pz 144 -0.693238 6 H pz
108 0.667558 4 C pz 130 0.634069 5 H py
Vector 157 Occ=0.000000D+00 E= 3.897106D+00
MO Center= 3.2D-01, -1.4D+00, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.135805 2 C s 39 -1.343623 2 C s
46 1.072586 2 C pz 80 -0.959028 3 Cl s
44 -0.932764 2 C px 110 0.907931 4 C px
109 -0.883433 4 C s 121 -0.868016 4 C dxz
176 0.786668 10 H s 57 0.758001 2 C dyz
Vector 158 Occ=0.000000D+00 E= 3.949012D+00
MO Center= -1.1D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.176962 6 H s 39 1.007176 2 C s
42 0.991405 2 C pz 119 -0.862887 4 C dxx
64 -0.837649 3 Cl s 176 0.832373 10 H s
105 -0.827813 4 C s 109 -0.826791 4 C s
46 0.785939 2 C pz 177 0.780371 10 H s
Vector 159 Occ=0.000000D+00 E= 3.970430D+00
MO Center= -9.1D-01, -4.8D-01, -5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.393490 1 C s 43 -2.057469 2 C s
11 -1.193088 1 C px 39 -1.125338 2 C s
126 -1.070768 5 H s 105 1.030816 4 C s
6 0.978287 1 C s 64 0.980643 3 Cl s
44 0.959744 2 C px 55 0.928841 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.009532D+00
MO Center= -3.6D-01, 1.3D-02, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.707964 2 C s 41 1.304334 2 C py
40 1.195230 2 C px 14 -1.138954 1 C s
166 0.839727 9 H s 119 0.694133 4 C dxx
136 -0.680144 6 H s 120 -0.675663 4 C dxy
180 0.645911 10 H py 64 -0.637282 3 Cl s
Vector 161 Occ=0.000000D+00 E= 4.024131D+00
MO Center= -4.2D-01, -9.3D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.736012 2 C s 105 -1.870333 4 C s
43 -1.557015 2 C s 14 1.248636 1 C s
107 -1.098078 4 C py 101 0.911374 4 C s
35 -0.884600 2 C s 109 0.839803 4 C s
13 0.779083 1 C pz 122 0.735303 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.055694D+00
MO Center= -6.6D-01, -2.5D-01, -6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.269143 4 C s 39 -1.330606 2 C s
42 -1.170315 2 C pz 41 1.037693 2 C py
107 0.983777 4 C py 101 -0.792553 4 C s
106 -0.794361 4 C px 123 0.762738 4 C dyz
54 -0.744820 2 C dxy 10 -0.718612 1 C s
Vector 163 Occ=0.000000D+00 E= 4.062309D+00
MO Center= -9.0D-01, -1.3D-01, -6.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.423242 1 C s 41 -1.400294 2 C py
40 1.118568 2 C px 105 -1.044763 4 C s
13 0.908717 1 C pz 43 0.730669 2 C s
12 0.709281 1 C py 182 -0.672992 10 H px
163 -0.653475 8 H py 160 0.626881 8 H py
Vector 164 Occ=0.000000D+00 E= 4.095808D+00
MO Center= -6.1D-01, -1.2D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.061193 2 C s 105 -2.523250 4 C s
107 -1.488766 4 C py 10 -1.398670 1 C s
12 1.128751 1 C py 106 1.093051 4 C px
41 -1.034364 2 C py 35 -0.943633 2 C s
101 0.696843 4 C s 119 0.642523 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.187306D+00
MO Center= -6.3D-01, -7.3D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.778562 2 C s 105 -2.622058 4 C s
10 -1.649691 1 C s 126 1.495794 5 H s
11 -1.424838 1 C px 121 1.384766 4 C dxz
136 1.171937 6 H s 103 1.145150 4 C py
55 -0.953335 2 C dxz 40 0.878337 2 C px
Vector 166 Occ=0.000000D+00 E= 4.214954D+00
MO Center= -9.5D-01, -5.6D-01, -5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.285018 2 C s 64 -2.399408 3 Cl s
109 -2.236117 4 C s 136 2.068724 6 H s
39 2.000589 2 C s 10 1.496400 1 C s
14 1.490309 1 C s 119 -1.471341 4 C dxx
105 -1.435797 4 C s 146 -1.213337 7 H s
Vector 167 Occ=0.000000D+00 E= 4.500860D+00
MO Center= 2.0D-01, 9.5D-02, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.369720 3 Cl s 43 -5.718220 2 C s
63 5.027555 3 Cl s 109 3.946375 4 C s
90 -3.251586 3 Cl dxx 93 -3.169478 3 Cl dyy
95 -3.165093 3 Cl dzz 62 -2.777844 3 Cl s
87 -2.378731 3 Cl dyy 89 -2.377173 3 Cl dzz
Vector 168 Occ=0.000000D+00 E= 4.505994D+00
MO Center= -1.4D-01, 5.2D-02, -6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.568618 3 Cl s 63 4.468670 3 Cl s
80 -3.965223 3 Cl s 14 2.930521 1 C s
93 -2.925831 3 Cl dyy 90 -2.907635 3 Cl dxx
95 -2.899877 3 Cl dzz 62 -2.494474 3 Cl s
84 -2.132796 3 Cl dxx 89 -2.125948 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.763245D+00
MO Center= -1.2D-01, -8.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.208159 2 C s 36 -1.487559 2 C px
7 -1.241133 1 C px 80 -1.172637 3 Cl s
64 1.112460 3 Cl s 40 -1.061403 2 C px
103 1.027302 4 C py 6 -0.925183 1 C s
24 -0.887450 1 C dxx 14 -0.863598 1 C s
Vector 170 Occ=0.000000D+00 E= 4.908011D+00
MO Center= 2.6D-01, -1.3D+00, -3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.700816 2 C s 14 -1.652705 1 C s
109 -1.211006 4 C s 103 -1.040625 4 C py
127 0.958833 5 H s 37 -0.883009 2 C py
114 0.851569 4 C dxy 80 -0.833437 3 Cl s
104 0.805993 4 C pz 38 0.766252 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.939929D+00
MO Center= 5.1D-01, -9.2D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.285757 2 C s 14 -1.167855 1 C s
110 -1.062815 4 C px 177 -1.060387 10 H s
102 1.016259 4 C px 137 1.020603 6 H s
46 -0.968895 2 C pz 178 -0.891008 10 H s
37 -0.864525 2 C py 139 0.829414 6 H px
Vector 172 Occ=0.000000D+00 E= 4.994895D+00
MO Center= -1.6D+00, -5.4D-01, -8.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.320757 4 C s 166 -1.202147 9 H s
9 -1.170751 1 C pz 22 1.162488 1 C dyz
64 1.070808 3 Cl s 126 0.985971 5 H s
8 -0.927212 1 C py 55 -0.860826 2 C dxz
176 -0.820035 10 H s 80 -0.726100 3 Cl s
Vector 173 Occ=0.000000D+00 E= 5.014912D+00
MO Center= -1.6D+00, -1.1D-01, -4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.565330 2 C s 109 -2.190688 4 C s
8 1.220890 1 C py 146 -1.131657 7 H s
54 1.087128 2 C dxy 9 -0.947001 1 C pz
39 -0.843879 2 C s 150 0.844162 7 H py
156 0.771592 8 H s 55 -0.760316 2 C dxz
Vector 174 Occ=0.000000D+00 E= 8.596330D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.831893 4 C s 39 5.728506 2 C s
105 4.178330 4 C s 43 -3.751227 2 C s
35 3.273902 2 C s 113 -2.605048 4 C dxx
116 -2.611256 4 C dyy 118 -2.602092 4 C dzz
14 1.931475 1 C s 50 -1.902880 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.697274D+00
MO Center= -1.2D+00, -3.3D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.211083 1 C s 6 6.089594 1 C s
39 3.556395 2 C s 18 -2.915298 1 C dxx
21 -2.910370 1 C dyy 23 -2.915265 1 C dzz
43 -2.368647 2 C s 27 -2.317449 1 C dyy
24 -2.266281 1 C dxx 105 -2.273302 4 C s
Vector 176 Occ=0.000000D+00 E= 8.739911D+00
MO Center= -9.7D-02, -6.8D-01, -4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.408192 2 C s 105 -4.870294 4 C s
10 -4.292150 1 C s 35 4.086869 2 C s
101 -3.342657 4 C s 6 -2.323639 1 C s
52 -2.309062 2 C dzz 50 -2.280743 2 C dyy
47 -2.255397 2 C dxx 58 -2.258057 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418032D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.058312 3 Cl s 63 4.922506 3 Cl s
61 -3.140444 3 Cl s 84 -2.625597 3 Cl dxx
87 -2.628177 3 Cl dyy 89 -2.627870 3 Cl dzz
90 -2.040738 3 Cl dxx 93 -2.027143 3 Cl dyy
95 -2.028524 3 Cl dzz 109 1.530475 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582226D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.647852 3 Cl pz 67 2.626308 3 Cl pz
69 -2.205186 3 Cl py 66 -2.187116 3 Cl py
73 -1.887243 3 Cl pz 43 1.694793 2 C s
72 1.569800 3 Cl py 109 -1.078983 4 C s
76 1.026545 3 Cl pz 75 -0.854756 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584365D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.230436 3 Cl px 65 3.204618 3 Cl px
71 -2.303879 3 Cl px 74 1.257065 3 Cl px
69 -1.092619 3 Cl py 66 -1.084007 3 Cl py
72 0.780688 3 Cl py 77 -0.599862 3 Cl px
70 -0.575765 3 Cl pz 67 -0.571261 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.681987D+01
MO Center= 5.4D-01, 1.0D+00, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496516 3 Cl py 69 2.493677 3 Cl py
67 2.207556 3 Cl pz 70 2.204893 3 Cl pz
39 1.948141 2 C s 72 -1.925092 3 Cl py
73 -1.704283 3 Cl pz 43 -1.375347 2 C s
75 1.351741 3 Cl py 65 1.236268 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445966D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.048113 4 C s 101 5.693943 4 C s
39 5.333793 2 C s 97 -4.000093 4 C s
43 -3.688841 2 C s 116 -2.442734 4 C dyy
118 -2.435344 4 C dzz 113 -2.410845 4 C dxx
14 2.357432 1 C s 96 2.263183 4 C s
Vector 182 Occ=0.000000D+00 E= 3.484671D+01
MO Center= -1.3D+00, -3.6D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.608614 1 C s 6 5.534543 1 C s
2 -4.160820 1 C s 39 3.628941 2 C s
105 -3.109911 4 C s 18 -2.555754 1 C dxx
24 -2.558993 1 C dxx 21 -2.527980 1 C dyy
23 -2.538407 1 C dzz 27 -2.480909 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524889D+01
MO Center= -1.5D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.388008 2 C s 10 -5.323673 1 C s
105 -4.886782 4 C s 35 4.094889 2 C s
31 -3.894836 2 C s 43 -3.793112 2 C s
58 -3.000482 2 C dzz 53 -2.878299 2 C dxx
56 -2.870346 2 C dyy 109 2.826135 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202755D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979276 3 Cl s 61 -1.767044 3 Cl s
59 -1.555154 3 Cl s 64 1.133150 3 Cl s
63 1.098827 3 Cl s 62 0.780948 3 Cl s
84 -0.620414 3 Cl dxx 87 -0.620949 3 Cl dyy
89 -0.620825 3 Cl dzz 90 -0.452618 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006708D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958089D+00
MO Center= -2.0D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565858 2 C s 31 0.451116 2 C s
39 0.093398 2 C s 43 -0.035401 2 C s
35 0.026916 2 C s 53 -0.026199 2 C dxx
56 -0.025613 2 C dyy 58 -0.025061 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.905383D+00
MO Center= 6.0D-01, -1.6D+00, -2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565957 4 C s 97 0.451503 4 C s
105 0.061207 4 C s 101 0.036279 4 C s
Vector 4 Occ=1.000000D+00 E=-9.891704D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565754 1 C s 2 0.451034 1 C s
10 0.070788 1 C s 6 0.036214 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163248D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612592 3 Cl s 61 0.499433 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988734D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.842492 3 Cl py 67 0.824676 3 Cl pz
65 0.357179 3 Cl px 69 0.227300 3 Cl py
70 0.222488 3 Cl pz 68 0.096363 3 Cl px
72 0.037321 3 Cl py 73 0.036541 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979068D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.847351 3 Cl py 65 -0.692928 3 Cl px
67 -0.565517 3 Cl pz 69 0.228538 3 Cl py
68 -0.186887 3 Cl px 70 -0.152522 3 Cl pz
72 0.037280 3 Cl py 71 -0.030478 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.978790D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.954044 3 Cl px 67 -0.719601 3 Cl pz
66 0.299919 3 Cl py 68 0.257310 3 Cl px
70 -0.194078 3 Cl pz 69 0.080890 3 Cl py
71 0.041948 3 Cl px 73 -0.031649 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.742131D-01
MO Center= 6.0D-02, 8.9D-02, -8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.433292 3 Cl s 35 0.331076 2 C s
62 -0.240929 3 Cl s 6 0.167258 1 C s
64 0.153993 3 Cl s 101 0.146616 4 C s
61 -0.134414 3 Cl s 31 -0.112260 2 C s
30 -0.076131 2 C s 105 0.074096 4 C s
Vector 10 Occ=1.000000D+00 E=-6.857646D-01
MO Center= -9.2D-02, 2.5D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.550875 3 Cl s 62 -0.303838 3 Cl s
6 -0.244030 1 C s 64 0.224601 3 Cl s
35 -0.173270 2 C s 61 -0.168301 3 Cl s
101 -0.137568 4 C s 43 0.104421 2 C s
2 0.088119 1 C s 60 0.081955 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.256465D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324971 4 C s 6 0.309460 1 C s
105 -0.131969 4 C s 97 0.117076 4 C s
10 0.112902 1 C s 2 -0.110595 1 C s
63 0.102681 3 Cl s 36 -0.101991 2 C px
35 -0.099503 2 C s 136 -0.082066 6 H s
Vector 12 Occ=1.000000D+00 E=-5.263365D-01
MO Center= 1.2D-02, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315118 2 C s 101 -0.233250 4 C s
63 -0.147739 3 Cl s 6 -0.141023 1 C s
176 0.130753 10 H s 126 -0.122625 5 H s
175 0.108510 10 H s 64 -0.103275 3 Cl s
31 -0.096497 2 C s 105 -0.096064 4 C s
Vector 13 Occ=1.000000D+00 E=-4.374858D-01
MO Center= -1.8D-02, -7.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.182342 6 H s 102 0.164569 4 C px
38 -0.150769 2 C pz 98 0.124229 4 C px
135 0.115715 6 H s 176 0.112533 10 H s
9 -0.105196 1 C pz 146 0.103964 7 H s
34 -0.102833 2 C pz 35 -0.100866 2 C s
Vector 14 Occ=1.000000D+00 E=-4.047020D-01
MO Center= -6.9D-01, -2.3D-01, -4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182056 1 C py 166 -0.168610 9 H s
37 0.166579 2 C py 64 -0.133954 3 Cl s
76 -0.131510 3 Cl pz 4 0.128712 1 C py
165 -0.117043 9 H s 63 -0.112609 3 Cl s
74 -0.112262 3 Cl px 75 -0.112177 3 Cl py
Vector 15 Occ=1.000000D+00 E=-3.923618D-01
MO Center= -3.6D-01, -8.5D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.183805 5 H s 36 -0.164533 2 C px
103 -0.161320 4 C py 156 -0.151743 8 H s
7 0.142450 1 C px 9 -0.124319 1 C pz
125 0.120634 5 H s 99 -0.117036 4 C py
75 0.111782 3 Cl py 32 -0.108510 2 C px
Vector 16 Occ=1.000000D+00 E=-3.444585D-01
MO Center= -2.7D-01, -6.2D-01, -3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.179698 2 C px 7 0.170038 1 C px
136 0.166446 6 H s 102 0.147520 4 C px
75 0.127346 3 Cl py 9 0.119370 1 C pz
32 -0.119099 2 C px 40 -0.118188 2 C px
146 -0.116796 7 H s 3 0.115558 1 C px
Vector 17 Occ=1.000000D+00 E=-3.378215D-01
MO Center= -7.4D-01, -3.2D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.167333 1 C py 156 -0.157293 8 H s
37 -0.150274 2 C py 76 0.150034 3 Cl pz
146 0.148747 7 H s 43 -0.137558 2 C s
176 -0.123062 10 H s 4 0.120679 1 C py
12 0.120284 1 C py 103 0.118649 4 C py
Vector 18 Occ=1.000000D+00 E=-3.268879D-01
MO Center= -4.3D-01, -9.9D-02, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.234906 3 Cl py 166 -0.159954 9 H s
76 0.153130 3 Cl pz 66 -0.150956 3 Cl py
38 -0.142149 2 C pz 9 0.137471 1 C pz
78 0.119086 3 Cl py 8 0.116653 1 C py
42 -0.115867 2 C pz 72 0.111709 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.576384D-01
MO Center= 4.8D-01, 8.4D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.352321 3 Cl px 75 -0.313392 3 Cl py
76 0.266700 3 Cl pz 77 0.233261 3 Cl px
65 -0.218154 3 Cl px 78 -0.214077 3 Cl py
66 0.194187 3 Cl py 79 0.173552 3 Cl pz
67 -0.165470 3 Cl pz 71 0.162926 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.531539D-01
MO Center= 4.6D-01, 8.9D-01, 5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.399459 3 Cl px 76 -0.333581 3 Cl pz
77 0.267077 3 Cl px 65 -0.247297 3 Cl px
79 -0.224443 3 Cl pz 67 0.206389 3 Cl pz
71 0.184944 3 Cl px 75 0.159942 3 Cl py
73 -0.154313 3 Cl pz 176 -0.113449 10 H s
Vector 21 Occ=0.000000D+00 E=-1.356613D-01
MO Center= 5.0D-01, -9.3D-01, -9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.455278 2 C s 80 -0.379945 3 Cl s
108 0.279811 4 C pz 75 0.263892 3 Cl py
104 0.255548 4 C pz 78 0.221665 3 Cl py
46 0.191406 2 C pz 107 0.181028 4 C py
100 0.174789 4 C pz 66 -0.158986 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.234027D-02
MO Center= 2.3D-01, 8.5D-02, -2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.926967 2 C s 80 -1.258606 3 Cl s
178 -0.876033 10 H s 14 0.753492 1 C s
45 0.733890 2 C py 158 -0.507076 8 H s
39 0.501232 2 C s 44 0.430036 2 C px
148 -0.402177 7 H s 83 0.396237 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.545649D-02
MO Center= -8.4D-01, -8.3D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.642062 1 C s 43 -1.768529 2 C s
109 1.530026 4 C s 168 -1.201722 9 H s
178 -0.851255 10 H s 46 -0.806401 2 C pz
128 -0.680777 5 H s 148 -0.678416 7 H s
80 0.664013 3 Cl s 44 0.584394 2 C px
Vector 24 Occ=0.000000D+00 E= 4.920308D-03
MO Center= -5.4D-01, -8.5D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.844559 1 C s 43 -2.724826 2 C s
178 2.402405 10 H s 158 -1.452322 8 H s
128 -1.325252 5 H s 46 0.876486 2 C pz
138 0.787316 6 H s 177 0.546549 10 H s
45 -0.543569 2 C py 110 -0.486943 4 C px
Vector 25 Occ=0.000000D+00 E= 8.132383D-03
MO Center= 2.4D-01, -1.5D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.562433 1 C s 109 -2.554983 4 C s
138 2.019004 6 H s 128 1.433321 5 H s
148 -1.243358 7 H s 43 -0.681966 2 C s
168 -0.629288 9 H s 178 -0.593196 10 H s
110 -0.562464 4 C px 158 -0.499370 8 H s
Vector 26 Occ=0.000000D+00 E= 2.786228D-02
MO Center= -1.4D+00, 4.8D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.029428 9 H s 148 -2.491404 7 H s
16 1.075391 1 C py 128 0.971351 5 H s
44 -0.960037 2 C px 138 -0.942854 6 H s
158 -0.946736 8 H s 14 -0.699702 1 C s
43 -0.587242 2 C s 17 0.537178 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.528944D-02
MO Center= -1.3D-01, -9.0D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.472840 2 C s 14 -4.755514 1 C s
109 -4.008572 4 C s 138 3.596043 6 H s
178 -2.970202 10 H s 128 -2.450300 5 H s
112 1.558819 4 C pz 46 -1.545040 2 C pz
15 -1.501064 1 C px 168 1.400691 9 H s
Vector 28 Occ=0.000000D+00 E= 4.404633D-02
MO Center= -9.3D-01, -7.9D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.059507 2 C s 128 3.895325 5 H s
109 -3.535735 4 C s 158 -3.505951 8 H s
148 3.389151 7 H s 138 -3.093682 6 H s
110 2.758848 4 C px 16 -1.765198 1 C py
44 -1.540161 2 C px 46 1.119745 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.618027D-02
MO Center= 2.7D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.016227 2 C s 109 -7.056185 4 C s
14 -5.864233 1 C s 168 -3.797707 9 H s
178 3.150962 10 H s 46 2.548248 2 C pz
158 2.458256 8 H s 17 -2.305628 1 C pz
15 -2.216153 1 C px 45 -2.125126 2 C py
Vector 30 Occ=0.000000D+00 E= 7.024702D-02
MO Center= -4.0D-01, -8.0D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.274511 2 C s 109 -7.929769 4 C s
14 -6.420578 1 C s 45 -4.338490 2 C py
158 2.414108 8 H s 16 2.332176 1 C py
111 -2.251692 4 C py 178 1.976157 10 H s
44 -1.710710 2 C px 110 1.677352 4 C px
Vector 31 Occ=0.000000D+00 E= 7.363392D-02
MO Center= -3.8D-01, 1.2D-02, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.091768 2 C s 14 -8.863345 1 C s
44 -4.603734 2 C px 15 -3.621752 1 C px
80 -2.830980 3 Cl s 178 2.576524 10 H s
46 2.434483 2 C pz 128 2.078426 5 H s
110 1.788768 4 C px 138 -1.433159 6 H s
Vector 32 Occ=0.000000D+00 E= 8.525558D-02
MO Center= -1.8D-01, 2.9D-02, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.739477 2 C s 109 -9.509412 4 C s
14 -5.575630 1 C s 45 -3.889402 2 C py
111 -2.629274 4 C py 138 -2.545734 6 H s
178 2.295331 10 H s 110 2.206790 4 C px
168 2.150562 9 H s 46 2.058874 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.237803D-02
MO Center= 2.1D-01, -3.2D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.537658 4 C s 14 -3.968925 1 C s
44 -3.129049 2 C px 45 2.341083 2 C py
128 -2.341341 5 H s 43 1.531598 2 C s
105 1.333317 4 C s 158 1.281154 8 H s
148 -1.012274 7 H s 111 -0.965365 4 C py
Vector 34 Occ=0.000000D+00 E= 1.073460D-01
MO Center= -1.1D-01, 9.9D-02, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.056023 4 C s 46 -6.166514 2 C pz
43 -4.965028 2 C s 45 3.758515 2 C py
80 3.616259 3 Cl s 178 -3.038014 10 H s
17 2.925635 1 C pz 158 -2.756775 8 H s
15 -2.011080 1 C px 138 -1.893533 6 H s
Vector 35 Occ=0.000000D+00 E= 1.096952D-01
MO Center= -6.7D-01, -1.3D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.756039 1 C s 109 -7.119242 4 C s
43 -6.436190 2 C s 45 -5.845729 2 C py
44 4.488402 2 C px 80 3.561348 3 Cl s
15 3.149227 1 C px 111 -2.745518 4 C py
148 -2.219982 7 H s 112 1.992935 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.133666D-01
MO Center= 7.6D-02, -5.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.081277 2 C s 109 -15.474760 4 C s
44 7.760457 2 C px 14 7.379151 1 C s
80 -5.174157 3 Cl s 111 -4.917144 4 C py
46 3.797885 2 C pz 158 2.472123 8 H s
15 2.409085 1 C px 148 -2.242195 7 H s
Vector 37 Occ=0.000000D+00 E= 1.163109D-01
MO Center= 3.3D-01, 4.3D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.071538 2 C s 80 -6.349534 3 Cl s
46 3.800927 2 C pz 109 -3.050269 4 C s
15 -2.548689 1 C px 105 -2.421726 4 C s
128 2.432110 5 H s 168 -2.362241 9 H s
82 2.304138 3 Cl py 17 -2.089515 1 C pz
Vector 38 Occ=0.000000D+00 E= 1.207379D-01
MO Center= 5.4D-01, -4.3D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.635486 4 C s 43 9.411464 2 C s
44 4.567092 2 C px 111 -3.943394 4 C py
178 -2.484022 10 H s 80 -2.388380 3 Cl s
158 2.282102 8 H s 16 2.255667 1 C py
14 2.177472 1 C s 46 2.076677 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.269392D-01
MO Center= -7.4D-01, -6.4D-01, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.161575 1 C s 43 -6.995719 2 C s
178 4.232679 10 H s 128 -3.947982 5 H s
44 3.879685 2 C px 158 -3.325187 8 H s
110 -2.616849 4 C px 111 -2.213282 4 C py
46 2.137441 2 C pz 148 -2.144816 7 H s
Vector 40 Occ=0.000000D+00 E= 1.314823D-01
MO Center= 2.9D-01, -1.6D+00, 8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.861559 5 H s 138 4.803591 6 H s
111 3.969471 4 C py 15 -3.933254 1 C px
148 -3.651847 7 H s 44 -3.576729 2 C px
14 -3.461116 1 C s 110 -2.943375 4 C px
158 -2.923550 8 H s 16 2.299144 1 C py
Vector 41 Occ=0.000000D+00 E= 1.416458D-01
MO Center= 6.6D-01, -8.8D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.813159 4 C s 14 -11.285640 1 C s
44 -8.463627 2 C px 178 5.931878 10 H s
46 5.670019 2 C pz 138 -5.566674 6 H s
43 -4.991827 2 C s 112 -4.482864 4 C pz
128 3.924868 5 H s 111 3.737547 4 C py
Vector 42 Occ=0.000000D+00 E= 1.441365D-01
MO Center= -7.1D-01, -8.3D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.832667 2 C s 14 28.319563 1 C s
15 7.640809 1 C px 138 -5.815496 6 H s
44 5.386847 2 C px 128 5.333906 5 H s
110 4.570624 4 C px 178 2.402306 10 H s
105 2.377870 4 C s 112 -2.385309 4 C pz
Vector 43 Occ=0.000000D+00 E= 1.502473D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.788397 4 C s 43 -11.751540 2 C s
168 6.661625 9 H s 148 -6.279702 7 H s
110 -6.189343 4 C px 46 -5.846192 2 C pz
16 5.188914 1 C py 138 4.688925 6 H s
128 -4.512472 5 H s 178 -3.466206 10 H s
Vector 44 Occ=0.000000D+00 E= 1.560737D-01
MO Center= -1.4D+00, -5.7D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.804804 2 C s 109 -18.329291 4 C s
14 -13.354423 1 C s 158 -7.328885 8 H s
80 -6.899185 3 Cl s 17 5.224817 1 C pz
168 5.211071 9 H s 110 4.108264 4 C px
148 4.118805 7 H s 44 -3.747441 2 C px
Vector 45 Occ=0.000000D+00 E= 1.678979D-01
MO Center= -5.8D-01, -3.3D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.956011 2 C s 109 -16.534056 4 C s
14 -6.892057 1 C s 45 -5.655375 2 C py
46 5.025278 2 C pz 178 4.286047 10 H s
111 -4.056508 4 C py 128 -2.347681 5 H s
80 -2.276997 3 Cl s 158 2.286861 8 H s
Vector 46 Occ=0.000000D+00 E= 1.855401D-01
MO Center= -3.6D-01, -4.8D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.986262 2 C s 14 18.971906 1 C s
44 10.134221 2 C px 80 6.359785 3 Cl s
15 5.005267 1 C px 45 -4.782576 2 C py
110 -3.565504 4 C px 128 -3.517097 5 H s
112 3.317414 4 C pz 127 -2.761539 5 H s
Vector 47 Occ=0.000000D+00 E= 1.953254D-01
MO Center= -6.5D-01, -7.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.857767 2 C s 109 -21.377514 4 C s
14 -16.355333 1 C s 110 7.993016 4 C px
46 6.350229 2 C pz 45 -6.151994 2 C py
44 -4.875530 2 C px 138 -4.895634 6 H s
111 -4.350345 4 C py 15 -4.281611 1 C px
Vector 48 Occ=0.000000D+00 E= 2.207104D-01
MO Center= 3.6D-01, -2.2D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.311001 4 C s 80 -17.487351 3 Cl s
45 9.852188 2 C py 43 -5.896307 2 C s
46 4.597931 2 C pz 111 4.104396 4 C py
82 3.947216 3 Cl py 168 3.682852 9 H s
83 3.625074 3 Cl pz 64 3.222096 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.404391D-01
MO Center= 1.4D-01, -5.6D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.221454 2 C s 109 -12.700836 4 C s
44 7.686046 2 C px 80 -6.905124 3 Cl s
14 -5.929064 1 C s 111 -5.402721 4 C py
128 -4.724322 5 H s 112 4.271080 4 C pz
177 -3.511789 10 H s 110 -3.220991 4 C px
Vector 50 Occ=0.000000D+00 E= 2.562120D-01
MO Center= -6.4D-01, -2.3D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.991874 2 C s 14 -21.582384 1 C s
109 -13.356089 4 C s 10 -8.083909 1 C s
39 6.977780 2 C s 148 4.519650 7 H s
178 -4.198797 10 H s 147 3.516190 7 H s
105 -3.303985 4 C s 16 -2.973875 1 C py
Vector 51 Occ=0.000000D+00 E= 2.605233D-01
MO Center= 1.5D-01, -8.4D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.056688 1 C s 109 -11.248625 4 C s
110 9.428489 4 C px 46 7.621088 2 C pz
138 -6.620073 6 H s 178 4.865278 10 H s
15 4.741349 1 C px 45 -4.695203 2 C py
137 -3.824271 6 H s 39 -3.564988 2 C s
Vector 52 Occ=0.000000D+00 E= 2.986352D-01
MO Center= -6.1D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.982422 2 C s 109 -19.234055 4 C s
80 -17.624414 3 Cl s 46 6.958106 2 C pz
14 5.635714 1 C s 157 -5.102726 8 H s
177 -5.065269 10 H s 111 -4.285848 4 C py
110 3.532268 4 C px 167 -3.540510 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565819D-01
MO Center= -3.9D-01, -5.4D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.708436 2 C s 10 -6.395350 1 C s
14 -5.252499 1 C s 105 3.870539 4 C s
44 -3.826988 2 C px 80 -3.715871 3 Cl s
109 -3.492938 4 C s 110 3.111214 4 C px
46 2.854453 2 C pz 6 2.279596 1 C s
Vector 54 Occ=0.000000D+00 E= 3.660477D-01
MO Center= 3.9D-01, 2.5D-01, 2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.856905 2 C s 105 -6.335787 4 C s
80 -4.862062 3 Cl s 109 -4.188432 4 C s
46 3.383543 2 C pz 82 2.244355 3 Cl py
101 2.246425 4 C s 14 -2.040529 1 C s
45 -2.007578 2 C py 44 -1.803521 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883766D-01
MO Center= 1.9D-01, 7.5D-01, 6.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.087113 2 C s 43 -4.573948 2 C s
14 4.188916 1 C s 46 4.158622 2 C pz
178 3.733895 10 H s 64 -3.449372 3 Cl s
105 -2.929733 4 C s 138 -2.652279 6 H s
110 2.633458 4 C px 44 -2.543730 2 C px
Vector 56 Occ=0.000000D+00 E= 4.004140D-01
MO Center= -2.7D-01, -1.2D-01, -7.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.623300 2 C s 109 -15.392195 4 C s
110 4.644961 4 C px 128 3.502023 5 H s
46 3.084523 2 C pz 158 -3.045032 8 H s
45 -3.012856 2 C py 17 2.922668 1 C pz
157 -2.922622 8 H s 80 -2.623379 3 Cl s
Vector 57 Occ=0.000000D+00 E= 4.014738D-01
MO Center= -5.8D-01, -7.5D-01, -4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.089597 4 C s 10 7.003924 1 C s
45 3.754811 2 C py 128 3.580738 5 H s
147 -3.576037 7 H s 80 -3.508198 3 Cl s
111 3.100925 4 C py 112 -3.073356 4 C pz
138 -3.020619 6 H s 137 -2.908909 6 H s
Vector 58 Occ=0.000000D+00 E= 4.180550D-01
MO Center= 4.1D-02, 4.8D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.467928 1 C s 43 -9.039810 2 C s
109 6.547812 4 C s 39 5.500821 2 C s
10 -4.765380 1 C s 46 -3.468257 2 C pz
44 2.809338 2 C px 105 -2.708889 4 C s
178 -2.355088 10 H s 64 -2.017861 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.305239D-01
MO Center= -2.3D-01, 1.7D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.745517 4 C s 14 -8.883015 1 C s
10 5.324069 1 C s 44 -4.754821 2 C px
105 -3.006255 4 C s 43 -2.695325 2 C s
45 2.389130 2 C py 15 -2.181137 1 C px
40 1.812192 2 C px 80 1.788634 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.418962D-01
MO Center= 6.7D-02, 4.3D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.747600 2 C s 105 -4.877718 4 C s
109 2.832340 4 C s 10 -2.411575 1 C s
35 -1.838084 2 C s 46 -1.826981 2 C pz
177 -1.829452 10 H s 178 -1.654748 10 H s
138 -1.512373 6 H s 101 1.359469 4 C s
Vector 61 Occ=0.000000D+00 E= 4.464158D-01
MO Center= 1.5D-01, 1.9D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.990732 2 C s 14 -12.677394 1 C s
109 -6.631249 4 C s 80 -4.358476 3 Cl s
44 -3.993621 2 C px 46 3.799569 2 C pz
105 -3.054878 4 C s 39 -2.831188 2 C s
15 -2.768415 1 C px 178 1.973292 10 H s
Vector 62 Occ=0.000000D+00 E= 4.583144D-01
MO Center= -4.3D-01, -3.3D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.154181 2 C s 14 -4.746568 1 C s
80 -4.056937 3 Cl s 10 -3.699213 1 C s
109 -3.531029 4 C s 128 -2.391213 5 H s
177 -2.310472 10 H s 178 -2.293928 10 H s
111 -2.116294 4 C py 17 2.014605 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.630747D-01
MO Center= 4.2D-01, -2.1D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.211452 2 C s 46 -5.178439 2 C pz
109 5.100524 4 C s 14 -4.741555 1 C s
43 -4.455554 2 C s 45 3.338316 2 C py
178 -3.015898 10 H s 138 2.525754 6 H s
64 2.439113 3 Cl s 111 2.415136 4 C py
Vector 64 Occ=0.000000D+00 E= 4.904858D-01
MO Center= -8.5D-02, -2.9D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.795911 2 C s 80 -4.937236 3 Cl s
105 -4.278146 4 C s 46 3.966743 2 C pz
110 3.930129 4 C px 138 -3.794309 6 H s
16 -2.945755 1 C py 178 2.654194 10 H s
148 1.927580 7 H s 168 -1.795034 9 H s
Vector 65 Occ=0.000000D+00 E= 5.008309D-01
MO Center= -4.1D-01, -9.9D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.018687 1 C s 39 -11.027777 2 C s
6 -3.216469 1 C s 35 2.926750 2 C s
167 -2.881060 9 H s 177 2.570035 10 H s
127 -2.140923 5 H s 46 1.964554 2 C pz
27 -1.766379 1 C dyy 12 -1.747582 1 C py
Vector 66 Occ=0.000000D+00 E= 5.112238D-01
MO Center= 1.8D-02, -7.5D-01, -4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.651301 4 C s 39 3.960658 2 C s
80 -3.522380 3 Cl s 14 3.159771 1 C s
101 -3.055312 4 C s 109 -2.791113 4 C s
10 2.147332 1 C s 64 2.153229 3 Cl s
128 1.796582 5 H s 122 -1.771481 4 C dyy
Vector 67 Occ=0.000000D+00 E= 5.201665D-01
MO Center= -9.3D-01, -5.2D-01, -6.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.013574 2 C s 14 -7.945402 1 C s
39 -6.367395 2 C s 80 -3.142326 3 Cl s
13 2.774970 1 C pz 44 -2.654794 2 C px
167 2.504951 9 H s 158 2.440292 8 H s
110 2.211098 4 C px 147 2.038151 7 H s
Vector 68 Occ=0.000000D+00 E= 5.283143D-01
MO Center= -1.2D+00, 3.2D-01, -8.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.851354 1 C s 43 -4.548575 2 C s
39 -3.882436 2 C s 148 3.241814 7 H s
147 -2.789684 7 H s 6 -2.280087 1 C s
12 2.289814 1 C py 177 2.281215 10 H s
105 2.139881 4 C s 15 1.651570 1 C px
Vector 69 Occ=0.000000D+00 E= 5.324038D-01
MO Center= 4.2D-01, -9.5D-01, -7.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.180577 1 C s 109 -4.983558 4 C s
10 -4.146594 1 C s 105 4.151342 4 C s
39 3.188351 2 C s 137 -2.987356 6 H s
40 -2.872720 2 C px 44 2.479888 2 C px
11 -2.257477 1 C px 15 2.056212 1 C px
Vector 70 Occ=0.000000D+00 E= 5.439509D-01
MO Center= -3.0D-01, -4.7D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.972064 4 C s 80 -4.768551 3 Cl s
64 2.664576 3 Cl s 109 2.558447 4 C s
127 -2.535791 5 H s 39 -2.295305 2 C s
12 2.118472 1 C py 41 2.015689 2 C py
44 2.011655 2 C px 147 -1.609113 7 H s
Vector 71 Occ=0.000000D+00 E= 5.495770D-01
MO Center= -7.7D-01, -6.4D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.860945 2 C s 39 8.391714 2 C s
80 -6.844698 3 Cl s 109 -4.356189 4 C s
105 -3.716140 4 C s 11 -3.575612 1 C px
44 3.335156 2 C px 177 -3.213660 10 H s
128 -2.666660 5 H s 111 -2.542794 4 C py
Vector 72 Occ=0.000000D+00 E= 5.578183D-01
MO Center= -2.2D-01, -7.9D-01, -7.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.594465 2 C s 109 -9.568014 4 C s
14 -8.799308 1 C s 64 -4.627514 3 Cl s
10 -3.180951 1 C s 15 -2.521104 1 C px
45 -2.298658 2 C py 107 -2.010088 4 C py
110 1.976202 4 C px 44 -1.939593 2 C px
Vector 73 Occ=0.000000D+00 E= 5.669988D-01
MO Center= 2.1D-01, -6.2D-01, -6.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.296534 2 C s 14 -17.877673 1 C s
39 9.573970 2 C s 109 -9.436898 4 C s
10 -5.955948 1 C s 177 -5.575106 10 H s
105 -4.032116 4 C s 64 -3.824934 3 Cl s
15 -3.098043 1 C px 178 -2.648651 10 H s
Vector 74 Occ=0.000000D+00 E= 5.941036D-01
MO Center= -6.8D-02, -6.7D-01, -6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.059844 2 C s 109 -14.318500 4 C s
10 6.901985 1 C s 64 -5.442376 3 Cl s
110 5.268298 4 C px 46 4.203445 2 C pz
157 -3.978187 8 H s 39 -3.729995 2 C s
45 -3.451939 2 C py 44 -3.251604 2 C px
Vector 75 Occ=0.000000D+00 E= 5.952998D-01
MO Center= -8.8D-02, -8.7D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.171363 1 C s 109 -8.062900 4 C s
44 4.708002 2 C px 43 4.260898 2 C s
64 -4.256122 3 Cl s 39 3.919019 2 C s
177 -3.803080 10 H s 10 3.779838 1 C s
137 3.314344 6 H s 127 -3.178254 5 H s
Vector 76 Occ=0.000000D+00 E= 6.235507D-01
MO Center= -1.6D-01, -2.5D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.312015 2 C s 80 -12.390962 3 Cl s
105 -8.791315 4 C s 39 6.711865 2 C s
10 5.922050 1 C s 45 4.273004 2 C py
46 4.192094 2 C pz 157 -4.000109 8 H s
107 -3.751796 4 C py 41 -3.406050 2 C py
Vector 77 Occ=0.000000D+00 E= 6.594050D-01
MO Center= 6.5D-02, -5.7D-01, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.787640 2 C s 109 -16.003680 4 C s
39 -12.287941 2 C s 105 9.558309 4 C s
80 -4.977737 3 Cl s 10 -4.552525 1 C s
14 4.345802 1 C s 46 3.907894 2 C pz
111 -3.909755 4 C py 110 3.826786 4 C px
Vector 78 Occ=0.000000D+00 E= 6.708928D-01
MO Center= -4.4D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.247074 2 C s 39 -13.644836 2 C s
10 10.323206 1 C s 14 -9.706569 1 C s
109 -9.364547 4 C s 40 3.989934 2 C px
35 3.529869 2 C s 44 -3.083578 2 C px
105 2.830694 4 C s 11 2.768109 1 C px
Vector 79 Occ=0.000000D+00 E= 7.139514D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.245640 2 C s 39 -12.453654 2 C s
14 -11.276307 1 C s 10 7.467206 1 C s
105 4.380473 4 C s 109 -4.200900 4 C s
35 3.442623 2 C s 11 2.588670 1 C px
15 -2.510052 1 C px 40 2.111540 2 C px
Vector 80 Occ=0.000000D+00 E= 7.354386D-01
MO Center= -1.8D-01, -6.5D-01, -5.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.001985 1 C s 39 4.912017 2 C s
105 -3.733566 4 C s 109 3.548961 4 C s
43 -3.349360 2 C s 10 -2.194768 1 C s
106 -2.055250 4 C px 80 -2.003375 3 Cl s
147 -1.738370 7 H s 136 1.721277 6 H s
Vector 81 Occ=0.000000D+00 E= 7.694212D-01
MO Center= -4.2D-01, -2.9D-01, -9.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.443562 1 C s 14 -4.287856 1 C s
39 -2.076152 2 C s 80 2.081613 3 Cl s
105 -1.885079 4 C s 6 -1.600138 1 C s
109 1.413335 4 C s 46 -1.278137 2 C pz
11 1.133893 1 C px 110 -1.126498 4 C px
Vector 82 Occ=0.000000D+00 E= 7.740474D-01
MO Center= 1.9D-01, 2.8D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.018543 2 C s 39 -11.655875 2 C s
64 8.705808 3 Cl s 80 -6.328319 3 Cl s
10 5.065157 1 C s 14 -4.584339 1 C s
63 -3.253276 3 Cl s 35 3.155691 2 C s
90 -1.965789 3 Cl dxx 58 1.884310 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.323021D-01
MO Center= -7.1D-01, -5.1D-01, -4.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.404898 2 C s 80 -2.490578 3 Cl s
44 1.592091 2 C px 109 -1.578637 4 C s
40 -1.373622 2 C px 106 1.370400 4 C px
136 -1.312490 6 H s 42 -1.266774 2 C pz
128 -1.219919 5 H s 41 1.087365 2 C py
Vector 84 Occ=0.000000D+00 E= 8.790550D-01
MO Center= 1.3D-01, -1.4D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.007316 4 C px 40 -2.004658 2 C px
136 -1.699378 6 H s 44 1.568684 2 C px
110 -1.491534 4 C px 108 -1.417979 4 C pz
14 1.404541 1 C s 138 1.390369 6 H s
128 -1.248909 5 H s 126 1.177516 5 H s
Vector 85 Occ=0.000000D+00 E= 9.064554D-01
MO Center= 1.8D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.453850 2 C s 109 -6.678117 4 C s
10 -4.671236 1 C s 64 3.416108 3 Cl s
105 3.409113 4 C s 39 -3.095861 2 C s
80 -2.614888 3 Cl s 42 -2.440868 2 C pz
40 -1.788817 2 C px 46 1.666612 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.382645D-01
MO Center= -4.9D-01, -3.2D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.669037 2 C pz 39 4.299091 2 C s
40 -3.665758 2 C px 105 -2.962226 4 C s
41 -2.791369 2 C py 177 2.584429 10 H s
106 2.562149 4 C px 176 2.397794 10 H s
11 -2.007994 1 C px 10 -1.847749 1 C s
Vector 87 Occ=0.000000D+00 E= 9.518888D-01
MO Center= -4.8D-01, -7.3D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.056652 2 C s 105 -4.732808 4 C s
43 -4.391849 2 C s 41 -2.865988 2 C py
14 2.607819 1 C s 10 -2.502613 1 C s
109 2.432306 4 C s 46 -2.282714 2 C pz
110 -2.170583 4 C px 64 1.857321 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.807582D-01
MO Center= 5.8D-03, -5.5D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.449018 3 Cl s 39 5.171307 2 C s
14 3.087775 1 C s 35 -2.094763 2 C s
63 1.892484 3 Cl s 177 -1.569004 10 H s
58 -1.541778 2 C dzz 41 1.514754 2 C py
43 -1.405510 2 C s 107 1.314704 4 C py
Vector 89 Occ=0.000000D+00 E= 1.009015D+00
MO Center= -7.3D-01, -4.8D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.844046 2 C s 105 -3.837609 4 C s
39 3.493693 2 C s 109 -2.764438 4 C s
12 -2.313084 1 C py 80 -1.652288 3 Cl s
146 1.604575 7 H s 101 1.484650 4 C s
64 -1.450991 3 Cl s 16 1.290187 1 C py
Vector 90 Occ=0.000000D+00 E= 1.027686D+00
MO Center= -9.0D-02, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.496324 1 C s 64 2.107851 3 Cl s
109 -2.116155 4 C s 43 -1.822876 2 C s
10 -1.805166 1 C s 41 1.504573 2 C py
40 -1.373541 2 C px 12 -1.356879 1 C py
128 1.330011 5 H s 105 1.178770 4 C s
Vector 91 Occ=0.000000D+00 E= 1.088615D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.057784 2 C s 13 3.992116 1 C pz
10 3.836813 1 C s 42 -3.711364 2 C pz
39 -3.346382 2 C s 14 2.653750 1 C s
64 2.109060 3 Cl s 166 1.916328 9 H s
6 -1.845791 1 C s 35 1.754331 2 C s
Vector 92 Occ=0.000000D+00 E= 1.106627D+00
MO Center= -7.9D-01, -4.3D-01, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.905803 2 C s 39 6.794216 2 C s
14 -4.846865 1 C s 105 -4.170620 4 C s
64 -3.206893 3 Cl s 41 -3.148863 2 C py
44 -2.601854 2 C px 10 -2.347298 1 C s
40 2.290356 2 C px 12 1.890050 1 C py
Vector 93 Occ=0.000000D+00 E= 1.120900D+00
MO Center= -5.9D-01, -7.8D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.422874 2 C s 109 -4.557178 4 C s
41 3.879502 2 C py 10 -3.754380 1 C s
64 -3.610426 3 Cl s 46 2.852894 2 C pz
45 -2.366057 2 C py 12 -2.229856 1 C py
13 1.978654 1 C pz 101 1.834198 4 C s
Vector 94 Occ=0.000000D+00 E= 1.141239D+00
MO Center= -2.0D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.871309 2 C s 39 -4.518427 2 C s
14 -3.886485 1 C s 109 -3.395425 4 C s
42 -2.700145 2 C pz 41 2.563807 2 C py
35 1.967632 2 C s 12 -1.755660 1 C py
176 -1.509776 10 H s 64 1.434851 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.161956D+00
MO Center= -5.8D-01, -4.9D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.875484 1 C s 39 -4.548032 2 C s
105 -3.300146 4 C s 101 2.969924 4 C s
46 2.852879 2 C pz 6 -2.115163 1 C s
178 2.032660 10 H s 119 1.966043 4 C dxx
124 1.845678 4 C dzz 27 -1.803142 1 C dyy
Vector 96 Occ=0.000000D+00 E= 1.193264D+00
MO Center= -3.0D-01, -8.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.605114 2 C s 105 -10.471711 4 C s
39 8.218317 2 C s 10 -5.246661 1 C s
109 -5.123754 4 C s 14 -4.683539 1 C s
107 -3.654219 4 C py 101 3.576620 4 C s
80 -3.105785 3 Cl s 124 2.652010 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.206268D+00
MO Center= -6.2D-01, -6.0D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.819920 1 C s 105 -5.454735 4 C s
11 3.233313 1 C px 40 2.866172 2 C px
6 -2.837046 1 C s 29 -2.737794 1 C dzz
43 2.559049 2 C s 27 -1.864361 1 C dyy
157 -1.860300 8 H s 101 1.806828 4 C s
Vector 98 Occ=0.000000D+00 E= 1.234221D+00
MO Center= -9.9D-02, -7.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.103492 2 C s 40 4.011607 2 C px
10 3.884519 1 C s 109 3.578009 4 C s
105 -3.556366 4 C s 11 2.800911 1 C px
39 2.284284 2 C s 107 -2.253639 4 C py
110 -1.893857 4 C px 24 1.791369 1 C dxx
Vector 99 Occ=0.000000D+00 E= 1.264114D+00
MO Center= -8.4D-01, -5.8D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.983737 4 C s 43 -3.409077 2 C s
10 -3.297329 1 C s 14 3.274867 1 C s
107 3.210131 4 C py 41 3.151155 2 C py
80 2.636941 3 Cl s 44 2.491327 2 C px
40 -2.349092 2 C px 64 -2.308288 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.266392D+00
MO Center= -4.8D-01, -7.2D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.768565 2 C s 109 -6.146403 4 C s
39 -6.009847 2 C s 105 4.530673 4 C s
10 -2.885389 1 C s 14 -2.458870 1 C s
58 2.448743 2 C dzz 35 2.323990 2 C s
41 2.298366 2 C py 106 -2.036838 4 C px
Vector 101 Occ=0.000000D+00 E= 1.309449D+00
MO Center= -6.7D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.094065 1 C s 39 -4.071102 2 C s
40 -2.875641 2 C px 10 -2.743110 1 C s
119 2.302059 4 C dxx 136 -2.255233 6 H s
101 2.017231 4 C s 11 1.596812 1 C px
122 1.591974 4 C dyy 27 1.425165 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.330716D+00
MO Center= -3.3D-01, -4.3D-01, -5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.479394 2 C s 39 -2.957284 2 C s
10 -2.895928 1 C s 109 -2.668897 4 C s
6 2.304507 1 C s 24 1.977977 1 C dxx
40 1.946627 2 C px 58 1.565478 2 C dzz
64 1.490351 3 Cl s 29 1.482292 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.358448D+00
MO Center= -6.5D-01, -5.4D-01, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.976147 2 C s 39 -3.504129 2 C s
146 -3.097948 7 H s 101 2.964072 4 C s
119 2.740247 4 C dxx 41 2.603835 2 C py
177 -2.377199 10 H s 14 -2.236772 1 C s
122 2.177571 4 C dyy 105 -2.140453 4 C s
Vector 104 Occ=0.000000D+00 E= 1.376665D+00
MO Center= -3.6D-01, -8.1D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.469530 2 C s 39 -7.497689 2 C s
14 -4.988684 1 C s 109 -4.379437 4 C s
40 3.808520 2 C px 35 3.124308 2 C s
6 2.969455 1 C s 80 -2.939392 3 Cl s
56 2.905911 2 C dyy 29 2.686027 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.397247D+00
MO Center= -4.5D-01, -1.2D-01, -9.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.456381 2 C s 39 7.008561 2 C s
109 -6.494905 4 C s 177 -3.876535 10 H s
14 -2.716382 1 C s 80 -2.640960 3 Cl s
40 -2.300946 2 C px 10 -2.004537 1 C s
28 -1.990636 1 C dyz 111 -1.526753 4 C py
Vector 106 Occ=0.000000D+00 E= 1.406177D+00
MO Center= 3.4D-01, -1.3D+00, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.113163 2 C s 43 -5.041780 2 C s
109 4.337443 4 C s 10 -4.313354 1 C s
137 -2.833612 6 H s 35 -2.618541 2 C s
105 -2.446522 4 C s 106 2.364455 4 C px
56 -2.179197 2 C dyy 53 -1.867112 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.419641D+00
MO Center= -6.9D-01, -9.5D-01, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.382649 4 C s 105 -4.795727 4 C s
43 -3.813168 2 C s 156 -2.917943 8 H s
101 2.841592 4 C s 122 2.743220 4 C dyy
126 -2.721746 5 H s 166 2.665666 9 H s
13 2.484930 1 C pz 28 -2.351476 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.436209D+00
MO Center= -2.9D-01, -7.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.041413 1 C s 43 -8.427739 2 C s
6 -4.216866 1 C s 109 4.007563 4 C s
29 -3.883465 1 C dzz 166 3.374567 9 H s
27 -2.946074 1 C dyy 80 2.871219 3 Cl s
24 -2.795412 1 C dxx 105 -2.116370 4 C s
Vector 109 Occ=0.000000D+00 E= 1.455620D+00
MO Center= -3.8D-01, -1.0D+00, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.282337 1 C s 43 6.612589 2 C s
6 -5.031652 1 C s 39 -4.889258 2 C s
105 4.415842 4 C s 29 -3.873154 1 C dzz
156 3.254952 8 H s 27 -3.097619 1 C dyy
35 3.056109 2 C s 24 -2.962925 1 C dxx
Vector 110 Occ=0.000000D+00 E= 1.501031D+00
MO Center= -5.2D-01, -5.3D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.029319 2 C s 105 -8.928078 4 C s
43 -8.820006 2 C s 109 8.527269 4 C s
10 -7.748276 1 C s 14 -3.440777 1 C s
35 -3.371878 2 C s 157 3.328622 8 H s
53 -3.252827 2 C dxx 58 -2.994977 2 C dzz
Vector 111 Occ=0.000000D+00 E= 1.517654D+00
MO Center= -3.8D-01, -5.6D-01, -5.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.780484 2 C s 10 -5.762973 1 C s
43 -3.472274 2 C s 26 -3.039074 1 C dxz
56 -2.934850 2 C dyy 105 2.531542 4 C s
55 -2.378442 2 C dxz 35 -2.341001 2 C s
58 -2.284888 2 C dzz 166 1.866164 9 H s
Vector 112 Occ=0.000000D+00 E= 1.539247D+00
MO Center= -9.8D-01, -3.5D-01, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.021088 2 C s 105 -10.031373 4 C s
43 4.747565 2 C s 10 4.294435 1 C s
80 -3.040147 3 Cl s 14 2.963751 1 C s
157 -2.871219 8 H s 54 -2.763297 2 C dxy
41 -2.522411 2 C py 11 -2.390767 1 C px
Vector 113 Occ=0.000000D+00 E= 1.553881D+00
MO Center= -7.9D-01, -4.0D-01, -5.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.913490 2 C s 43 -12.734635 2 C s
14 10.417061 1 C s 10 -6.424078 1 C s
35 -5.869128 2 C s 176 4.827484 10 H s
6 4.624289 1 C s 58 -4.564426 2 C dzz
56 -3.604830 2 C dyy 146 -3.340325 7 H s
Vector 114 Occ=0.000000D+00 E= 1.651143D+00
MO Center= -2.3D-01, -8.0D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.297819 2 C s 136 5.434955 6 H s
109 -5.181876 4 C s 119 -4.616766 4 C dxx
176 -4.248339 10 H s 64 -4.129201 3 Cl s
57 -3.396191 2 C dyz 101 -3.308637 4 C s
10 -2.911149 1 C s 27 2.746812 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.695235D+00
MO Center= -4.5D-02, -4.8D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.596891 1 C s 126 -4.709212 5 H s
80 -3.980246 3 Cl s 64 3.795361 3 Cl s
6 3.577647 1 C s 54 3.479879 2 C dxy
101 3.458875 4 C s 123 -3.407257 4 C dyz
53 -3.374749 2 C dxx 120 2.541409 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.763287D+00
MO Center= 3.9D-01, 5.8D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.969519 3 Cl s 39 -6.475991 2 C s
80 -5.452127 3 Cl s 95 -4.603118 3 Cl dzz
90 -4.567453 3 Cl dxx 93 -4.581824 3 Cl dyy
35 3.220450 2 C s 53 2.920877 2 C dxx
109 2.795838 4 C s 58 2.565310 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247907D+00
MO Center= 4.4D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.236525 4 C s 14 -1.566739 1 C s
43 -1.563533 2 C s 74 -1.467634 3 Cl px
75 1.350590 3 Cl py 71 1.308204 3 Cl px
72 -1.206888 3 Cl py 77 0.892036 3 Cl px
78 -0.889791 3 Cl py 76 -0.751651 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260220D+00
MO Center= 5.1D-01, 1.0D+00, 6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.445052 2 C s 39 -2.538572 2 C s
76 1.534969 3 Cl pz 74 -1.379295 3 Cl px
73 -1.371530 3 Cl pz 14 -1.336038 1 C s
71 1.217837 3 Cl px 80 -1.159130 3 Cl s
109 -1.028095 4 C s 10 0.991703 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333027D+00
MO Center= 4.9D-01, 8.8D-01, 5.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.681725 2 C s 39 3.228866 2 C s
105 -2.131450 4 C s 14 -2.084599 1 C s
10 -1.994625 1 C s 109 -1.779403 4 C s
85 1.167989 3 Cl dxy 6 0.875117 1 C s
86 -0.781576 3 Cl dxz 46 0.773316 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.353460D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.157446 4 C s 43 -2.046387 2 C s
10 -1.897847 1 C s 109 1.653783 4 C s
14 -1.430767 1 C s 80 1.097317 3 Cl s
40 -0.998383 2 C px 107 0.963086 4 C py
46 -0.946188 2 C pz 41 0.844582 2 C py
Vector 121 Occ=0.000000D+00 E= 2.368943D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.907457 3 Cl s 75 1.596376 3 Cl py
109 -1.535609 4 C s 42 1.503332 2 C pz
76 1.274078 3 Cl pz 72 -1.195783 3 Cl py
45 -1.131736 2 C py 39 1.103421 2 C s
73 -0.935202 3 Cl pz 46 -0.866007 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.429438D+00
MO Center= 1.8D-01, 6.2D-01, 4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.948373 2 C s 40 -1.549072 2 C px
10 -1.262972 1 C s 101 1.239501 4 C s
126 -1.128882 5 H s 136 -1.099642 6 H s
86 1.081777 3 Cl dxz 156 1.082017 8 H s
109 -0.928938 4 C s 43 0.905883 2 C s
Vector 123 Occ=0.000000D+00 E= 2.467388D+00
MO Center= 4.2D-01, 7.5D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.075623 2 C s 14 2.914416 1 C s
39 2.778958 2 C s 109 1.563305 4 C s
41 -1.248680 2 C py 46 1.151375 2 C pz
177 1.015933 10 H s 105 -0.992655 4 C s
42 0.935198 2 C pz 178 0.926290 10 H s
Vector 124 Occ=0.000000D+00 E= 2.571340D+00
MO Center= -1.0D+00, -1.6D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.929687 2 C s 109 -3.137210 4 C s
146 -2.729000 7 H s 176 2.506044 10 H s
156 2.357739 8 H s 39 -1.931510 2 C s
13 -1.858934 1 C pz 42 1.741030 2 C pz
14 -1.506339 1 C s 136 -1.421809 6 H s
Vector 125 Occ=0.000000D+00 E= 2.601957D+00
MO Center= 3.2D-01, 5.8D-01, 3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.520196 3 Cl s 43 -3.914892 2 C s
39 -3.726446 2 C s 90 -1.791785 3 Cl dxx
63 -1.745902 3 Cl s 94 1.541737 3 Cl dyz
109 1.426623 4 C s 41 -1.350564 2 C py
14 1.336710 1 C s 88 -1.299793 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.664820D+00
MO Center= -5.0D-01, -8.2D-01, -6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.499664 9 H s 109 -3.215190 4 C s
64 -2.948919 3 Cl s 136 -2.647444 6 H s
14 2.467906 1 C s 13 1.373352 1 C pz
45 -1.355626 2 C py 80 1.354768 3 Cl s
41 1.207519 2 C py 44 1.171908 2 C px
Vector 127 Occ=0.000000D+00 E= 2.692299D+00
MO Center= 2.1D-01, -1.3D+00, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.854318 5 H s 109 3.350343 4 C s
136 1.777179 6 H s 101 -1.633549 4 C s
128 -1.456743 5 H s 64 1.419928 3 Cl s
125 -1.197419 5 H s 43 -1.121412 2 C s
108 -1.118351 4 C pz 119 -1.095268 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743383D+00
MO Center= -2.5D-01, -6.6D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.104544 1 C s 10 -2.347927 1 C s
43 -2.353526 2 C s 146 2.281931 7 H s
39 1.491802 2 C s 136 -1.459314 6 H s
156 1.406038 8 H s 12 -1.051403 1 C py
44 0.822880 2 C px 106 0.811544 4 C px
Vector 129 Occ=0.000000D+00 E= 2.779947D+00
MO Center= 3.0D-01, -9.8D-01, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.613288 10 H s 136 2.463535 6 H s
43 2.328252 2 C s 126 -2.055675 5 H s
106 -1.819864 4 C px 166 1.739850 9 H s
146 -1.711102 7 H s 12 1.554650 1 C py
110 1.520656 4 C px 10 -1.272109 1 C s
Vector 130 Occ=0.000000D+00 E= 2.849612D+00
MO Center= -1.0D-01, -2.7D-01, -7.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.817638 10 H s 42 2.292823 2 C pz
136 -1.884100 6 H s 106 1.775519 4 C px
14 1.699941 1 C s 156 -1.698498 8 H s
41 -1.681793 2 C py 178 -1.608434 10 H s
40 -1.599427 2 C px 146 1.574966 7 H s
Vector 131 Occ=0.000000D+00 E= 2.875539D+00
MO Center= -3.5D-01, -8.5D-01, -4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.504594 2 C s 14 5.387748 1 C s
136 2.784355 6 H s 166 2.777618 9 H s
101 -2.528302 4 C s 126 2.473776 5 H s
156 2.352249 8 H s 109 2.292634 4 C s
6 -1.845021 1 C s 122 -1.799900 4 C dyy
Vector 132 Occ=0.000000D+00 E= 2.942904D+00
MO Center= -5.0D-01, -7.3D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.880952 8 H s 10 -2.556773 1 C s
126 -1.944673 5 H s 43 -1.809894 2 C s
166 1.793638 9 H s 14 1.433497 1 C s
105 1.306511 4 C s 6 -1.116228 1 C s
123 -1.041095 4 C dyz 164 -0.926749 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.037792D+00
MO Center= -5.5D-01, -5.2D-01, -5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.756967 7 H s 43 -2.164772 2 C s
136 1.755811 6 H s 109 1.557761 4 C s
12 -1.368043 1 C py 10 -1.233859 1 C s
105 -1.145502 4 C s 25 0.868238 1 C dxy
120 0.816872 4 C dxy 8 -0.751708 1 C py
Vector 134 Occ=0.000000D+00 E= 3.093600D+00
MO Center= -1.1D+00, -4.6D-01, -6.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.425337 2 C s 166 -2.263611 9 H s
28 1.354296 1 C dyz 13 -1.271146 1 C pz
156 1.258454 8 H s 176 1.121879 10 H s
26 1.074063 1 C dxz 42 0.891832 2 C pz
17 0.856403 1 C pz 80 -0.847284 3 Cl s
Vector 135 Occ=0.000000D+00 E= 3.146351D+00
MO Center= -8.4D-01, -4.7D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.159964 2 C s 156 1.526982 8 H s
109 -1.453850 4 C s 39 -1.267646 2 C s
14 -1.198886 1 C s 126 0.969742 5 H s
26 0.950694 1 C dxz 146 -0.828184 7 H s
20 -0.768710 1 C dxz 58 0.763588 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.218544D+00
MO Center= 2.0D-01, -1.2D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.718254 2 C s 126 2.020642 5 H s
123 1.375642 4 C dyz 146 1.291628 7 H s
156 1.228402 8 H s 105 -1.191113 4 C s
6 -1.078030 1 C s 10 -1.054517 1 C s
121 1.047176 4 C dxz 39 -1.020396 2 C s
Vector 137 Occ=0.000000D+00 E= 3.242100D+00
MO Center= 2.8D-01, -8.2D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275287 2 C s 10 -2.647888 1 C s
35 -2.300591 2 C s 53 -1.845643 2 C dxx
176 1.758258 10 H s 42 1.667755 2 C pz
64 -1.620560 3 Cl s 43 -1.583710 2 C s
101 1.269105 4 C s 38 1.250469 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.248751D+00
MO Center= 1.0D-01, -9.1D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.215928 2 C s 109 -1.980255 4 C s
120 1.813421 4 C dxy 10 -1.706642 1 C s
40 -1.669851 2 C px 41 -1.525071 2 C py
146 1.509320 7 H s 156 1.393910 8 H s
6 -1.206112 1 C s 106 1.203098 4 C px
Vector 139 Occ=0.000000D+00 E= 3.322724D+00
MO Center= -7.7D-01, -5.0D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.977342 1 C s 39 -3.646413 2 C s
11 2.823379 1 C px 40 2.567100 2 C px
126 -2.539367 5 H s 43 -2.464958 2 C s
109 2.028956 4 C s 6 -1.905764 1 C s
101 1.785177 4 C s 27 -1.742289 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.330255D+00
MO Center= 6.1D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.854155 4 C s 10 3.775114 1 C s
109 2.036590 4 C s 11 1.429740 1 C px
40 1.235349 2 C px 137 -1.238800 6 H s
42 1.126231 2 C pz 124 0.978597 4 C dzz
126 0.974072 5 H s 43 -0.895488 2 C s
Vector 141 Occ=0.000000D+00 E= 3.391349D+00
MO Center= 1.2D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.175240 8 H s 13 1.124777 1 C pz
6 0.909702 1 C s 105 0.848151 4 C s
42 -0.840931 2 C pz 146 -0.820018 7 H s
27 0.786553 1 C dyy 9 0.775757 1 C pz
104 -0.762978 4 C pz 117 -0.756994 4 C dyz
Vector 142 Occ=0.000000D+00 E= 3.404929D+00
MO Center= -4.8D-01, -5.8D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.525534 2 C s 109 -2.488826 4 C s
176 -2.174785 10 H s 42 -2.017791 2 C pz
136 -1.926715 6 H s 10 -1.882095 1 C s
11 -1.869051 1 C px 101 1.691160 4 C s
40 -1.666585 2 C px 53 1.616259 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.418199D+00
MO Center= -2.7D-01, -6.7D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.827660 2 C s 105 -2.270753 4 C s
40 -2.194366 2 C px 10 -1.967527 1 C s
101 1.685605 4 C s 14 1.505577 1 C s
11 -1.484225 1 C px 126 -1.446940 5 H s
6 -1.123675 1 C s 24 -1.127083 1 C dxx
Vector 144 Occ=0.000000D+00 E= 3.439258D+00
MO Center= -7.3D-01, -4.1D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.273028 2 C s 10 2.160662 1 C s
156 2.147544 8 H s 39 -1.976756 2 C s
9 -1.843859 1 C pz 41 1.775555 2 C py
57 1.745965 2 C dyz 11 1.480350 1 C px
136 -1.315826 6 H s 13 -1.291688 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452742D+00
MO Center= -1.2D+00, -4.8D-01, -5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.963383 2 C py 109 -1.833938 4 C s
105 1.801264 4 C s 156 -1.527749 8 H s
9 1.510617 1 C pz 26 -1.449103 1 C dxz
12 -1.335700 1 C py 25 -1.314291 1 C dxy
107 1.082482 4 C py 108 -1.041441 4 C pz
Vector 146 Occ=0.000000D+00 E= 3.479959D+00
MO Center= -3.3D-01, -5.6D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.172632 2 C s 109 3.611962 4 C s
43 -3.272611 2 C s 105 -2.947266 4 C s
176 2.788103 10 H s 42 2.322774 2 C pz
41 -1.962381 2 C py 58 -1.823976 2 C dzz
106 1.702162 4 C px 35 -1.628187 2 C s
Vector 147 Occ=0.000000D+00 E= 3.544743D+00
MO Center= -2.3D-01, -5.3D-01, -5.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.602268 4 C s 54 2.377314 2 C dxy
39 -2.330088 2 C s 107 1.956502 4 C py
25 1.811178 1 C dxy 55 -1.772766 2 C dxz
146 1.614059 7 H s 156 -1.416403 8 H s
109 -1.241184 4 C s 8 -1.205595 1 C py
Vector 148 Occ=0.000000D+00 E= 3.557622D+00
MO Center= -3.0D-01, -3.8D-01, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.552070 2 C s 176 -3.001809 10 H s
6 2.940974 1 C s 14 -2.830506 1 C s
156 -2.596261 8 H s 166 -2.501921 9 H s
40 2.444969 2 C px 105 -2.102582 4 C s
29 2.082849 1 C dzz 56 2.036752 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.570127D+00
MO Center= -7.9D-01, -4.9D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.058414 2 C s 39 2.617518 2 C s
105 -2.582512 4 C s 166 2.437296 9 H s
9 2.395506 1 C pz 176 2.347872 10 H s
57 2.317348 2 C dyz 156 -2.307826 8 H s
28 -2.252551 1 C dyz 13 2.133739 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.589660D+00
MO Center= -7.1D-01, -4.1D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.114546 7 H s 166 -2.653460 9 H s
8 -2.518413 1 C py 55 1.976392 2 C dxz
28 1.947221 1 C dyz 12 -1.797277 1 C py
126 -1.711859 5 H s 25 1.486548 1 C dxy
26 1.184516 1 C dxz 136 -1.148344 6 H s
Vector 151 Occ=0.000000D+00 E= 3.620255D+00
MO Center= -2.4D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.425661 2 C s 14 -3.571216 1 C s
101 2.841854 4 C s 109 -2.854383 4 C s
136 -2.855972 6 H s 119 2.478233 4 C dxx
176 -2.237662 10 H s 126 -2.060214 5 H s
58 1.875309 2 C dzz 54 1.814614 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.695358D+00
MO Center= -7.9D-01, -6.8D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.057882 2 C dxy 120 1.912078 4 C dxy
136 1.754158 6 H s 102 -1.719365 4 C px
126 -1.689070 5 H s 123 -1.605288 4 C dyz
146 -1.606514 7 H s 119 -1.262024 4 C dxx
176 -1.065602 10 H s 122 1.004837 4 C dyy
Vector 153 Occ=0.000000D+00 E= 3.742365D+00
MO Center= -1.0D+00, -7.6D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.022661 6 H s 102 -1.796673 4 C px
39 1.690055 2 C s 120 1.581219 4 C dxy
123 -1.415130 4 C dyz 109 1.307021 4 C s
119 -1.257484 4 C dxx 146 -1.182351 7 H s
126 -1.175168 5 H s 54 0.905876 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.849944D+00
MO Center= -2.3D-01, -1.2D+00, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.362637 2 C s 25 -0.851648 1 C dxy
109 -0.720671 4 C s 176 -0.711120 10 H s
39 0.659872 2 C s 102 -0.640621 4 C px
136 0.620322 6 H s 106 0.604356 4 C px
129 0.586983 5 H px 132 -0.571474 5 H px
Vector 155 Occ=0.000000D+00 E= 3.885246D+00
MO Center= -8.5D-01, -6.5D-01, -7.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.410988 1 C s 39 -1.385148 2 C s
109 -1.366871 4 C s 105 1.273102 4 C s
57 1.213643 2 C dyz 136 -1.207589 6 H s
11 -1.160906 1 C px 176 1.156819 10 H s
157 -1.106688 8 H s 110 1.095147 4 C px
Vector 156 Occ=0.000000D+00 E= 3.898889D+00
MO Center= 6.6D-01, -1.8D+00, -9.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.331861 2 C s 39 1.389390 2 C s
109 -1.262210 4 C s 80 -1.070215 3 Cl s
10 -1.030996 1 C s 64 -0.833084 3 Cl s
141 0.768894 6 H pz 144 -0.691237 6 H pz
11 -0.685398 1 C px 108 0.631819 4 C pz
Vector 157 Occ=0.000000D+00 E= 3.913837D+00
MO Center= 6.9D-01, -1.7D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.447926 2 C s 14 -1.497335 1 C s
39 -1.019450 2 C s 44 -0.919977 2 C px
121 -0.839490 4 C dxz 80 -0.807252 3 Cl s
46 0.686289 2 C pz 141 -0.672409 6 H pz
144 0.591643 6 H pz 115 0.588458 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.949743D+00
MO Center= -1.0D+00, -3.0D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.171921 6 H s 42 0.997594 2 C pz
39 0.914701 2 C s 119 -0.864451 4 C dxx
176 0.847674 10 H s 105 -0.832691 4 C s
109 -0.822475 4 C s 64 -0.808279 3 Cl s
46 0.798893 2 C pz 177 0.790387 10 H s
Vector 159 Occ=0.000000D+00 E= 3.970956D+00
MO Center= -9.3D-01, -4.9D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.496853 1 C s 43 -2.188222 2 C s
11 -1.200770 1 C px 39 -1.108284 2 C s
126 -1.067136 5 H s 105 1.020979 4 C s
44 0.995955 2 C px 64 0.990930 3 Cl s
6 0.980802 1 C s 55 0.906516 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.011686D+00
MO Center= -3.5D-01, 1.2D-02, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.747932 2 C s 41 1.315384 2 C py
40 1.194686 2 C px 14 -1.106275 1 C s
166 0.846624 9 H s 119 0.715896 4 C dxx
136 -0.697069 6 H s 120 -0.687407 4 C dxy
180 0.650935 10 H py 64 -0.641780 3 Cl s
Vector 161 Occ=0.000000D+00 E= 4.023216D+00
MO Center= -3.5D-01, -9.7D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.817987 2 C s 105 -1.938354 4 C s
43 -1.621840 2 C s 14 1.279359 1 C s
107 -1.128785 4 C py 101 0.932420 4 C s
35 -0.926548 2 C s 109 0.847907 4 C s
122 0.761581 4 C dyy 13 0.757535 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.056585D+00
MO Center= -8.4D-01, -2.6D-01, -5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.106450 4 C s 39 -1.332591 2 C s
42 -1.145260 2 C pz 107 0.920895 4 C py
41 0.862643 2 C py 106 -0.785561 4 C px
28 0.776414 1 C dyz 12 0.744225 1 C py
101 -0.743713 4 C s 123 0.733287 4 C dyz
Vector 163 Occ=0.000000D+00 E= 4.063377D+00
MO Center= -7.3D-01, -9.9D-02, -7.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.522923 2 C py 10 1.502679 1 C s
105 -1.321702 4 C s 40 1.173344 2 C px
13 0.868472 1 C pz 43 0.766490 2 C s
182 -0.750212 10 H px 179 0.658642 10 H px
12 0.614000 1 C py 163 -0.590903 8 H py
Vector 164 Occ=0.000000D+00 E= 4.095021D+00
MO Center= -6.6D-01, -1.2D+00, -4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.019829 2 C s 105 -2.461243 4 C s
107 -1.440759 4 C py 10 -1.415126 1 C s
12 1.156931 1 C py 106 1.064841 4 C px
41 -1.029255 2 C py 35 -0.926925 2 C s
101 0.641537 4 C s 129 0.631757 5 H px
Vector 165 Occ=0.000000D+00 E= 4.195465D+00
MO Center= -1.1D+00, -5.9D-01, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.129842 4 C s 39 -2.074600 2 C s
10 1.999719 1 C s 11 1.407611 1 C px
40 -1.167009 2 C px 126 -1.106090 5 H s
121 -1.037522 4 C dxz 103 -0.798566 4 C py
172 -0.754158 9 H px 55 0.730364 2 C dxz
Vector 166 Occ=0.000000D+00 E= 4.225764D+00
MO Center= -5.5D-01, -6.7D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.474590 2 C s 39 2.804169 2 C s
64 -2.419557 3 Cl s 136 2.306813 6 H s
105 -2.264308 4 C s 109 -2.155438 4 C s
119 -1.478774 4 C dxx 126 1.401084 5 H s
14 1.337757 1 C s 121 1.315544 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.507899D+00
MO Center= 4.9D-01, 9.2D-01, 6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.259742 3 Cl s 63 6.716992 3 Cl s
90 -4.353282 3 Cl dxx 93 -4.301015 3 Cl dyy
95 -4.282106 3 Cl dzz 62 -3.727247 3 Cl s
109 3.582988 4 C s 84 -3.172338 3 Cl dxx
87 -3.174493 3 Cl dyy 89 -3.183184 3 Cl dzz
Vector 168 Occ=0.000000D+00 E= 4.512070D+00
MO Center= -4.1D-01, -8.0D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.981745 2 C s 80 -2.514353 3 Cl s
14 2.395942 1 C s 109 -1.834227 4 C s
177 -1.270283 10 H s 126 -1.116519 5 H s
6 1.106700 1 C s 136 -1.080463 6 H s
105 1.038900 4 C s 157 -0.921516 8 H s
Vector 169 Occ=0.000000D+00 E= 4.768926D+00
MO Center= -1.2D-01, -8.8D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.353600 2 C s 36 -1.487515 2 C px
7 -1.241836 1 C px 80 -1.203175 3 Cl s
64 1.121624 3 Cl s 40 -1.058146 2 C px
103 1.000980 4 C py 6 -0.918736 1 C s
24 -0.885996 1 C dxx 14 -0.880895 1 C s
Vector 170 Occ=0.000000D+00 E= 4.915457D+00
MO Center= 2.1D-01, -1.2D+00, -3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.848730 2 C s 14 -1.736621 1 C s
109 -1.246983 4 C s 103 -1.109187 4 C py
37 -0.956513 2 C py 127 0.911392 5 H s
80 -0.842273 3 Cl s 114 0.831262 4 C dxy
56 0.817076 2 C dyy 38 0.810955 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.946485D+00
MO Center= 5.1D-01, -1.0D+00, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.910455 2 C s 110 -1.109117 4 C px
102 1.072363 4 C px 137 1.063232 6 H s
14 -1.019080 1 C s 46 -0.986631 2 C pz
177 -0.981136 10 H s 178 -0.866069 10 H s
139 0.859639 6 H px 37 -0.824169 2 C py
Vector 172 Occ=0.000000D+00 E= 4.995780D+00
MO Center= -1.6D+00, -5.4D-01, -7.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.360525 4 C s 166 -1.200929 9 H s
9 -1.152784 1 C pz 22 1.153900 1 C dyz
64 1.075383 3 Cl s 126 1.010781 5 H s
8 -0.938144 1 C py 55 -0.856483 2 C dxz
176 -0.824222 10 H s 171 -0.720138 9 H pz
Vector 173 Occ=0.000000D+00 E= 5.016067D+00
MO Center= -1.5D+00, -1.3D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.558023 2 C s 109 -2.179540 4 C s
8 1.209593 1 C py 146 -1.126664 7 H s
54 1.088854 2 C dxy 9 -0.946772 1 C pz
39 -0.838527 2 C s 150 0.835695 7 H py
55 -0.764956 2 C dxz 156 0.767690 8 H s
Vector 174 Occ=0.000000D+00 E= 8.617598D+00
MO Center= 3.1D-01, -9.5D-01, -3.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.801568 2 C s 101 5.314102 4 C s
43 -4.112900 2 C s 35 3.880865 2 C s
105 3.389566 4 C s 113 -2.329140 4 C dxx
116 -2.339802 4 C dyy 118 -2.327068 4 C dzz
50 -2.237371 2 C dyy 47 -2.212261 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.698794D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.633285 1 C s 6 6.256835 1 C s
18 -3.015987 1 C dxx 21 -3.019755 1 C dyy
23 -3.025170 1 C dzz 39 2.589745 2 C s
27 -2.434528 1 C dyy 24 -2.372065 1 C dxx
29 -2.347397 1 C dzz 105 -2.078051 4 C s
Vector 176 Occ=0.000000D+00 E= 8.752852D+00
MO Center= 8.2D-02, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.880210 2 C s 105 -5.497464 4 C s
101 -4.107567 4 C s 35 3.809494 2 C s
10 -3.563538 1 C s 52 -2.143215 2 C dzz
50 -2.111045 2 C dyy 109 2.107787 4 C s
118 2.108871 4 C dzz 47 -2.096535 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.418426D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.058810 3 Cl s 63 4.923266 3 Cl s
61 -3.140305 3 Cl s 84 -2.625814 3 Cl dxx
87 -2.628897 3 Cl dyy 89 -2.628185 3 Cl dzz
90 -2.041028 3 Cl dxx 93 -2.027229 3 Cl dyy
95 -2.028776 3 Cl dzz 109 1.530592 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582377D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.661254 3 Cl pz 67 2.639641 3 Cl pz
69 -2.180295 3 Cl py 66 -2.162429 3 Cl py
73 -1.897020 3 Cl pz 43 1.692281 2 C s
72 1.551919 3 Cl py 109 -1.068074 4 C s
76 1.032251 3 Cl pz 75 -0.844503 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584547D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.226382 3 Cl px 65 3.200640 3 Cl px
71 -2.301171 3 Cl px 74 1.255764 3 Cl px
69 -1.132006 3 Cl py 66 -1.123067 3 Cl py
72 0.808542 3 Cl py 77 -0.598877 3 Cl px
109 -0.528847 4 C s 70 -0.519719 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.682480D+01
MO Center= 5.4D-01, 1.0D+00, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.500928 3 Cl py 69 2.498041 3 Cl py
67 2.205431 3 Cl pz 70 2.202706 3 Cl pz
39 1.948253 2 C s 72 -1.928366 3 Cl py
73 -1.702813 3 Cl pz 43 -1.377476 2 C s
75 1.353436 3 Cl py 65 1.231493 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.447497D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.970964 4 C s 101 5.669991 4 C s
39 5.464478 2 C s 97 -3.972518 4 C s
43 -3.741862 2 C s 116 -2.427197 4 C dyy
118 -2.418648 4 C dzz 113 -2.394932 4 C dxx
14 2.375203 1 C s 96 2.247155 4 C s
Vector 182 Occ=0.000000D+00 E= 3.484830D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.638583 1 C s 6 5.527356 1 C s
2 -4.162958 1 C s 39 3.515628 2 C s
105 -3.158268 4 C s 18 -2.556273 1 C dxx
24 -2.563443 1 C dxx 21 -2.529340 1 C dyy
23 -2.540068 1 C dzz 27 -2.489333 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.525202D+01
MO Center= -1.4D-01, -4.8D-01, -5.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.358739 2 C s 10 -5.284248 1 C s
105 -4.953111 4 C s 35 4.085842 2 C s
31 -3.884340 2 C s 43 -3.769214 2 C s
58 -2.991848 2 C dzz 53 -2.869900 2 C dxx
56 -2.859162 2 C dyy 109 2.836972 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202769D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767046 3 Cl s
59 -1.555153 3 Cl s 64 1.133156 3 Cl s
63 1.098838 3 Cl s 62 0.780950 3 Cl s
84 -0.620419 3 Cl dxx 87 -0.620959 3 Cl dyy
89 -0.620831 3 Cl dzz 90 -0.452620 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.987 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.962 0.970 0.971 0.966 0.981 0.993 0.998 0.996 0.934
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 34 35 37 38 39 40
overlap 0.993 0.918 0.920 0.756 0.608 0.882 0.926 0.956 0.917 0.905
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.908 0.919 0.992 0.987 0.992 0.985 0.992 0.992 0.977 0.970
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.984 0.999 0.983 0.980 0.969 0.910 0.947 0.993 0.993 0.972
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.949 0.841 0.870 0.714 0.680 0.844 0.557 0.814 0.889 0.755
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.633 0.742 0.954 0.754 0.757 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.991 0.996 0.996 0.987 0.986 0.987 0.964 0.971
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 100 99
overlap 0.987 0.991 0.989 0.983 0.960 0.957 0.994 0.991 0.951 0.951
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.992 0.992 0.996 0.997 0.994 0.993 0.969 0.966 0.977
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.979 0.984 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.999 0.998 0.999 0.973 0.927 0.863 0.944 0.954
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.948 0.997 0.996 0.996 0.987 0.957 0.823 0.821 0.939 0.986
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.944 0.992 0.981 0.983 0.995 0.993 0.975 0.972 0.986 0.998
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.998 0.993 0.994 0.996 0.938 0.996 0.939 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.992 0.993 1.000 0.954 0.954 0.762 0.762 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.995 0.989 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
center of mass
--------------
x = 0.10096967 y = 0.13868345 z = 0.09736177
moments of inertia (a.u.)
------------------
386.155824096957 -43.162832736424 -90.868899094617
-43.162832736424 313.975359918518 -115.195155887050
-90.868899094617 -115.195155887050 478.140706512818
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324626 -0.682562 0.357936 -0.000000
1 0 1 0 -0.647205 0.753365 -1.400570 0.000000
1 0 0 1 -0.559628 -0.166599 -0.393029 0.000000
2 2 0 0 -23.862879 -75.845007 -73.865447 125.847575
2 1 1 0 -0.716327 -8.640689 -10.721759 18.646121
2 1 0 1 -0.428496 -24.909139 -24.712346 49.192990
2 0 2 0 -24.869531 -94.321806 -84.357334 153.809609
2 0 1 1 -0.913538 -30.219407 -27.649060 56.954930
2 0 0 2 -24.482925 -45.705388 -43.445998 64.668461
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.899569 -0.524454 -1.164003 -0.004399 -0.000093 -0.000330
2 C -0.038707 -0.557458 -1.112378 0.002346 0.001725 -0.004280
3 Cl 1.040090 1.938203 1.303521 -0.000050 0.000577 0.000114
4 C 1.128344 -2.930927 -0.369487 0.002075 -0.004295 0.001526
5 H 0.176242 -4.173842 0.941903 0.002930 0.003630 -0.003853
6 H 3.077895 -3.315453 -0.829660 -0.005746 0.001165 0.001442
7 H -3.612610 1.358363 -1.577833 0.001915 -0.005062 0.001137
8 H -3.673391 -1.137171 0.642117 0.001978 0.001685 -0.004758
9 H -3.565606 -1.814976 -2.630355 0.001693 0.003332 0.003761
10 H 0.775519 0.210663 -2.830829 -0.002743 -0.002661 0.005242
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.30 |
----------------------------------------
| WALL | 0.06 | 35.29 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -577.76986739 0.0D+00 0.00648 0.00230 0.00000 0.00000 233.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51425 -0.00119
2 Stretch 1 7 1.08767 -0.00553
3 Stretch 1 8 1.08917 -0.00542
4 Stretch 1 9 1.09211 -0.00530
5 Stretch 2 3 1.92469 0.00046
6 Stretch 2 4 1.45377 -0.00098
7 Stretch 2 10 1.08527 -0.00648
8 Stretch 4 5 1.08075 -0.00605
9 Stretch 4 6 1.07936 -0.00604
10 Bend 1 2 3 107.49416 -0.00011
11 Bend 1 2 4 116.07559 -0.00015
12 Bend 1 2 10 112.17818 -0.00002
13 Bend 2 1 7 111.16338 -0.00002
14 Bend 2 1 8 110.89241 0.00005
15 Bend 2 1 9 109.16304 0.00001
16 Bend 2 4 5 120.09114 0.00008
17 Bend 2 4 6 120.52409 -0.00003
18 Bend 3 2 4 106.68984 0.00035
19 Bend 3 2 10 100.47585 -0.00001
20 Bend 4 2 10 112.42712 -0.00002
21 Bend 5 4 6 118.40609 -0.00005
22 Bend 7 1 8 108.59915 -0.00003
23 Bend 7 1 9 108.52996 -0.00000
24 Bend 8 1 9 108.42118 -0.00001
25 Torsion 1 2 4 5 -30.75552 -0.00009
26 Torsion 1 2 4 6 160.74138 -0.00005
27 Torsion 3 2 1 7 55.75982 -0.00012
28 Torsion 3 2 1 8 -65.16127 -0.00010
29 Torsion 3 2 1 9 175.45016 -0.00013
30 Torsion 3 2 4 5 88.98774 -0.00006
31 Torsion 3 2 4 6 -79.51536 -0.00002
32 Torsion 4 2 1 7 175.06639 0.00016
33 Torsion 4 2 1 8 54.14530 0.00018
34 Torsion 4 2 1 9 -65.24327 0.00015
35 Torsion 5 4 2 10 -161.79857 0.00011
36 Torsion 6 4 2 10 29.69834 0.00015
37 Torsion 7 1 2 10 -53.77352 -0.00004
38 Torsion 8 1 2 10 -174.69461 -0.00002
39 Torsion 9 1 2 10 65.91682 -0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 234.2
Time prior to 1st pass: 234.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7700959901 -7.32D+02 7.70D-05 1.69D-04 252.0
7.06D-05 1.70D-04
d= 0,ls=0.0,diis 2 -577.7701380551 -4.21D-05 6.38D-05 5.47D-05 269.9
5.19D-05 5.13D-05
d= 0,ls=0.0,diis 3 -577.7701412141 -3.16D-06 4.82D-05 4.81D-05 287.8
4.31D-05 4.65D-05
d= 0,ls=0.0,diis 4 -577.7701659307 -2.47D-05 1.42D-05 3.22D-06 305.6
1.32D-05 3.23D-06
d= 0,ls=0.0,diis 5 -577.7701675881 -1.66D-06 2.05D-06 1.44D-07 323.4
1.82D-06 1.43D-07
d= 0,ls=0.0,diis 6 -577.7701676555 -6.73D-08 1.16D-06 8.43D-09 341.2
1.00D-06 7.90D-09
Total DFT energy = -577.770167655465
One electron energy = -1099.015028080459
Coulomb energy = 413.333508695552
Exchange-Corr. energy = -46.325054734758
Nuclear repulsion energy = 154.236406464200
Numeric. integr. density = 40.999988446227
Total iterative time = 107.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006722D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958944D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093083 2 C s 43 -0.037136 2 C s
35 0.026438 2 C s 53 -0.026215 2 C dxx
56 -0.025607 2 C dyy 58 -0.025192 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919335D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451084 4 C s
105 0.068595 4 C s 101 0.037234 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894673D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451068 1 C s
10 0.070595 1 C s 6 0.035383 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164636D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612432 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991773D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.913483 3 Cl py 67 0.773577 3 Cl pz
65 0.290303 3 Cl px 69 0.246441 3 Cl py
70 0.208699 3 Cl pz 68 0.078323 3 Cl px
72 0.040590 3 Cl py 73 0.034368 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980459D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.760030 3 Cl py 65 0.748232 3 Cl px
67 0.616708 3 Cl pz 69 -0.204974 3 Cl py
68 0.201795 3 Cl px 70 0.166324 3 Cl pz
72 -0.033473 3 Cl py 71 0.032944 3 Cl px
73 0.027152 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979775D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934715 3 Cl px 67 -0.734047 3 Cl pz
66 0.324581 3 Cl py 68 0.252084 3 Cl px
70 -0.197964 3 Cl pz 69 0.087537 3 Cl py
71 0.041126 3 Cl px 73 -0.032306 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.807750D-01
MO Center= 1.1D-01, 4.3D-02, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437162 3 Cl s 35 0.322192 2 C s
62 -0.242715 3 Cl s 101 0.181421 4 C s
64 0.156211 3 Cl s 6 0.153299 1 C s
61 -0.134355 3 Cl s 31 -0.110034 2 C s
30 -0.074743 2 C s 80 0.068352 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929912D-01
MO Center= 8.4D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558936 3 Cl s 62 -0.308368 3 Cl s
64 0.228530 3 Cl s 6 -0.201508 1 C s
101 -0.200775 4 C s 35 -0.171597 2 C s
61 -0.170021 3 Cl s 43 0.110643 2 C s
109 -0.088739 4 C s 60 0.082917 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.387502D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341634 4 C s 6 0.336960 1 C s
2 -0.120083 1 C s 97 0.116800 4 C s
10 0.113511 1 C s 105 -0.107641 4 C s
36 -0.103427 2 C px 1 -0.081481 1 C s
146 0.080970 7 H s 96 0.078933 4 C s
Vector 12 Occ=1.000000D+00 E=-5.323072D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328563 2 C s 101 -0.218558 4 C s
6 -0.161602 1 C s 63 -0.158605 3 Cl s
176 0.133962 10 H s 175 0.107478 10 H s
126 -0.105990 5 H s 31 -0.102601 2 C s
64 -0.102428 3 Cl s 103 0.094737 4 C py
Vector 13 Occ=1.000000D+00 E=-4.410725D-01
MO Center= 4.2D-02, -7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182266 4 C px 136 0.160550 6 H s
38 -0.149295 2 C pz 43 0.148821 2 C s
98 0.129134 4 C px 176 0.116500 10 H s
135 0.114427 6 H s 34 -0.102614 2 C pz
146 0.101615 7 H s 9 -0.098656 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079813D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170180 1 C py 37 0.165888 2 C py
166 -0.158213 9 H s 64 -0.145546 3 Cl s
76 -0.144293 3 Cl pz 75 -0.137223 3 Cl py
4 0.119482 1 C py 63 -0.116153 3 Cl s
74 -0.111998 3 Cl px 9 0.108135 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973812D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186387 4 C py 126 -0.162171 5 H s
36 0.158436 2 C px 7 -0.141067 1 C px
156 0.140717 8 H s 99 0.127826 4 C py
125 -0.117733 5 H s 75 -0.116223 3 Cl py
38 0.109708 2 C pz 9 0.108347 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.492714D-01
MO Center= -3.2D-01, -5.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170740 2 C px 7 0.164228 1 C px
75 0.143755 3 Cl py 9 0.136682 1 C pz
102 0.132349 4 C px 136 0.129972 6 H s
40 -0.121896 2 C px 104 -0.120647 4 C pz
76 0.117978 3 Cl pz 32 -0.114552 2 C px
Vector 17 Occ=1.000000D+00 E=-3.397380D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195516 1 C py 146 0.176042 7 H s
76 0.157942 3 Cl pz 156 -0.149339 8 H s
37 -0.145651 2 C py 4 0.140207 1 C py
12 0.136072 1 C py 43 -0.126763 2 C s
145 0.124417 7 H s 103 0.120860 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318210D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213063 3 Cl py 9 0.150548 1 C pz
166 -0.148753 9 H s 66 -0.135885 3 Cl py
38 -0.132602 2 C pz 102 -0.130439 4 C px
156 0.124521 8 H s 78 0.108265 3 Cl py
176 0.108330 10 H s 5 0.107662 1 C pz
Vector 19 Occ=1.000000D+00 E=-2.634023D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.353035 3 Cl px 76 0.286329 3 Cl pz
75 -0.271350 3 Cl py 77 0.228284 3 Cl px
65 -0.218821 3 Cl px 78 -0.183591 3 Cl py
79 0.181006 3 Cl pz 67 -0.178490 3 Cl pz
66 0.166859 3 Cl py 71 0.163449 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.559398D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.399359 3 Cl px 76 -0.334023 3 Cl pz
77 0.264594 3 Cl px 65 -0.247053 3 Cl px
79 -0.222478 3 Cl pz 67 0.206529 3 Cl pz
71 0.184834 3 Cl px 75 0.161155 3 Cl py
73 -0.154479 3 Cl pz 176 -0.115064 10 H s
Vector 21 Occ=1.000000D+00 E=-2.010446D-01
MO Center= 5.3D-01, -9.3D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302651 4 C pz 108 0.301222 4 C pz
75 0.292948 3 Cl py 43 0.266175 2 C s
78 0.209795 3 Cl py 80 -0.195904 3 Cl s
107 0.193019 4 C py 100 0.191772 4 C pz
103 0.191840 4 C py 66 -0.179430 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.188372D-02
MO Center= 2.2D-01, 2.1D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.125270 2 C s 80 -1.484462 3 Cl s
45 0.703143 2 C py 46 0.588179 2 C pz
178 -0.521662 10 H s 39 0.450442 2 C s
83 0.444043 3 Cl pz 82 0.392515 3 Cl py
44 0.375366 2 C px 41 0.337444 2 C py
Vector 23 Occ=0.000000D+00 E=-1.955978D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.485429 1 C s 168 -1.123154 9 H s
109 1.055354 4 C s 178 -1.016920 10 H s
128 -0.736866 5 H s 138 -0.735944 6 H s
44 0.713084 2 C px 43 -0.707241 2 C s
46 -0.651451 2 C pz 148 -0.549920 7 H s
Vector 24 Occ=0.000000D+00 E= 2.538755D-03
MO Center= -4.2D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.479025 10 H s 43 2.316566 2 C s
14 -1.788288 1 C s 128 1.583414 5 H s
158 1.136640 8 H s 46 -0.945556 2 C pz
109 -0.704033 4 C s 177 -0.558118 10 H s
45 0.546874 2 C py 39 0.318468 2 C s
Vector 25 Occ=0.000000D+00 E= 4.408792D-03
MO Center= -6.8D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.260737 1 C s 109 -1.985651 4 C s
138 1.975446 6 H s 43 -1.402144 2 C s
148 -1.310409 7 H s 158 -0.926528 8 H s
128 0.920049 5 H s 168 -0.742930 9 H s
110 -0.626620 4 C px 44 0.485400 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235890D-02
MO Center= -1.1D+00, -1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.945113 9 H s 148 -2.138566 7 H s
158 -1.072992 8 H s 16 1.028037 1 C py
109 0.936683 4 C s 43 -0.909454 2 C s
14 -0.884069 1 C s 44 -0.883585 2 C px
80 0.761978 3 Cl s 17 0.670473 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295003D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.153214 2 C s 14 -4.514289 1 C s
109 -3.821885 4 C s 138 3.388194 6 H s
178 -2.867148 10 H s 128 -2.503891 5 H s
148 1.575309 7 H s 112 1.472855 4 C pz
46 -1.426371 2 C pz 15 -1.401412 1 C px
Vector 28 Occ=0.000000D+00 E= 4.219211D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612467 2 C s 128 3.560439 5 H s
148 3.365067 7 H s 158 -3.363079 8 H s
109 -3.236340 4 C s 138 -3.057773 6 H s
110 2.612848 4 C px 16 -1.754052 1 C py
44 -1.306262 2 C px 46 1.160601 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.261781D-02
MO Center= 8.4D-02, 9.7D-02, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.080938 2 C s 109 -6.942252 4 C s
14 -5.118689 1 C s 168 -3.723173 9 H s
178 3.043009 10 H s 46 2.583865 2 C pz
158 2.491000 8 H s 17 -2.260773 1 C pz
45 -2.048692 2 C py 15 -1.937186 1 C px
Vector 30 Occ=0.000000D+00 E= 6.554619D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.122993 2 C s 14 -7.641349 1 C s
109 -4.334094 4 C s 44 -3.841409 2 C px
15 -2.908285 1 C px 178 2.358086 10 H s
80 -2.114416 3 Cl s 46 2.061066 2 C pz
128 2.055563 5 H s 110 2.011641 4 C px
Vector 31 Occ=0.000000D+00 E= 6.738967D-02
MO Center= -3.7D-01, -8.3D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.276041 2 C s 109 -6.854816 4 C s
14 -6.717379 1 C s 45 -4.227004 2 C py
158 2.370220 8 H s 16 2.204474 1 C py
111 -2.119995 4 C py 44 -1.781428 2 C px
178 1.768893 10 H s 110 1.588994 4 C px
Vector 32 Occ=0.000000D+00 E= 8.131587D-02
MO Center= -3.7D-03, 2.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.718042 2 C s 14 -8.688308 1 C s
109 -6.857631 4 C s 15 -2.958032 1 C px
46 2.822354 2 C pz 178 2.794065 10 H s
138 -2.429480 6 H s 110 2.237802 4 C px
111 -2.206106 4 C py 45 -2.166594 2 C py
Vector 33 Occ=0.000000D+00 E= 8.741929D-02
MO Center= 3.4D-03, -4.2D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.864564 4 C s 45 4.222111 2 C py
44 -4.174154 2 C px 14 -3.803310 1 C s
43 -2.544419 2 C s 128 -1.927484 5 H s
105 1.443732 4 C s 158 1.361172 8 H s
16 -1.294253 1 C py 138 1.156987 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033761D-01
MO Center= -1.9D-01, -1.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.611395 4 C s 43 -9.278868 2 C s
14 -6.093170 1 C s 46 -6.102035 2 C pz
44 -4.922497 2 C px 45 4.785293 2 C py
80 4.323448 3 Cl s 111 3.566259 4 C py
15 -3.420708 1 C px 158 -2.883493 8 H s
Vector 35 Occ=0.000000D+00 E= 1.050060D-01
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.375726 1 C s 109 -5.995913 4 C s
44 5.642271 2 C px 111 -3.753035 4 C py
112 3.070291 4 C pz 128 -2.751354 5 H s
15 2.428153 1 C px 46 -2.413870 2 C pz
45 -2.251002 2 C py 80 2.088779 3 Cl s
Vector 36 Occ=0.000000D+00 E= 1.077760D-01
MO Center= -6.0D-01, -2.4D-02, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.341980 1 C s 43 -9.409490 2 C s
45 -4.575156 2 C py 80 4.161532 3 Cl s
168 -2.358015 9 H s 83 -1.693182 3 Cl pz
178 1.679776 10 H s 138 -1.570326 6 H s
15 1.483093 1 C px 16 1.291971 1 C py
Vector 37 Occ=0.000000D+00 E= 1.106875D-01
MO Center= 4.6D-01, 3.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.145042 2 C s 80 -7.029157 3 Cl s
109 -4.714414 4 C s 46 3.853559 2 C pz
138 -2.769196 6 H s 105 -2.648052 4 C s
82 2.229560 3 Cl py 17 -2.100420 1 C pz
83 2.102885 3 Cl pz 110 1.935895 4 C px
Vector 38 Occ=0.000000D+00 E= 1.150160D-01
MO Center= 4.7D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.571635 4 C s 43 -9.111575 2 C s
14 -8.495792 1 C s 44 -7.227490 2 C px
111 5.069007 4 C py 46 -2.885046 2 C pz
80 2.787802 3 Cl s 16 -2.721162 1 C py
15 -2.471038 1 C px 138 -2.076950 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235293D-01
MO Center= -9.4D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.846514 1 C s 43 -10.851772 2 C s
128 -5.744015 5 H s 109 5.359840 4 C s
178 4.123061 10 H s 44 3.888898 2 C px
111 -2.514268 4 C py 110 -1.847205 4 C px
158 -1.840784 8 H s 112 1.616088 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273069D-01
MO Center= -3.6D-01, -1.0D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.823613 1 C s 138 4.754605 6 H s
158 -4.476937 8 H s 148 -3.296586 7 H s
110 -3.171315 4 C px 15 -3.048133 1 C px
128 2.835558 5 H s 109 -2.706151 4 C s
111 2.162894 4 C py 105 1.557390 4 C s
Vector 41 Occ=0.000000D+00 E= 1.365583D-01
MO Center= 3.6D-02, -5.2D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.007839 1 C s 109 -12.450704 4 C s
44 9.133535 2 C px 15 5.484763 1 C px
46 -5.325629 2 C pz 178 -4.550583 10 H s
111 -3.767730 4 C py 148 3.644292 7 H s
112 3.445613 4 C pz 43 -3.300065 2 C s
Vector 42 Occ=0.000000D+00 E= 1.397976D-01
MO Center= -4.3D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.495327 2 C s 14 -20.309600 1 C s
138 6.936033 6 H s 128 -6.493766 5 H s
15 -5.575455 1 C px 110 -5.173701 4 C px
178 -4.445415 10 H s 109 -3.696569 4 C s
112 3.677725 4 C pz 158 2.077868 8 H s
Vector 43 Occ=0.000000D+00 E= 1.468473D-01
MO Center= -1.5D+00, -3.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.315016 4 C s 43 -8.937883 2 C s
168 6.745933 9 H s 110 -6.307594 4 C px
148 -5.984742 7 H s 46 -5.901179 2 C pz
16 5.174948 1 C py 138 5.167323 6 H s
128 -4.085890 5 H s 178 -3.617155 10 H s
Vector 44 Occ=0.000000D+00 E= 1.529683D-01
MO Center= -1.4D+00, -3.6D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.515357 2 C s 109 -18.122896 4 C s
14 -17.024016 1 C s 158 -7.155017 8 H s
80 -6.483623 3 Cl s 44 -5.097150 2 C px
17 5.065169 1 C pz 168 4.654036 9 H s
148 4.507041 7 H s 110 4.045689 4 C px
Vector 45 Occ=0.000000D+00 E= 1.637157D-01
MO Center= -6.3D-01, -3.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.823685 2 C s 109 -14.474229 4 C s
14 -9.861692 1 C s 45 -5.052652 2 C py
46 4.747097 2 C pz 178 4.272075 10 H s
111 -3.434852 4 C py 158 2.575328 8 H s
128 -2.258391 5 H s 138 2.056423 6 H s
Vector 46 Occ=0.000000D+00 E= 1.783266D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.759088 1 C s 43 -12.423224 2 C s
44 10.122792 2 C px 109 -6.581051 4 C s
45 -5.538215 2 C py 15 4.815879 1 C px
80 3.492004 3 Cl s 112 3.312231 4 C pz
128 -3.178459 5 H s 127 -2.931113 5 H s
Vector 47 Occ=0.000000D+00 E= 1.913682D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.445463 2 C s 109 -21.175906 4 C s
14 -18.400804 1 C s 110 8.524792 4 C px
46 7.273182 2 C pz 44 -5.740823 2 C px
45 -5.292333 2 C py 138 -5.291796 6 H s
80 -5.208872 3 Cl s 15 -4.601359 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151130D-01
MO Center= 3.4D-01, -4.1D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.006277 4 C s 80 -18.213901 3 Cl s
45 9.954169 2 C py 43 -6.359898 2 C s
46 4.800677 2 C pz 82 4.112437 3 Cl py
111 4.061480 4 C py 168 3.955564 9 H s
83 3.800849 3 Cl pz 64 3.502077 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.325188D-01
MO Center= 1.8D-01, -6.4D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.586239 2 C s 109 -12.305175 4 C s
44 7.575177 2 C px 80 -6.383816 3 Cl s
111 -5.282044 4 C py 128 -4.562524 5 H s
112 4.164748 4 C pz 16 3.423595 1 C py
45 -3.390980 2 C py 110 -2.930253 4 C px
Vector 50 Occ=0.000000D+00 E= 2.502501D-01
MO Center= -5.6D-01, -4.0D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.253838 2 C s 14 -23.692451 1 C s
109 -10.991383 4 C s 10 -7.878696 1 C s
39 7.174929 2 C s 178 -5.752776 10 H s
177 -3.886960 10 H s 148 3.638774 7 H s
105 -3.302520 4 C s 147 3.230587 7 H s
Vector 51 Occ=0.000000D+00 E= 2.536092D-01
MO Center= -3.0D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.480357 4 C s 110 -9.673432 4 C px
14 -8.679365 1 C s 46 -6.976632 2 C pz
138 6.261604 6 H s 43 -5.326234 2 C s
45 4.790665 2 C py 15 -4.498259 1 C px
137 3.669832 6 H s 178 -3.647824 10 H s
Vector 52 Occ=0.000000D+00 E= 2.939576D-01
MO Center= -6.3D-01, -2.5D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.877470 2 C s 109 -19.282649 4 C s
80 -17.315518 3 Cl s 46 6.939654 2 C pz
14 5.777332 1 C s 157 -5.016634 8 H s
177 -4.854025 10 H s 111 -4.163300 4 C py
110 3.632145 4 C px 167 -3.459647 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537369D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.010721 2 C s 10 5.838912 1 C s
105 -5.417697 4 C s 14 4.702408 1 C s
44 3.283749 2 C px 109 2.903558 4 C s
110 -2.769179 4 C px 80 2.302641 3 Cl s
167 -2.258579 9 H s 46 -2.015361 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.595137D-01
MO Center= 3.6D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.610747 2 C s 80 -5.620738 3 Cl s
105 -5.274777 4 C s 46 3.759968 2 C pz
109 -3.543905 4 C s 14 -2.792927 1 C s
44 -2.522610 2 C px 10 -2.461369 1 C s
82 2.343151 3 Cl py 101 1.884867 4 C s
Vector 55 Occ=0.000000D+00 E= 3.827807D-01
MO Center= 4.7D-01, 8.9D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.152245 2 C s 109 -5.721197 4 C s
39 -5.562831 2 C s 14 -4.351308 1 C s
64 3.663175 3 Cl s 46 -3.182184 2 C pz
178 -3.172745 10 H s 105 2.758676 4 C s
44 2.255031 2 C px 138 2.184323 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938732D-01
MO Center= -3.3D-01, -3.8D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.238558 4 C s 43 -15.584983 2 C s
45 4.243531 2 C py 110 -3.706163 4 C px
10 3.600748 1 C s 46 -3.607547 2 C pz
157 2.841992 8 H s 158 2.666552 8 H s
17 -2.532975 1 C pz 128 -2.427537 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973872D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.799511 1 C s 43 4.833927 2 C s
128 4.519387 5 H s 80 -4.135810 3 Cl s
110 4.105249 4 C px 39 -3.726735 2 C s
138 -3.564326 6 H s 112 -3.455117 4 C pz
147 -3.222290 7 H s 44 -3.190761 2 C px
Vector 58 Occ=0.000000D+00 E= 4.132129D-01
MO Center= 7.6D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.341363 1 C s 43 -7.753592 2 C s
109 6.063224 4 C s 39 4.917385 2 C s
10 -4.187261 1 C s 46 -3.099935 2 C pz
105 -2.637339 4 C s 44 2.482597 2 C px
64 -2.110260 3 Cl s 178 -2.117792 10 H s
Vector 59 Occ=0.000000D+00 E= 4.269327D-01
MO Center= -3.3D-01, 7.9D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.879854 4 C s 14 8.430571 1 C s
10 -5.312905 1 C s 44 4.568102 2 C px
105 2.556606 4 C s 15 2.077305 1 C px
45 -1.837172 2 C py 64 1.737442 3 Cl s
40 -1.677312 2 C px 16 1.622662 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354454D-01
MO Center= 3.8D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.442383 4 C s 39 6.233274 2 C s
43 4.256463 2 C s 14 -2.887611 1 C s
109 2.835224 4 C s 10 -1.944249 1 C s
177 -1.917780 10 H s 101 1.817591 4 C s
80 -1.746941 3 Cl s 178 -1.742268 10 H s
Vector 61 Occ=0.000000D+00 E= 4.430365D-01
MO Center= 4.4D-01, 1.5D-02, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.212894 1 C s 43 -12.927296 2 C s
44 4.713300 2 C px 109 4.152618 4 C s
15 2.862179 1 C px 46 -2.852068 2 C pz
39 2.729335 2 C s 80 2.471618 3 Cl s
105 2.383481 4 C s 178 -2.000388 10 H s
Vector 62 Occ=0.000000D+00 E= 4.477801D-01
MO Center= -1.7D-01, -5.9D-01, -4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.022750 2 C s 109 -8.101899 4 C s
80 -6.445647 3 Cl s 39 -5.130750 2 C s
46 4.036263 2 C pz 14 -3.948873 1 C s
111 -3.369739 4 C py 45 -2.828078 2 C py
128 -1.983565 5 H s 127 -1.941774 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560765D-01
MO Center= 4.2D-02, 4.1D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.633891 1 C s 46 5.142218 2 C pz
109 -4.894332 4 C s 39 -4.680070 2 C s
178 3.763320 10 H s 43 -3.401044 2 C s
45 -3.101092 2 C py 105 2.840560 4 C s
177 2.774456 10 H s 10 2.649209 1 C s
Vector 64 Occ=0.000000D+00 E= 4.754890D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.419782 1 C s 105 -4.086702 4 C s
46 4.006999 2 C pz 39 -3.907768 2 C s
43 3.358654 2 C s 138 -3.309466 6 H s
80 -3.099691 3 Cl s 109 2.618289 4 C s
110 2.526860 4 C px 178 2.055702 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922397D-01
MO Center= -4.6D-01, -2.8D-01, -3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.418604 2 C s 43 7.945784 2 C s
10 -6.938426 1 C s 105 -3.520926 4 C s
80 -3.045914 3 Cl s 16 -3.023068 1 C py
110 2.744936 4 C px 35 -2.481566 2 C s
109 -2.448651 4 C s 177 -2.407774 10 H s
Vector 66 Occ=0.000000D+00 E= 4.982766D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.438424 4 C s 43 5.707230 2 C s
80 -5.186549 3 Cl s 10 4.895141 1 C s
109 -3.413195 4 C s 64 2.793160 3 Cl s
101 -2.260174 4 C s 110 2.091818 4 C px
168 2.061003 9 H s 127 -2.044889 5 H s
Vector 67 Occ=0.000000D+00 E= 5.122875D-01
MO Center= 4.8D-01, -8.8D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.332748 1 C s 43 -10.134889 2 C s
39 8.303835 2 C s 105 4.172438 4 C s
10 -3.799740 1 C s 44 2.446368 2 C px
35 -2.177259 2 C s 106 2.110930 4 C px
137 -2.058767 6 H s 15 1.850981 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166716D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.668411 2 C s 10 -6.059265 1 C s
14 -4.502701 1 C s 105 3.111743 4 C s
13 2.766015 1 C pz 80 -2.697628 3 Cl s
167 2.484339 9 H s 147 2.301977 7 H s
158 2.234159 8 H s 168 -2.094250 9 H s
Vector 69 Occ=0.000000D+00 E= 5.251807D-01
MO Center= -9.3D-01, 6.3D-02, -7.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.624438 2 C s 10 -4.572988 1 C s
105 -3.883221 4 C s 39 3.496855 2 C s
148 -3.399231 7 H s 14 -3.337878 1 C s
177 -2.612985 10 H s 147 2.350564 7 H s
15 -2.263015 1 C px 12 -2.074326 1 C py
Vector 70 Occ=0.000000D+00 E= 5.339678D-01
MO Center= 2.1D-01, -4.6D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.938398 2 C s 80 -5.321204 3 Cl s
44 3.041055 2 C px 109 -3.025008 4 C s
105 2.434833 4 C s 137 -2.308136 6 H s
14 2.051975 1 C s 46 2.037055 2 C pz
10 -1.989497 1 C s 39 1.932776 2 C s
Vector 71 Occ=0.000000D+00 E= 5.414673D-01
MO Center= -9.9D-01, -3.6D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.541738 2 C s 109 -7.547878 4 C s
39 5.275855 2 C s 105 -4.782826 4 C s
110 3.059017 4 C px 11 -2.836460 1 C px
64 -2.656944 3 Cl s 167 -2.656995 9 H s
12 -2.599953 1 C py 46 2.478201 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.469536D-01
MO Center= -8.8D-01, -2.6D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.512164 2 C s 14 -6.698765 1 C s
109 -6.623855 4 C s 80 5.578803 3 Cl s
64 -4.993036 3 Cl s 10 -4.931071 1 C s
39 -3.590509 2 C s 44 -3.555588 2 C px
15 -3.396102 1 C px 128 2.988485 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567763D-01
MO Center= -2.0D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.045716 2 C s 14 -17.986418 1 C s
39 11.458659 2 C s 109 -10.880676 4 C s
10 -6.173762 1 C s 177 -5.872179 10 H s
105 -4.399897 4 C s 80 -4.074058 3 Cl s
64 -3.798804 3 Cl s 178 -2.718013 10 H s
Vector 74 Occ=0.000000D+00 E= 5.837964D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.579825 2 C s 39 5.525942 2 C s
110 -5.542192 4 C px 14 5.434666 1 C s
44 5.145113 2 C px 46 -4.879544 2 C pz
137 4.733747 6 H s 127 -4.260227 5 H s
177 -3.330854 10 H s 106 -3.238679 4 C px
Vector 75 Occ=0.000000D+00 E= 5.889912D-01
MO Center= -7.0D-01, -2.0D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.017038 2 C s 109 -16.327030 4 C s
10 7.586075 1 C s 14 6.897136 1 C s
64 -6.842901 3 Cl s 157 -4.945132 8 H s
45 -4.098706 2 C py 167 -3.531539 9 H s
111 -2.980512 4 C py 147 -2.775023 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147098D-01
MO Center= -1.3D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.488086 2 C s 80 -11.826492 3 Cl s
105 -8.881388 4 C s 39 7.551093 2 C s
10 5.891275 1 C s 45 4.394696 2 C py
107 -3.988778 4 C py 46 3.870282 2 C pz
157 -3.796356 8 H s 41 -3.583217 2 C py
Vector 77 Occ=0.000000D+00 E= 6.499597D-01
MO Center= 2.2D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.883417 2 C s 109 -14.923461 4 C s
39 -11.188790 2 C s 105 8.053911 4 C s
80 -5.902713 3 Cl s 14 5.203342 1 C s
10 -4.289074 1 C s 46 4.141532 2 C pz
111 -3.765280 4 C py 110 3.720702 4 C px
Vector 78 Occ=0.000000D+00 E= 6.644598D-01
MO Center= -4.9D-01, -5.0D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.280570 2 C s 39 -14.296000 2 C s
14 -10.864652 1 C s 10 10.586165 1 C s
109 -9.916644 4 C s 40 4.115657 2 C px
35 3.739035 2 C s 44 -3.424987 2 C px
11 2.850819 1 C px 105 2.810910 4 C s
Vector 79 Occ=0.000000D+00 E= 7.093680D-01
MO Center= -2.1D-01, 1.5D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.411654 2 C s 39 -12.462165 2 C s
14 -11.090875 1 C s 10 7.017022 1 C s
105 4.756882 4 C s 109 -4.594309 4 C s
35 3.457586 2 C s 11 2.460232 1 C px
15 -2.423302 1 C px 58 2.030572 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.285906D-01
MO Center= -1.6D-01, -6.2D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.044251 1 C s 39 4.057022 2 C s
105 -3.771543 4 C s 109 3.576460 4 C s
43 -2.446769 2 C s 106 -2.128715 4 C px
80 -2.113459 3 Cl s 136 1.744954 6 H s
12 1.733007 1 C py 147 -1.720722 7 H s
Vector 81 Occ=0.000000D+00 E= 7.545460D-01
MO Center= -3.2D-01, -2.5D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.665232 1 C s 10 5.433635 1 C s
39 -3.474722 2 C s 6 -1.863340 1 C s
80 1.689313 3 Cl s 105 -1.652452 4 C s
110 -1.512252 4 C px 11 1.447932 1 C px
46 -1.359062 2 C pz 138 1.225346 6 H s
Vector 82 Occ=0.000000D+00 E= 7.674191D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.047613 2 C s 39 -11.422443 2 C s
64 8.756943 3 Cl s 80 -6.628891 3 Cl s
10 5.076139 1 C s 14 -4.411550 1 C s
63 -3.276523 3 Cl s 35 3.097155 2 C s
90 -1.966694 3 Cl dxx 105 -1.928306 4 C s
Vector 83 Occ=0.000000D+00 E= 8.220278D-01
MO Center= -7.6D-01, -5.5D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.676452 2 C s 80 -2.664191 3 Cl s
109 -1.948090 4 C s 44 1.655274 2 C px
40 -1.536510 2 C px 106 1.402040 4 C px
136 -1.345625 6 H s 42 -1.233842 2 C pz
14 1.213445 1 C s 64 1.157149 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.676330D-01
MO Center= 6.6D-02, -1.4D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.933356 4 C px 40 -1.984810 2 C px
136 -1.619514 6 H s 39 1.475918 2 C s
44 1.466325 2 C px 110 -1.469137 4 C px
14 1.445715 1 C s 108 -1.404970 4 C pz
138 1.326435 6 H s 126 1.201180 5 H s
Vector 85 Occ=0.000000D+00 E= 8.895553D-01
MO Center= 2.0D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.548858 2 C s 109 -7.075481 4 C s
10 -4.871867 1 C s 105 4.323020 4 C s
39 -3.663027 2 C s 64 3.441583 3 Cl s
80 -2.529514 3 Cl s 42 -2.487006 2 C pz
40 -1.895514 2 C px 46 1.597086 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.320627D-01
MO Center= -4.8D-01, -4.0D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.016849 2 C s 42 4.413467 2 C pz
40 -3.465976 2 C px 105 -3.175745 4 C s
41 -3.051287 2 C py 10 -2.481695 1 C s
106 2.375602 4 C px 176 2.335267 10 H s
177 2.270744 10 H s 11 -2.068609 1 C px
Vector 87 Occ=0.000000D+00 E= 9.445451D-01
MO Center= -4.4D-01, -7.1D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.325507 2 C s 43 -4.331725 2 C s
105 -3.872725 4 C s 14 2.868599 1 C s
109 2.457032 4 C s 46 -2.372027 2 C pz
10 -2.312670 1 C s 41 -2.165162 2 C py
110 -2.056497 4 C px 64 1.912321 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.706215D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.976280 3 Cl s 39 5.475224 2 C s
14 2.819023 1 C s 63 2.120068 3 Cl s
35 -2.067570 2 C s 41 1.590690 2 C py
177 -1.573995 10 H s 58 -1.436381 2 C dzz
78 1.336975 3 Cl py 107 1.270989 4 C py
Vector 89 Occ=0.000000D+00 E= 9.991644D-01
MO Center= -6.0D-01, -5.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.360282 2 C s 105 -5.137506 4 C s
39 3.855965 2 C s 109 -2.143515 4 C s
12 -1.827813 1 C py 80 -1.823155 3 Cl s
14 -1.656042 1 C s 101 1.599581 4 C s
64 -1.424430 3 Cl s 46 1.382784 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.015993D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.654565 1 C s 109 -2.454722 4 C s
10 -1.935824 1 C s 12 -1.875260 1 C py
41 1.731687 2 C py 64 1.564264 3 Cl s
40 -1.548614 2 C px 146 1.534609 7 H s
43 -1.340060 2 C s 128 1.150168 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079328D+00
MO Center= -9.4D-01, -3.9D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.166795 1 C pz 42 -4.132169 2 C pz
39 -3.522999 2 C s 10 3.334907 1 C s
43 -2.575282 2 C s 14 2.223885 1 C s
64 2.086911 3 Cl s 35 1.873204 2 C s
166 1.843701 9 H s 17 -1.788675 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100526D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.794047 2 C s 39 6.211708 2 C s
14 -5.185764 1 C s 105 -4.259952 4 C s
41 -3.237762 2 C py 64 -2.842221 3 Cl s
44 -2.700810 2 C px 40 2.342559 2 C px
107 -1.917193 4 C py 12 1.875296 1 C py
Vector 93 Occ=0.000000D+00 E= 1.113101D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.970371 2 C s 109 -4.529643 4 C s
10 -4.070565 1 C s 64 -3.921515 3 Cl s
41 3.559935 2 C py 46 3.127653 2 C pz
45 -2.354531 2 C py 105 -2.227537 4 C s
101 2.100575 4 C s 119 2.073681 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123746D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.840084 2 C s 39 -4.861322 2 C s
14 -3.487434 1 C s 109 -3.454797 4 C s
41 3.081774 2 C py 42 -2.409917 2 C pz
12 -2.223659 1 C py 35 1.730182 2 C s
45 -1.548888 2 C py 121 -1.366034 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.151074D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.357956 4 C s 10 -3.833839 1 C s
101 -3.589366 4 C s 46 -2.583978 2 C pz
119 -2.408810 4 C dxx 124 -2.413631 4 C dzz
6 1.865692 1 C s 43 -1.744510 2 C s
39 1.687705 2 C s 122 -1.634871 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182461D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.423531 2 C s 105 -10.856684 4 C s
39 9.759778 2 C s 14 -5.035438 1 C s
10 -4.934081 1 C s 107 -4.133175 4 C py
109 -3.587331 4 C s 101 3.059853 4 C s
80 -2.844540 3 Cl s 64 -2.496500 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194638D+00
MO Center= -5.9D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.621939 1 C s 105 -5.062112 4 C s
11 3.108946 1 C px 6 -2.770921 1 C s
40 2.722349 2 C px 29 -2.657271 1 C dzz
43 2.359446 2 C s 27 -1.860944 1 C dyy
157 -1.848001 8 H s 101 1.689772 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225614D+00
MO Center= -1.1D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.198992 2 C s 10 -4.883566 1 C s
109 -4.702419 4 C s 40 -4.248589 2 C px
11 -3.049226 1 C px 105 2.830526 4 C s
39 -2.235415 2 C s 107 2.055911 4 C py
110 1.999191 4 C px 53 1.848529 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255273D+00
MO Center= -8.0D-01, -5.6D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.132264 4 C s 109 -6.086114 4 C s
39 -4.546270 2 C s 41 3.913039 2 C py
10 -3.852613 1 C s 43 2.900152 2 C s
106 -2.630456 4 C px 45 -2.395609 2 C py
107 2.363326 4 C py 64 -1.928559 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257314D+00
MO Center= -6.1D-01, -6.9D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.200829 2 C s 14 -4.091714 1 C s
109 -3.123050 4 C s 39 -2.982423 2 C s
35 2.580556 2 C s 58 2.320299 2 C dzz
44 -2.099596 2 C px 80 -2.106855 3 Cl s
40 1.918237 2 C px 105 -1.813011 4 C s
Vector 101 Occ=0.000000D+00 E= 1.302777D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.189219 2 C s 14 3.973087 1 C s
40 -2.615509 2 C px 119 2.357592 4 C dxx
10 -2.188914 1 C s 136 -2.187273 6 H s
101 2.019797 4 C s 11 1.753541 1 C px
122 1.584739 4 C dyy 27 1.307461 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320300D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.675886 2 C s 109 2.265911 4 C s
43 -2.128223 2 C s 40 -2.075402 2 C px
6 -1.642410 1 C s 24 -1.597355 1 C dxx
58 -1.549196 2 C dzz 10 1.468435 1 C s
64 -1.368806 3 Cl s 25 1.144434 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350610D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.244983 2 C s 39 -4.418951 2 C s
146 -3.093440 7 H s 101 2.803492 4 C s
119 2.805441 4 C dxx 41 2.619500 2 C py
177 -2.503985 10 H s 14 -2.468815 1 C s
27 2.310166 1 C dyy 42 -2.268946 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369562D+00
MO Center= -3.2D-01, -8.3D-01, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.038281 2 C s 39 -7.110260 2 C s
109 -5.087187 4 C s 14 -4.984202 1 C s
40 3.788462 2 C px 35 3.152515 2 C s
80 -2.898602 3 Cl s 56 2.877474 2 C dyy
6 2.779451 1 C s 29 2.659465 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.389147D+00
MO Center= -4.1D-01, -1.2D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.873203 2 C s 39 7.766226 2 C s
109 -6.343294 4 C s 177 -3.762758 10 H s
80 -2.638924 3 Cl s 40 -2.544096 2 C px
10 -2.527132 1 C s 14 -2.473773 1 C s
28 -1.738481 1 C dyz 111 -1.532832 4 C py
Vector 106 Occ=0.000000D+00 E= 1.395698D+00
MO Center= 3.0D-01, -1.3D+00, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.374734 2 C s 10 -4.701336 1 C s
43 -4.260399 2 C s 109 4.078362 4 C s
137 -2.906100 6 H s 35 -2.206450 2 C s
106 2.189369 4 C px 146 -2.141355 7 H s
136 -1.968918 6 H s 56 -1.865193 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412816D+00
MO Center= -7.8D-01, -9.1D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.642030 4 C s 105 4.532253 4 C s
156 3.015546 8 H s 126 2.618819 5 H s
13 -2.599146 1 C pz 101 -2.605337 4 C s
166 -2.608348 9 H s 122 -2.559105 4 C dyy
43 2.425923 2 C s 28 2.350815 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425821D+00
MO Center= 2.7D-02, -1.2D+00, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.260661 2 C s 10 -5.443430 1 C s
109 -5.020610 4 C s 105 4.686216 4 C s
80 -3.439733 3 Cl s 39 -2.703649 2 C s
6 2.489056 1 C s 166 -2.428126 9 H s
29 2.398466 1 C dzz 127 -2.191298 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445826D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.399859 1 C s 6 -5.941014 1 C s
29 -4.961777 1 C dzz 39 -4.286384 2 C s
105 3.898793 4 C s 27 -3.677820 1 C dyy
24 -3.611370 1 C dxx 156 3.298360 8 H s
43 3.078210 2 C s 166 3.078117 9 H s
Vector 110 Occ=0.000000D+00 E= 1.491341D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.979897 2 C s 105 -8.800459 4 C s
109 7.950797 4 C s 43 -6.806466 2 C s
10 -6.188066 1 C s 14 -4.050105 1 C s
157 3.174683 8 H s 53 -2.676056 2 C dxx
35 -2.506239 2 C s 110 -2.503547 4 C px
Vector 111 Occ=0.000000D+00 E= 1.508670D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.202169 2 C s 10 -7.411720 1 C s
43 -5.791087 2 C s 56 -3.226316 2 C dyy
35 -2.841367 2 C s 26 -2.807735 1 C dxz
58 -2.651551 2 C dzz 109 2.164185 4 C s
55 -2.144227 2 C dxz 53 -2.108610 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.530208D+00
MO Center= -9.7D-01, -3.1D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.127241 2 C s 105 -8.758674 4 C s
43 5.901186 2 C s 10 4.561749 1 C s
80 -3.180520 3 Cl s 157 -2.847477 8 H s
54 -2.632584 2 C dxy 177 -2.583562 10 H s
41 -2.324916 2 C py 14 2.289852 1 C s
Vector 113 Occ=0.000000D+00 E= 1.545319D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.594689 2 C s 43 -12.940898 2 C s
14 10.324778 1 C s 10 -6.827468 1 C s
35 -6.110591 2 C s 58 -4.849971 2 C dzz
6 4.723688 1 C s 176 4.652655 10 H s
56 -3.825214 2 C dyy 53 -3.513575 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642496D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.454936 2 C s 109 -5.260484 4 C s
136 5.271527 6 H s 119 -4.599303 4 C dxx
176 -4.251011 10 H s 64 -3.954179 3 Cl s
57 -3.391611 2 C dyz 101 -3.263167 4 C s
10 -2.773639 1 C s 27 2.683871 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.685796D+00
MO Center= -4.7D-02, -4.8D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.624751 1 C s 126 -4.630310 5 H s
80 -3.854545 3 Cl s 64 3.558942 3 Cl s
6 3.491523 1 C s 53 -3.504590 2 C dxx
54 3.474365 2 C dxy 101 3.475314 4 C s
123 -3.401067 4 C dyz 39 2.675775 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758225D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.076310 3 Cl s 39 -6.420010 2 C s
80 -5.555518 3 Cl s 95 -4.639549 3 Cl dzz
90 -4.600286 3 Cl dxx 93 -4.621149 3 Cl dyy
35 3.153422 2 C s 53 2.852375 2 C dxx
109 2.772640 4 C s 58 2.532143 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243603D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.270035 4 C s 43 -1.787876 2 C s
14 -1.430142 1 C s 75 1.426007 3 Cl py
74 -1.400375 3 Cl px 72 -1.265284 3 Cl py
71 1.252734 3 Cl px 78 -0.924994 3 Cl py
77 0.857225 3 Cl px 76 -0.743069 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258135D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.455600 2 C s 39 -2.557642 2 C s
76 1.511563 3 Cl pz 74 -1.424702 3 Cl px
14 -1.400561 1 C s 73 -1.351013 3 Cl pz
71 1.258005 3 Cl px 80 -1.157585 3 Cl s
10 0.988089 1 C s 109 -0.982242 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329828D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.712379 2 C s 39 3.183151 2 C s
14 -2.124651 1 C s 105 -2.126628 4 C s
10 -1.981773 1 C s 109 -1.672499 4 C s
85 1.176101 3 Cl dxy 6 0.860468 1 C s
46 0.820773 2 C pz 91 -0.751030 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.350715D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.121725 4 C s 43 2.090319 2 C s
10 1.863904 1 C s 109 -1.675019 4 C s
14 1.353467 1 C s 80 -1.064388 3 Cl s
40 1.013939 2 C px 107 -0.957479 4 C py
46 0.914083 2 C pz 86 -0.838364 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362368D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.811312 3 Cl s 109 -1.634352 4 C s
75 1.527693 3 Cl py 42 1.484519 2 C pz
39 1.385705 2 C s 76 1.268704 3 Cl pz
45 -1.153298 2 C py 72 -1.135711 3 Cl py
73 -0.931082 3 Cl pz 46 -0.786024 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423377D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.702045 2 C s 40 -1.495800 2 C px
101 1.188052 4 C s 10 -1.142867 1 C s
86 1.106676 3 Cl dxz 126 -1.111222 5 H s
136 -1.058396 6 H s 156 1.031120 8 H s
43 0.960517 2 C s 92 -0.922961 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.460321D+00
MO Center= 4.1D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.913061 1 C s 43 -2.895242 2 C s
39 2.834530 2 C s 109 1.452608 4 C s
41 -1.217701 2 C py 46 1.197939 2 C pz
105 -1.076573 4 C s 177 1.012872 10 H s
42 0.958252 2 C pz 178 0.941397 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575279D+00
MO Center= -9.2D-01, -1.3D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.361587 2 C s 109 -3.412366 4 C s
146 -2.645241 7 H s 176 2.310751 10 H s
156 2.292820 8 H s 13 -1.798692 1 C pz
42 1.781663 2 C pz 14 -1.689915 1 C s
39 -1.538310 2 C s 64 -1.401100 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596484D+00
MO Center= 2.6D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.400303 3 Cl s 39 -3.922333 2 C s
43 -3.366809 2 C s 90 -1.748787 3 Cl dxx
63 -1.702178 3 Cl s 94 1.515136 3 Cl dyz
41 -1.360201 2 C py 88 -1.265656 3 Cl dyz
93 -1.121704 3 Cl dyy 14 1.114922 1 C s
Vector 126 Occ=0.000000D+00 E= 2.660420D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.120239 9 H s 14 2.616836 1 C s
109 -2.603587 4 C s 136 -2.494455 6 H s
64 -2.400568 3 Cl s 44 1.361341 2 C px
45 -1.185585 2 C py 13 1.143939 1 C pz
41 1.067483 2 C py 126 1.014809 5 H s
Vector 127 Occ=0.000000D+00 E= 2.675820D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.528218 4 C s 126 3.044664 5 H s
64 2.474077 3 Cl s 136 1.725133 6 H s
80 -1.390748 3 Cl s 101 -1.242655 4 C s
166 -1.155286 9 H s 128 -1.134349 5 H s
108 -1.032453 4 C pz 45 1.024175 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707201D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.415930 1 C s 126 1.960821 5 H s
146 -1.249094 7 H s 101 -1.232984 4 C s
39 -1.197624 2 C s 176 -1.194204 10 H s
104 -1.115863 4 C pz 14 -1.077619 1 C s
156 -1.035538 8 H s 119 -0.908359 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.771490D+00
MO Center= 4.9D-02, -7.7D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.462984 2 C s 136 2.715298 6 H s
146 -2.502544 7 H s 126 -2.277407 5 H s
176 2.133062 10 H s 106 -2.009907 4 C px
14 -1.923562 1 C s 12 1.806910 1 C py
110 1.668048 4 C px 109 -1.529677 4 C s
Vector 130 Occ=0.000000D+00 E= 2.841064D+00
MO Center= -2.3D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.264591 10 H s 14 3.823129 1 C s
43 -3.017444 2 C s 42 2.135982 2 C pz
146 1.860846 7 H s 40 -1.733294 2 C px
44 1.610306 2 C px 41 -1.516426 2 C py
166 1.514191 9 H s 46 -1.502720 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861069D+00
MO Center= -3.5D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.682919 1 C s 43 -4.700322 2 C s
136 3.204863 6 H s 156 2.877295 8 H s
176 -2.632143 10 H s 166 2.576412 9 H s
101 -2.512005 4 C s 126 2.149063 5 H s
35 1.724230 2 C s 109 1.728112 4 C s
Vector 132 Occ=0.000000D+00 E= 2.936623D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.803332 8 H s 10 -2.430681 1 C s
126 -2.019071 5 H s 43 -1.734416 2 C s
166 1.651651 9 H s 105 1.400704 4 C s
14 1.375469 1 C s 123 -1.054020 4 C dyz
6 -0.984649 1 C s 164 -0.894638 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021158D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.734483 7 H s 43 2.500566 2 C s
109 -1.984487 4 C s 136 -1.869107 6 H s
105 1.452061 4 C s 12 1.331221 1 C py
10 1.034223 1 C s 126 -0.898721 5 H s
25 -0.806962 1 C dxy 16 -0.751373 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082517D+00
MO Center= -1.0D+00, -4.8D-01, -6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.438150 2 C s 166 -2.038488 9 H s
28 1.305623 1 C dyz 156 1.226349 8 H s
13 -1.191844 1 C pz 176 1.187459 10 H s
26 0.997838 1 C dxz 42 0.970222 2 C pz
80 -0.881121 3 Cl s 22 -0.838727 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135611D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.703388 2 C s 109 -1.438762 4 C s
39 -1.197431 2 C s 14 -1.188869 1 C s
156 1.137160 8 H s 146 -0.959207 7 H s
26 0.865178 1 C dxz 41 0.807876 2 C py
20 -0.747125 1 C dxz 27 0.669664 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180846D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.264770 2 C s 105 -2.274682 4 C s
126 2.166815 5 H s 123 1.478862 4 C dyz
156 1.217083 8 H s 121 1.077992 4 C dxz
166 1.075837 9 H s 117 -1.066822 4 C dyz
6 -1.060602 1 C s 146 0.948507 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214370D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.383118 1 C s 39 -2.724574 2 C s
176 -1.717601 10 H s 35 1.642316 2 C s
42 -1.561434 2 C pz 53 1.475010 2 C dxx
40 1.277904 2 C px 166 -1.118144 9 H s
123 1.074121 4 C dyz 64 1.014687 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.230225D+00
MO Center= 1.0D-01, -5.9D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.905474 2 C s 109 -2.317692 4 C s
39 -2.209435 2 C s 35 1.846057 2 C s
156 1.636161 8 H s 64 1.626677 3 Cl s
41 -1.569754 2 C py 40 -1.561777 2 C px
57 -1.450199 2 C dyz 146 1.406394 7 H s
Vector 139 Occ=0.000000D+00 E= 3.295285D+00
MO Center= 5.4D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.923619 4 C s 10 -3.394171 1 C s
109 -1.551249 4 C s 137 1.268439 6 H s
39 -1.229836 2 C s 11 -1.123380 1 C px
41 1.117071 2 C py 107 1.100860 4 C py
106 -1.085186 4 C px 42 -1.067461 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314753D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.701249 1 C s 39 -3.168024 2 C s
126 -2.658834 5 H s 11 2.577270 1 C px
43 -2.356486 2 C s 40 2.267463 2 C px
6 -1.976894 1 C s 101 1.878920 4 C s
109 1.873229 4 C s 27 -1.716947 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.352059D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.188930 8 H s 39 -1.009016 2 C s
35 0.943611 2 C s 13 -0.887233 1 C pz
6 -0.855995 1 C s 109 -0.785734 4 C s
53 0.781320 2 C dxx 117 0.779780 4 C dyz
104 0.769605 4 C pz 146 0.768387 7 H s
Vector 142 Occ=0.000000D+00 E= 3.399201D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.910127 2 C s 109 -2.505665 4 C s
176 -2.206901 10 H s 42 -2.094594 2 C pz
136 -1.767839 6 H s 10 -1.741772 1 C s
41 1.714709 2 C py 11 -1.506984 1 C px
35 1.482898 2 C s 102 1.347306 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407144D+00
MO Center= -1.9D-01, -6.5D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.330053 2 C s 10 -2.715279 1 C s
40 -2.550264 2 C px 105 -2.147024 4 C s
11 -2.126468 1 C px 101 1.746172 4 C s
126 -1.638334 5 H s 24 -1.450428 1 C dxx
14 1.430700 1 C s 53 1.341412 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429683D+00
MO Center= -9.1D-01, -3.5D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.653014 2 C s 156 2.550162 8 H s
10 2.488861 1 C s 9 -2.227466 1 C pz
39 -1.981025 2 C s 11 1.754287 1 C px
57 1.682700 2 C dyz 40 1.640368 2 C px
13 -1.486426 1 C pz 166 -1.378301 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450810D+00
MO Center= -1.2D+00, -4.1D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.138813 2 C py 109 -1.915052 4 C s
12 -1.548217 1 C py 26 -1.480955 1 C dxz
25 -1.380868 1 C dxy 43 1.353350 2 C s
105 1.353708 4 C s 136 -1.140100 6 H s
146 1.127304 7 H s 45 -1.064360 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473768D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.252089 2 C s 109 3.629771 4 C s
43 -3.319055 2 C s 105 -2.986577 4 C s
176 2.842624 10 H s 42 2.440423 2 C pz
41 -2.172863 2 C py 58 -1.782118 2 C dzz
106 1.645677 4 C px 38 1.621457 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.538827D+00
MO Center= -2.9D-01, -4.7D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.447502 2 C dxy 105 2.175079 4 C s
25 1.957287 1 C dxy 39 -1.937357 2 C s
146 1.909936 7 H s 107 1.830398 4 C py
43 -1.530344 2 C s 55 -1.399264 2 C dxz
14 1.261460 1 C s 40 -1.232321 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550502D+00
MO Center= -3.2D-01, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.727316 2 C s 156 -2.881731 8 H s
14 -2.818426 1 C s 6 2.735396 1 C s
176 -2.728760 10 H s 40 2.323110 2 C px
166 -2.171537 9 H s 29 2.090076 1 C dzz
56 1.952027 2 C dyy 105 -1.943589 4 C s
Vector 149 Occ=0.000000D+00 E= 3.565287D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.217402 2 C s 166 2.634028 9 H s
57 2.407830 2 C dyz 28 -2.385011 1 C dyz
39 2.390789 2 C s 176 2.369094 10 H s
105 -2.308318 4 C s 9 2.263650 1 C pz
13 2.094810 1 C pz 156 -1.951744 8 H s
Vector 150 Occ=0.000000D+00 E= 3.584402D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.856622 7 H s 166 -2.556900 9 H s
8 -2.321806 1 C py 55 2.094713 2 C dxz
28 1.928995 1 C dyz 12 -1.668201 1 C py
126 -1.592230 5 H s 25 1.378848 1 C dxy
26 1.205935 1 C dxz 49 -1.127374 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611117D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.893589 2 C s 14 -3.430920 1 C s
136 -2.714399 6 H s 109 -2.677487 4 C s
101 2.574755 4 C s 119 2.335988 4 C dxx
176 -2.243217 10 H s 58 1.921729 2 C dzz
54 1.799454 2 C dxy 126 -1.755836 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687288D+00
MO Center= -5.5D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.280062 2 C dxy 120 2.125232 4 C dxy
136 1.971049 6 H s 102 -1.925510 4 C px
123 -1.838632 4 C dyz 146 -1.829586 7 H s
126 -1.745554 5 H s 119 -1.439601 4 C dxx
122 1.118820 4 C dyy 176 -1.095741 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738049D+00
MO Center= -1.3D+00, -6.6D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.762454 2 C s 136 1.550320 6 H s
102 -1.396095 4 C px 120 1.179745 4 C dxy
109 1.155343 4 C s 123 -1.094194 4 C dyz
119 -0.969890 4 C dxx 146 -0.874359 7 H s
126 -0.800040 5 H s 105 -0.781860 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847412D+00
MO Center= -4.7D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.764382 2 C s 39 0.838112 2 C s
25 -0.812877 1 C dxy 176 -0.758503 10 H s
109 -0.703708 4 C s 136 0.626386 6 H s
129 0.574646 5 H px 102 -0.566635 4 C px
119 -0.556804 4 C dxx 132 -0.534927 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873110D+00
MO Center= -1.7D-01, -9.9D-01, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.931953 1 C s 109 -1.309846 4 C s
43 -1.202243 2 C s 105 1.175141 4 C s
11 -1.081092 1 C px 57 1.001714 2 C dyz
157 -0.985277 8 H s 15 0.901295 1 C px
136 -0.885372 6 H s 40 -0.847508 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885473D+00
MO Center= -7.0D-02, -1.5D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.258894 2 C s 109 -1.338446 4 C s
80 -1.313716 3 Cl s 46 1.221668 2 C pz
11 -0.892657 1 C px 110 0.873566 4 C px
44 -0.820406 2 C px 39 -0.814906 2 C s
136 -0.776004 6 H s 121 -0.740520 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.887766D+00
MO Center= 1.0D+00, -1.7D+00, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.522779 2 C s 39 1.792081 2 C s
10 -1.000382 1 C s 141 0.966107 6 H pz
144 -0.845233 6 H pz 64 -0.790697 3 Cl s
109 -0.750635 4 C s 108 0.730722 4 C pz
80 -0.661780 3 Cl s 127 -0.657822 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940853D+00
MO Center= -1.1D+00, -2.8D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.069503 6 H s 42 1.000893 2 C pz
109 -0.973809 4 C s 46 0.841112 2 C pz
176 0.829250 10 H s 64 -0.812917 3 Cl s
177 0.805222 10 H s 39 0.799731 2 C s
40 -0.801119 2 C px 119 -0.794027 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961238D+00
MO Center= -9.3D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.201737 1 C s 43 -1.855034 2 C s
39 -1.134345 2 C s 11 -1.114240 1 C px
126 -1.070051 5 H s 105 0.967704 4 C s
64 0.942047 3 Cl s 44 0.934362 2 C px
6 0.916955 1 C s 55 0.904383 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.004060D+00
MO Center= -3.5D-01, 6.5D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.853385 2 C s 41 1.265548 2 C py
40 1.242465 2 C px 14 -1.185213 1 C s
166 0.828819 9 H s 10 0.708844 1 C s
64 -0.690915 3 Cl s 119 0.664204 4 C dxx
136 -0.653140 6 H s 120 -0.643150 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013674D+00
MO Center= -4.9D-01, -8.4D-01, -6.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.564585 2 C s 105 -1.726499 4 C s
43 -1.570822 2 C s 14 1.256596 1 C s
107 -1.030791 4 C py 101 0.870520 4 C s
13 0.849160 1 C pz 35 -0.836009 2 C s
109 0.776785 4 C s 122 0.687741 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044752D+00
MO Center= -1.1D+00, -4.0D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.951354 4 C s 39 -1.544583 2 C s
42 -0.997284 2 C pz 12 0.953492 1 C py
107 0.888458 4 C py 28 0.802624 1 C dyz
106 -0.802428 4 C px 54 -0.736804 2 C dxy
101 -0.721940 4 C s 160 0.678097 8 H py
Vector 163 Occ=0.000000D+00 E= 4.053005D+00
MO Center= -4.7D-01, -6.6D-02, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.045036 4 C s 41 1.799425 2 C py
10 -1.497023 1 C s 40 -1.184859 2 C px
43 -0.963984 2 C s 182 0.838573 10 H px
107 0.795171 4 C py 179 -0.755305 10 H px
13 -0.733071 1 C pz 39 -0.708402 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086590D+00
MO Center= -5.5D-01, -1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.045961 2 C s 105 -2.441263 4 C s
10 -1.534089 1 C s 107 -1.482837 4 C py
12 1.126977 1 C py 106 1.074461 4 C px
35 -0.909483 2 C s 41 -0.902331 2 C py
101 0.725404 4 C s 119 0.702276 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.176082D+00
MO Center= -5.1D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.011461 2 C s 105 -2.816211 4 C s
126 1.542462 5 H s 10 -1.503965 1 C s
121 1.443713 4 C dxz 11 -1.412711 1 C px
136 1.318763 6 H s 103 1.180705 4 C py
55 -1.002220 2 C dxz 57 -0.955445 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204206D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.259909 2 C s 64 -2.345716 3 Cl s
109 -2.171436 4 C s 136 1.918840 6 H s
39 1.797710 2 C s 10 1.719472 1 C s
14 1.440609 1 C s 119 -1.401259 4 C dxx
105 -1.309535 4 C s 146 -1.134514 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485726D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.654633 2 C s 109 -2.466368 4 C s
14 2.038934 1 C s 80 -2.049023 3 Cl s
64 -1.494225 3 Cl s 177 -1.336828 10 H s
126 -1.193025 5 H s 136 -1.140488 6 H s
6 1.010025 1 C s 105 0.954341 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502817D+00
MO Center= 4.4D-01, 9.2D-01, 5.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.192252 3 Cl s 63 6.660958 3 Cl s
90 -4.321853 3 Cl dxx 93 -4.284620 3 Cl dyy
95 -4.261452 3 Cl dzz 62 -3.700490 3 Cl s
80 -3.495563 3 Cl s 109 3.239461 4 C s
84 -3.152783 3 Cl dxx 87 -3.148642 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747477D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.197694 2 C s 36 -1.500917 2 C px
7 -1.256776 1 C px 64 1.176271 3 Cl s
80 -1.171213 3 Cl s 40 -1.069010 2 C px
103 1.005847 4 C py 6 -0.942722 1 C s
14 -0.905549 1 C s 24 -0.904726 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885158D+00
MO Center= 2.7D-01, -1.3D+00, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.596189 2 C s 14 -1.601797 1 C s
109 -1.200333 4 C s 103 -1.014877 4 C py
127 0.998032 5 H s 37 -0.847188 2 C py
114 0.850772 4 C dxy 80 -0.811819 3 Cl s
104 0.798750 4 C pz 110 0.786853 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917183D+00
MO Center= 5.1D-01, -8.8D-01, -6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.421507 2 C s 14 -1.232364 1 C s
177 -1.092227 10 H s 110 -1.031199 4 C px
137 1.005517 6 H s 102 0.989187 4 C px
46 -0.968040 2 C pz 37 -0.915387 2 C py
178 -0.888056 10 H s 56 0.865937 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.969363D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.387179 4 C s 166 -1.155745 9 H s
22 1.134374 1 C dyz 9 -1.125413 1 C pz
64 1.101335 3 Cl s 126 0.969948 5 H s
8 -0.916113 1 C py 55 -0.855267 2 C dxz
176 -0.805462 10 H s 80 -0.724776 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988824D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.535859 2 C s 109 -2.154431 4 C s
8 1.172197 1 C py 54 1.079523 2 C dxy
146 -1.083380 7 H s 9 -0.938328 1 C pz
150 0.830282 7 H py 39 -0.800227 2 C s
55 -0.776784 2 C dxz 156 0.748208 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594085D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820804 4 C s 39 5.659866 2 C s
105 4.205087 4 C s 43 -3.807490 2 C s
35 3.256509 2 C s 113 -2.610874 4 C dxx
116 -2.619885 4 C dyy 118 -2.610346 4 C dzz
14 1.931572 1 C s 50 -1.888887 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693397D+00
MO Center= -1.3D+00, -3.1D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.259595 1 C s 6 6.127402 1 C s
39 3.385439 2 C s 18 -2.947491 1 C dxx
21 -2.940664 1 C dyy 23 -2.945525 1 C dzz
43 -2.405466 2 C s 27 -2.355069 1 C dyy
24 -2.298838 1 C dxx 29 -2.271098 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736301D+00
MO Center= -6.5D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.499452 2 C s 105 -4.906135 4 C s
35 4.142566 2 C s 10 -4.097551 1 C s
101 -3.341642 4 C s 52 -2.343053 2 C dzz
50 -2.315652 2 C dyy 47 -2.292616 2 C dxx
58 -2.296475 2 C dzz 53 -2.180658 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.418020D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.060173 3 Cl s 63 4.922091 3 Cl s
61 -3.140448 3 Cl s 84 -2.625731 3 Cl dxx
87 -2.628271 3 Cl dyy 89 -2.627956 3 Cl dzz
90 -2.041202 3 Cl dxx 93 -2.027710 3 Cl dyy
95 -2.029064 3 Cl dzz 109 1.529167 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582215D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.635948 3 Cl pz 67 2.614501 3 Cl pz
69 -2.224350 3 Cl py 66 -2.206126 3 Cl py
73 -1.878739 3 Cl pz 43 1.694939 2 C s
72 1.583489 3 Cl py 109 -1.076817 4 C s
76 1.021809 3 Cl pz 75 -0.862357 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584351D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.232778 3 Cl px 65 3.206944 3 Cl px
71 -2.305572 3 Cl px 74 1.258144 3 Cl px
69 -1.063754 3 Cl py 66 -1.055371 3 Cl py
72 0.760073 3 Cl py 70 -0.615279 3 Cl pz
67 -0.610460 3 Cl pz 77 -0.600017 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682071D+01
MO Center= 5.4D-01, 1.0D+00, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.491784 3 Cl py 69 2.488926 3 Cl py
67 2.211458 3 Cl pz 70 2.208769 3 Cl pz
39 1.941096 2 C s 72 -1.921628 3 Cl py
73 -1.707445 3 Cl pz 43 -1.364995 2 C s
75 1.350010 3 Cl py 65 1.239275 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444043D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.044417 4 C s 101 5.619158 4 C s
39 5.291276 2 C s 97 -3.990405 4 C s
43 -3.818790 2 C s 116 -2.438296 4 C dyy
118 -2.430418 4 C dzz 113 -2.406974 4 C dxx
14 2.365961 1 C s 96 2.257999 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482718D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.651619 1 C s 6 5.475026 1 C s
2 -4.172671 1 C s 39 3.375468 2 C s
105 -3.135993 4 C s 24 -2.590558 1 C dxx
18 -2.562609 1 C dxx 21 -2.536614 1 C dyy
23 -2.547622 1 C dzz 27 -2.530011 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523876D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.491737 2 C s 10 -5.201934 1 C s
105 -4.881912 4 C s 35 4.095396 2 C s
43 -3.976168 2 C s 31 -3.925679 2 C s
58 -3.046420 2 C dzz 53 -2.924098 2 C dxx
56 -2.909038 2 C dyy 109 2.885737 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767048 3 Cl s
59 -1.555155 3 Cl s 64 1.133623 3 Cl s
63 1.098724 3 Cl s 62 0.780921 3 Cl s
84 -0.620446 3 Cl dxx 87 -0.620974 3 Cl dyy
89 -0.620849 3 Cl dzz 90 -0.452735 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006710D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959576D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451133 2 C s
39 0.093466 2 C s 43 -0.037290 2 C s
35 0.026522 2 C s 53 -0.026306 2 C dxx
56 -0.025720 2 C dyy 58 -0.025297 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.907175D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451530 4 C s
105 0.061295 4 C s 101 0.035475 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894543D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451074 1 C s
10 0.070552 1 C s 6 0.035366 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163429D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612591 3 Cl s 61 0.499433 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988922D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.839318 3 Cl py 67 0.826808 3 Cl pz
65 0.359711 3 Cl px 69 0.226444 3 Cl py
70 0.223063 3 Cl pz 68 0.097046 3 Cl px
72 0.037181 3 Cl py 73 0.036636 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979246D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.849028 3 Cl py 65 -0.696176 3 Cl px
67 -0.558974 3 Cl pz 69 0.228990 3 Cl py
68 -0.187763 3 Cl px 70 -0.150757 3 Cl pz
72 0.037354 3 Cl py 71 -0.030621 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.978966D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.950722 3 Cl px 67 -0.722261 3 Cl pz
66 0.304047 3 Cl py 68 0.256414 3 Cl px
70 -0.194796 3 Cl pz 69 0.082003 3 Cl py
71 0.041802 3 Cl px 73 -0.031766 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.738483D-01
MO Center= 7.0D-02, 9.9D-02, -7.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437775 3 Cl s 35 0.330266 2 C s
62 -0.243379 3 Cl s 6 0.165021 1 C s
64 0.155591 3 Cl s 101 0.145457 4 C s
61 -0.135773 3 Cl s 31 -0.111824 2 C s
30 -0.075817 2 C s 105 0.073970 4 C s
Vector 10 Occ=1.000000D+00 E=-6.850456D-01
MO Center= -9.3D-02, 2.3D-01, 5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.548090 3 Cl s 62 -0.302246 3 Cl s
6 -0.244085 1 C s 64 0.223565 3 Cl s
35 -0.177751 2 C s 61 -0.167402 3 Cl s
101 -0.139416 4 C s 43 0.106591 2 C s
2 0.088093 1 C s 60 0.081515 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.239332D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324216 4 C s 6 0.310758 1 C s
105 -0.131524 4 C s 97 0.116704 4 C s
10 0.113406 1 C s 2 -0.110924 1 C s
36 -0.103019 2 C px 63 0.101488 3 Cl s
35 -0.099034 2 C s 136 -0.081944 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242298D-01
MO Center= 1.0D-02, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314677 2 C s 101 -0.233421 4 C s
63 -0.146585 3 Cl s 6 -0.141215 1 C s
176 0.130879 10 H s 126 -0.123284 5 H s
175 0.107086 10 H s 64 -0.103845 3 Cl s
105 -0.096790 4 C s 31 -0.096294 2 C s
Vector 13 Occ=1.000000D+00 E=-4.361049D-01
MO Center= -1.8D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.182088 6 H s 102 0.163537 4 C px
38 -0.151649 2 C pz 98 0.123047 4 C px
135 0.114453 6 H s 176 0.114078 10 H s
9 -0.105632 1 C pz 146 0.103979 7 H s
34 -0.103245 2 C pz 35 -0.099176 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037481D-01
MO Center= -6.8D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180684 1 C py 37 0.167469 2 C py
166 -0.167627 9 H s 64 -0.134816 3 Cl s
76 -0.133304 3 Cl pz 4 0.127433 1 C py
165 -0.115428 9 H s 74 -0.113160 3 Cl px
75 -0.113368 3 Cl py 63 -0.112423 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912841D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183560 5 H s 36 0.167212 2 C px
103 0.161583 4 C py 156 0.151329 8 H s
7 -0.145307 1 C px 9 0.121799 1 C pz
125 -0.119295 5 H s 99 0.117039 4 C py
75 -0.113394 3 Cl py 32 0.110318 2 C px
Vector 16 Occ=1.000000D+00 E=-3.437691D-01
MO Center= -2.7D-01, -6.3D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176599 2 C px 7 0.167554 1 C px
136 0.168115 6 H s 102 0.147590 4 C px
75 0.127991 3 Cl py 9 0.121322 1 C pz
32 -0.116970 2 C px 126 -0.117099 5 H s
40 -0.116250 2 C px 146 -0.115014 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369442D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170312 1 C py 156 -0.156493 8 H s
76 0.152796 3 Cl pz 146 0.152596 7 H s
37 -0.150877 2 C py 43 -0.134720 2 C s
4 0.122522 1 C py 12 0.122147 1 C py
176 -0.121910 10 H s 103 0.118528 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262953D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.232406 3 Cl py 166 -0.160071 9 H s
66 -0.149317 3 Cl py 76 0.147824 3 Cl pz
38 -0.142069 2 C pz 9 0.138872 1 C pz
78 0.118082 3 Cl py 42 -0.115756 2 C pz
8 0.114959 1 C py 72 0.110513 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.577674D-01
MO Center= 4.8D-01, 8.4D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.356922 3 Cl px 75 -0.312240 3 Cl py
76 0.261396 3 Cl pz 77 0.236243 3 Cl px
65 -0.220993 3 Cl px 78 -0.213270 3 Cl py
66 0.193475 3 Cl py 79 0.169963 3 Cl pz
71 0.165048 3 Cl px 67 -0.162175 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.531950D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.394854 3 Cl px 76 -0.336543 3 Cl pz
77 0.264012 3 Cl px 65 -0.244452 3 Cl px
79 -0.226358 3 Cl pz 67 0.208207 3 Cl pz
71 0.182828 3 Cl px 75 0.163613 3 Cl py
73 -0.155683 3 Cl pz 176 -0.115241 10 H s
Vector 21 Occ=0.000000D+00 E=-1.352420D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.453447 2 C s 80 -0.381180 3 Cl s
108 0.279844 4 C pz 75 0.263905 3 Cl py
104 0.255569 4 C pz 78 0.222058 3 Cl py
46 0.190913 2 C pz 107 0.182074 4 C py
100 0.174709 4 C pz 66 -0.158904 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.271787D-02
MO Center= 2.3D-01, 9.1D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.892386 2 C s 80 -1.240376 3 Cl s
178 -0.887101 10 H s 14 0.785958 1 C s
45 0.731295 2 C py 39 0.505866 2 C s
158 -0.505340 8 H s 44 0.436863 2 C px
148 -0.409535 7 H s 83 0.392727 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.582306D-02
MO Center= -8.4D-01, -8.3D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.582585 1 C s 43 -1.788778 2 C s
109 1.508531 4 C s 168 -1.195105 9 H s
178 -0.830643 10 H s 46 -0.809542 2 C pz
80 0.682945 3 Cl s 128 -0.667713 5 H s
148 -0.665324 7 H s 44 0.574093 2 C px
Vector 24 Occ=0.000000D+00 E= 4.270104D-03
MO Center= -5.5D-01, -8.7D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.740591 1 C s 43 -2.618410 2 C s
178 2.359441 10 H s 158 -1.428853 8 H s
128 -1.329579 5 H s 46 0.875316 2 C pz
138 0.727800 6 H s 177 0.544009 10 H s
45 -0.528628 2 C py 110 -0.468755 4 C px
Vector 25 Occ=0.000000D+00 E= 7.720585D-03
MO Center= 2.6D-01, -1.5D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.586779 1 C s 109 -2.546952 4 C s
138 2.011219 6 H s 128 1.396376 5 H s
148 -1.227056 7 H s 43 -0.718439 2 C s
168 -0.632058 9 H s 110 -0.565309 4 C px
158 -0.525640 8 H s 178 -0.527288 10 H s
Vector 26 Occ=0.000000D+00 E= 2.757955D-02
MO Center= -1.4D+00, 4.8D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.974609 9 H s 148 -2.499893 7 H s
16 1.077441 1 C py 128 0.986912 5 H s
138 -0.971401 6 H s 44 -0.949555 2 C px
158 -0.898319 8 H s 43 -0.762633 2 C s
14 -0.605770 1 C s 17 0.521170 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.494733D-02
MO Center= -1.3D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.342550 2 C s 14 -4.703234 1 C s
109 -3.944868 4 C s 138 3.509470 6 H s
178 -2.910971 10 H s 128 -2.386867 5 H s
46 -1.538497 2 C pz 112 1.539234 4 C pz
15 -1.499068 1 C px 168 1.434831 9 H s
Vector 28 Occ=0.000000D+00 E= 4.367438D-02
MO Center= -9.4D-01, -7.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.920985 2 C s 128 3.830664 5 H s
158 -3.470619 8 H s 109 -3.445396 4 C s
148 3.325552 7 H s 138 -3.038951 6 H s
110 2.720074 4 C px 16 -1.743723 1 C py
44 -1.512531 2 C px 46 1.091308 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.579638D-02
MO Center= 1.7D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.040828 2 C s 109 -6.967138 4 C s
14 -5.905822 1 C s 168 -3.723667 9 H s
178 3.111213 10 H s 46 2.557287 2 C pz
158 2.404656 8 H s 17 -2.296211 1 C pz
15 -2.232426 1 C px 44 -2.092532 2 C px
Vector 30 Occ=0.000000D+00 E= 6.974807D-02
MO Center= -3.8D-01, -8.5D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.654260 2 C s 109 -8.004251 4 C s
14 -6.683575 1 C s 45 -4.303771 2 C py
158 2.350445 8 H s 16 2.296020 1 C py
111 -2.249719 4 C py 178 2.063019 10 H s
44 -1.876313 2 C px 110 1.754765 4 C px
Vector 31 Occ=0.000000D+00 E= 7.326976D-02
MO Center= -3.8D-01, 2.6D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.680186 2 C s 14 -8.628300 1 C s
44 -4.509709 2 C px 15 -3.565510 1 C px
80 -2.888930 3 Cl s 178 2.448616 10 H s
46 2.390887 2 C pz 128 2.064675 5 H s
110 1.722171 4 C px 138 -1.404590 6 H s
Vector 32 Occ=0.000000D+00 E= 8.464341D-02
MO Center= -2.3D-01, 1.4D-02, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.341312 2 C s 109 -9.399999 4 C s
14 -5.390857 1 C s 45 -3.881808 2 C py
111 -2.550091 4 C py 138 -2.472173 6 H s
178 2.198208 10 H s 110 2.132552 4 C px
168 2.107244 9 H s 46 1.947195 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.173030D-02
MO Center= 2.0D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.385919 4 C s 14 4.034282 1 C s
44 3.087397 2 C px 45 -2.278953 2 C py
128 2.207356 5 H s 43 -1.589615 2 C s
105 -1.367526 4 C s 158 -1.142349 8 H s
111 0.992144 4 C py 148 0.932864 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063597D-01
MO Center= -5.6D-02, 1.4D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.377542 4 C s 46 -5.934729 2 C pz
43 -3.927473 2 C s 45 3.778649 2 C py
80 3.274083 3 Cl s 178 -3.177923 10 H s
17 2.769022 1 C pz 158 -2.526511 8 H s
15 -2.011939 1 C px 138 -1.779391 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093080D-01
MO Center= -6.9D-01, -1.7D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.507701 1 C s 109 -7.044543 4 C s
43 -6.172754 2 C s 45 -5.730867 2 C py
44 4.460631 2 C px 80 3.582366 3 Cl s
15 3.052597 1 C px 111 -2.765573 4 C py
148 -2.192813 7 H s 112 2.031392 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127822D-01
MO Center= 4.6D-02, -4.9D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.486188 2 C s 109 -15.776834 4 C s
44 7.520593 2 C px 14 6.579395 1 C s
80 -5.691891 3 Cl s 111 -4.887069 4 C py
46 4.246630 2 C pz 158 2.554139 8 H s
17 -2.321508 1 C pz 15 2.224036 1 C px
Vector 37 Occ=0.000000D+00 E= 1.156783D-01
MO Center= 3.7D-01, 4.0D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.836403 2 C s 80 -5.961825 3 Cl s
46 3.611597 2 C pz 15 -2.558045 1 C px
128 2.444517 5 H s 105 -2.390950 4 C s
168 -2.282351 9 H s 14 -2.220037 1 C s
82 2.230850 3 Cl py 109 -2.215801 4 C s
Vector 38 Occ=0.000000D+00 E= 1.204057D-01
MO Center= 5.3D-01, -4.4D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.871274 4 C s 43 9.591072 2 C s
44 4.547199 2 C px 111 -3.881122 4 C py
178 -2.543840 10 H s 80 -2.361763 3 Cl s
158 2.310688 8 H s 16 2.286461 1 C py
46 2.086229 2 C pz 14 2.049319 1 C s
Vector 39 Occ=0.000000D+00 E= 1.264827D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.105703 1 C s 43 -6.543110 2 C s
44 4.057968 2 C px 128 -4.049008 5 H s
178 3.978899 10 H s 158 -3.199305 8 H s
110 -2.555994 4 C px 111 -2.375943 4 C py
148 -2.121827 7 H s 46 2.045330 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310715D-01
MO Center= 2.8D-01, -1.5D+00, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.751529 5 H s 138 4.763796 6 H s
15 -3.978545 1 C px 111 3.876718 4 C py
148 -3.571664 7 H s 44 -3.478052 2 C px
14 -3.276683 1 C s 158 -2.964106 8 H s
110 -2.939945 4 C px 16 2.183076 1 C py
Vector 41 Occ=0.000000D+00 E= 1.412780D-01
MO Center= 6.6D-01, -9.2D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.508528 4 C s 14 -8.395481 1 C s
43 -7.940566 2 C s 44 -7.880031 2 C px
178 6.074387 10 H s 138 -5.975017 6 H s
46 5.533768 2 C pz 112 -4.655870 4 C pz
128 4.427875 5 H s 111 3.770265 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437025D-01
MO Center= -7.8D-01, -7.6D-01, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.184961 1 C s 43 -28.727854 2 C s
15 7.915076 1 C px 44 6.449839 2 C px
138 -4.826453 6 H s 128 4.606167 5 H s
110 3.971627 4 C px 105 2.602018 4 C s
112 -1.678662 4 C pz 158 -1.633273 8 H s
Vector 43 Occ=0.000000D+00 E= 1.492120D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.362482 4 C s 43 -10.691316 2 C s
168 6.470185 9 H s 110 -6.347484 4 C px
148 -6.215105 7 H s 46 -5.842203 2 C pz
16 5.203706 1 C py 138 4.935104 6 H s
128 -4.645839 5 H s 178 -3.445045 10 H s
Vector 44 Occ=0.000000D+00 E= 1.554690D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.827920 2 C s 109 -17.694944 4 C s
14 -13.097902 1 C s 158 -7.255011 8 H s
80 -6.667511 3 Cl s 17 5.240577 1 C pz
168 5.249535 9 H s 148 3.977368 7 H s
110 3.788650 4 C px 44 -3.566113 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662863D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.120066 2 C s 109 -17.130897 4 C s
14 -7.441991 1 C s 45 -5.772054 2 C py
46 5.224807 2 C pz 178 4.364422 10 H s
111 -4.166193 4 C py 80 -2.429989 3 Cl s
128 -2.290428 5 H s 158 2.154510 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840044D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.916659 2 C s 14 18.469482 1 C s
44 9.964708 2 C px 80 6.195962 3 Cl s
45 -4.954409 2 C py 15 4.850999 1 C px
128 -3.410739 5 H s 110 -3.314877 4 C px
112 3.280968 4 C pz 109 -2.978822 4 C s
Vector 47 Occ=0.000000D+00 E= 1.937610D-01
MO Center= -6.6D-01, -7.5D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.998542 2 C s 109 -20.988915 4 C s
14 -17.408755 1 C s 110 8.177613 4 C px
46 6.552460 2 C pz 45 -5.783371 2 C py
44 -5.289202 2 C px 138 -5.021850 6 H s
15 -4.494804 1 C px 111 -4.209372 4 C py
Vector 48 Occ=0.000000D+00 E= 2.196981D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.839397 4 C s 80 -17.339815 3 Cl s
45 9.956645 2 C py 43 -6.885101 2 C s
46 4.483267 2 C pz 111 4.267856 4 C py
82 3.903702 3 Cl py 168 3.676983 9 H s
83 3.609571 3 Cl pz 64 3.245011 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.395697D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.854994 2 C s 109 -12.463498 4 C s
44 7.733205 2 C px 80 -7.061009 3 Cl s
14 -6.691574 1 C s 111 -5.326571 4 C py
128 -4.760353 5 H s 112 4.365863 4 C pz
177 -3.631719 10 H s 110 -3.523107 4 C px
Vector 50 Occ=0.000000D+00 E= 2.544314D-01
MO Center= -6.2D-01, -2.1D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.644564 2 C s 14 -21.730497 1 C s
109 -12.332833 4 C s 10 -7.786848 1 C s
39 7.022464 2 C s 148 4.423407 7 H s
178 -4.329862 10 H s 105 -3.408872 4 C s
147 3.394027 7 H s 16 -2.892420 1 C py
Vector 51 Occ=0.000000D+00 E= 2.590579D-01
MO Center= 1.4D-01, -8.6D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -12.587810 4 C s 14 11.597884 1 C s
110 9.445281 4 C px 46 7.617645 2 C pz
138 -6.439492 6 H s 45 -4.833991 2 C py
15 4.611869 1 C px 178 4.490719 10 H s
137 -3.734914 6 H s 111 -3.369019 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972071D-01
MO Center= -6.0D-01, -2.5D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.966480 2 C s 109 -19.030433 4 C s
80 -17.782709 3 Cl s 46 7.042375 2 C pz
14 5.383529 1 C s 157 -5.005726 8 H s
177 -4.968960 10 H s 111 -4.226376 4 C py
110 3.520827 4 C px 167 -3.461599 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565198D-01
MO Center= -3.9D-01, -7.1D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.447269 2 C s 10 -6.353260 1 C s
14 -5.136268 1 C s 105 3.966512 4 C s
44 -3.757435 2 C px 80 -3.636796 3 Cl s
109 -3.372557 4 C s 110 3.042023 4 C px
46 2.779005 2 C pz 6 2.248514 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658678D-01
MO Center= 4.0D-01, 2.6D-01, 2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.677761 2 C s 105 -6.285705 4 C s
80 -4.806596 3 Cl s 109 -4.062148 4 C s
46 3.328403 2 C pz 82 2.231086 3 Cl py
14 -2.217549 1 C s 101 2.211152 4 C s
45 -1.979199 2 C py 44 -1.870274 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883172D-01
MO Center= 1.8D-01, 7.3D-01, 5.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.101425 2 C s 43 -4.264201 2 C s
46 4.174089 2 C pz 14 4.019976 1 C s
178 3.685103 10 H s 64 -3.436845 3 Cl s
105 -2.976791 4 C s 110 2.663325 4 C px
138 -2.632319 6 H s 44 -2.586977 2 C px
Vector 56 Occ=0.000000D+00 E= 4.002331D-01
MO Center= -2.6D-01, -1.6D-01, -6.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.521397 2 C s 109 -14.434263 4 C s
110 4.829065 4 C px 128 3.732080 5 H s
46 3.069777 2 C pz 158 -2.976621 8 H s
17 2.892868 1 C pz 80 -2.905704 3 Cl s
157 -2.893969 8 H s 39 -2.814411 2 C s
Vector 57 Occ=0.000000D+00 E= 4.008994D-01
MO Center= -5.9D-01, -7.0D-01, -4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.357768 4 C s 10 7.068404 1 C s
45 3.975454 2 C py 147 -3.552503 7 H s
80 -3.203083 3 Cl s 111 3.186357 4 C py
128 3.128269 5 H s 137 -2.892905 6 H s
112 -2.871812 4 C pz 138 -2.657443 6 H s
Vector 58 Occ=0.000000D+00 E= 4.177750D-01
MO Center= 3.5D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.441703 1 C s 43 -9.468334 2 C s
109 6.849566 4 C s 39 5.402186 2 C s
10 -4.591718 1 C s 46 -3.532239 2 C pz
44 2.784662 2 C px 105 -2.615310 4 C s
178 -2.348292 10 H s 64 -2.012400 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.299739D-01
MO Center= -2.3D-01, 1.6D-01, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.708272 4 C s 14 -8.656351 1 C s
10 5.419176 1 C s 44 -4.740795 2 C px
43 -2.895230 2 C s 105 -2.836786 4 C s
45 2.343776 2 C py 15 -2.156983 1 C px
40 1.793164 2 C px 80 1.784254 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.411026D-01
MO Center= 6.1D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.838894 2 C s 105 -5.028463 4 C s
109 3.159181 4 C s 10 -2.281600 1 C s
46 -1.955380 2 C pz 35 -1.861251 2 C s
177 -1.861364 10 H s 178 -1.672712 10 H s
138 -1.473200 6 H s 101 1.384498 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460140D-01
MO Center= 1.7D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.333154 2 C s 14 -12.786262 1 C s
109 -6.273646 4 C s 80 -4.145440 3 Cl s
44 -4.084393 2 C px 46 3.712802 2 C pz
105 -3.007285 4 C s 39 -2.886432 2 C s
15 -2.787861 1 C px 178 1.965504 10 H s
Vector 62 Occ=0.000000D+00 E= 4.578960D-01
MO Center= -4.4D-01, -3.3D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.524270 2 C s 14 -4.832000 1 C s
80 -4.135516 3 Cl s 109 -4.001654 4 C s
10 -3.715553 1 C s 128 -2.322326 5 H s
111 -2.192519 4 C py 177 -2.157555 10 H s
178 -2.083569 10 H s 17 1.972700 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619110D-01
MO Center= 4.0D-01, -1.9D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.094628 2 C s 46 -5.304667 2 C pz
109 5.063177 4 C s 14 -4.855126 1 C s
43 -4.126637 2 C s 45 3.337821 2 C py
178 -3.043514 10 H s 138 2.547925 6 H s
110 -2.465180 4 C px 64 2.292782 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.899885D-01
MO Center= -7.3D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.300891 2 C s 80 -5.086847 3 Cl s
105 -4.182733 4 C s 46 4.019559 2 C pz
110 3.940337 4 C px 138 -3.729726 6 H s
16 -2.912052 1 C py 178 2.636632 10 H s
148 1.869738 7 H s 158 -1.704060 8 H s
Vector 65 Occ=0.000000D+00 E= 4.991092D-01
MO Center= -4.6D-01, -9.9D-01, -7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.085165 1 C s 39 -10.890367 2 C s
6 -3.247574 1 C s 167 -2.949834 9 H s
35 2.895175 2 C s 177 2.627041 10 H s
127 -2.170379 5 H s 105 1.958764 4 C s
46 1.916516 2 C pz 27 -1.780590 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.097028D-01
MO Center= 3.4D-02, -7.8D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.609409 4 C s 39 4.354536 2 C s
80 -3.630956 3 Cl s 101 -3.058748 4 C s
109 -2.985602 4 C s 14 2.572001 1 C s
64 2.152927 3 Cl s 128 1.885779 5 H s
122 -1.785684 4 C dyy 137 -1.749797 6 H s
Vector 67 Occ=0.000000D+00 E= 5.190110D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.778341 2 C s 14 -8.069211 1 C s
39 -6.598640 2 C s 80 -2.882750 3 Cl s
13 2.804575 1 C pz 44 -2.676853 2 C px
158 2.555131 8 H s 167 2.515133 9 H s
110 2.139374 4 C px 147 2.051309 7 H s
Vector 68 Occ=0.000000D+00 E= 5.268227D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.883757 1 C s 43 -5.673056 2 C s
39 -4.109864 2 C s 148 3.120298 7 H s
147 -2.692791 7 H s 177 2.416580 10 H s
105 2.324117 4 C s 12 2.282221 1 C py
6 -2.236242 1 C s 15 1.580033 1 C px
Vector 69 Occ=0.000000D+00 E= 5.305159D-01
MO Center= 4.1D-01, -9.4D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.898215 1 C s 109 -4.734533 4 C s
105 4.271269 4 C s 10 -3.935485 1 C s
137 -3.012478 6 H s 39 2.977822 2 C s
40 -2.921886 2 C px 44 2.554798 2 C px
11 -2.317389 1 C px 15 2.117587 1 C px
Vector 70 Occ=0.000000D+00 E= 5.423038D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.559129 4 C s 80 -4.725677 3 Cl s
109 2.775816 4 C s 64 2.720527 3 Cl s
127 -2.551459 5 H s 39 -2.516097 2 C s
12 2.121516 1 C py 41 1.977109 2 C py
44 1.735744 2 C px 43 1.672993 2 C s
Vector 71 Occ=0.000000D+00 E= 5.485709D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.798475 2 C s 39 7.974503 2 C s
80 -7.029849 3 Cl s 109 -4.531711 4 C s
105 -3.705894 4 C s 11 -3.541991 1 C px
44 3.288854 2 C px 177 -3.251254 10 H s
128 -2.684492 5 H s 111 -2.561380 4 C py
Vector 72 Occ=0.000000D+00 E= 5.569267D-01
MO Center= -1.9D-01, -8.0D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.526200 2 C s 109 -9.809869 4 C s
14 -9.580324 1 C s 64 -4.738055 3 Cl s
10 -3.358881 1 C s 15 -2.644274 1 C px
45 -2.275366 2 C py 105 -2.077559 4 C s
107 -2.056495 4 C py 44 -1.962705 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650013D-01
MO Center= 2.2D-01, -6.6D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.718795 2 C s 14 -17.466447 1 C s
39 8.930806 2 C s 109 -8.644976 4 C s
10 -5.526961 1 C s 177 -5.283146 10 H s
105 -3.776403 4 C s 64 -3.476091 3 Cl s
15 -3.007910 1 C px 178 -2.637241 10 H s
Vector 74 Occ=0.000000D+00 E= 5.922711D-01
MO Center= 4.9D-01, -1.3D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.523190 1 C s 43 -7.737487 2 C s
44 5.814049 2 C px 110 -5.276310 4 C px
39 5.183689 2 C s 46 -4.604300 2 C pz
137 4.376570 6 H s 127 -4.118205 5 H s
177 -2.996506 10 H s 106 -2.907162 4 C px
Vector 75 Occ=0.000000D+00 E= 5.927590D-01
MO Center= -6.8D-01, -2.4D-01, -2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.682937 2 C s 109 -16.807814 4 C s
10 7.369610 1 C s 64 -6.920367 3 Cl s
14 6.371841 1 C s 157 -5.019500 8 H s
45 -4.063561 2 C py 167 -3.613428 9 H s
111 -2.897075 4 C py 147 -2.819939 7 H s
Vector 76 Occ=0.000000D+00 E= 6.218801D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.420379 2 C s 80 -12.603732 3 Cl s
105 -8.756405 4 C s 39 6.368308 2 C s
10 5.283498 1 C s 45 4.333917 2 C py
46 4.330055 2 C pz 157 -3.821050 8 H s
107 -3.652854 4 C py 41 -3.402148 2 C py
Vector 77 Occ=0.000000D+00 E= 6.578458D-01
MO Center= 7.6D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.652502 2 C s 109 -15.514371 4 C s
39 -11.954216 2 C s 105 9.566541 4 C s
10 -5.162315 1 C s 80 -4.803218 3 Cl s
14 4.583114 1 C s 111 -3.830774 4 C py
46 3.804067 2 C pz 110 3.769462 4 C px
Vector 78 Occ=0.000000D+00 E= 6.689942D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.671688 2 C s 39 -14.045893 2 C s
10 10.259497 1 C s 14 -9.769296 1 C s
109 -9.668339 4 C s 40 3.900804 2 C px
35 3.642215 2 C s 44 -3.113757 2 C px
105 3.044906 4 C s 11 2.748758 1 C px
Vector 79 Occ=0.000000D+00 E= 7.122443D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.432510 2 C s 39 -12.586931 2 C s
14 -11.066983 1 C s 10 7.487133 1 C s
105 4.450527 4 C s 109 -4.349217 4 C s
35 3.484043 2 C s 11 2.557507 1 C px
15 -2.483974 1 C px 40 2.091577 2 C px
Vector 80 Occ=0.000000D+00 E= 7.333585D-01
MO Center= -1.7D-01, -6.5D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.143737 2 C s 14 5.055921 1 C s
105 -3.853975 4 C s 109 3.657292 4 C s
43 -3.595685 2 C s 10 -2.347694 1 C s
106 -2.007492 4 C px 80 -1.965147 3 Cl s
147 -1.694583 7 H s 136 1.678205 6 H s
Vector 81 Occ=0.000000D+00 E= 7.681401D-01
MO Center= -4.6D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.853870 1 C s 14 -4.538816 1 C s
39 -2.958156 2 C s 105 -2.050691 4 C s
6 -1.664920 1 C s 80 1.646178 3 Cl s
109 1.524232 4 C s 46 -1.280726 2 C pz
11 1.235633 1 C px 110 -1.168563 4 C px
Vector 82 Occ=0.000000D+00 E= 7.726967D-01
MO Center= 2.0D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.806208 2 C s 39 -11.392345 2 C s
64 8.719135 3 Cl s 80 -6.434850 3 Cl s
10 4.710830 1 C s 14 -4.186264 1 C s
63 -3.266695 3 Cl s 35 3.088454 2 C s
90 -1.953746 3 Cl dxx 58 1.847096 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.296267D-01
MO Center= -6.9D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.200069 2 C s 80 -2.417280 3 Cl s
44 1.581929 2 C px 109 -1.434462 4 C s
106 1.406973 4 C px 40 -1.373760 2 C px
136 -1.300186 6 H s 128 -1.236022 5 H s
42 -1.185646 2 C pz 110 -1.071114 4 C px
Vector 84 Occ=0.000000D+00 E= 8.746809D-01
MO Center= 1.3D-01, -1.4D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.002153 4 C px 40 -2.000575 2 C px
136 -1.685859 6 H s 44 1.557186 2 C px
110 -1.475419 4 C px 108 -1.426404 4 C pz
14 1.377940 1 C s 138 1.367268 6 H s
128 -1.225145 5 H s 126 1.179861 5 H s
Vector 85 Occ=0.000000D+00 E= 9.041238D-01
MO Center= 1.8D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.535357 2 C s 109 -6.663192 4 C s
10 -4.649753 1 C s 64 3.404299 3 Cl s
105 3.379076 4 C s 39 -3.084195 2 C s
80 -2.679934 3 Cl s 42 -2.466456 2 C pz
40 -1.798147 2 C px 46 1.693574 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.358947D-01
MO Center= -4.8D-01, -3.3D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.613026 2 C pz 39 4.442209 2 C s
40 -3.677176 2 C px 105 -2.975388 4 C s
41 -2.813503 2 C py 106 2.560150 4 C px
177 2.514952 10 H s 176 2.340869 10 H s
11 -2.056425 1 C px 10 -2.006036 1 C s
Vector 87 Occ=0.000000D+00 E= 9.494879D-01
MO Center= -4.8D-01, -7.3D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.063023 2 C s 105 -4.741726 4 C s
43 -4.535718 2 C s 41 -2.795643 2 C py
14 2.685327 1 C s 109 2.509178 4 C s
10 -2.420042 1 C s 46 -2.306501 2 C pz
110 -2.166706 4 C px 64 1.850679 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.786284D-01
MO Center= -1.4D-03, -5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.471803 3 Cl s 39 5.121842 2 C s
14 3.121735 1 C s 35 -2.078545 2 C s
63 1.899767 3 Cl s 43 -1.658451 2 C s
58 -1.534348 2 C dzz 177 -1.528833 10 H s
41 1.519679 2 C py 105 1.350961 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005593D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.671054 2 C s 105 -3.717690 4 C s
39 3.485476 2 C s 109 -2.680230 4 C s
12 -2.311694 1 C py 80 -1.619184 3 Cl s
146 1.608308 7 H s 64 -1.516953 3 Cl s
101 1.424303 4 C s 16 1.288224 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025157D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.429514 1 C s 64 2.083578 3 Cl s
109 -2.053375 4 C s 10 -1.792750 1 C s
43 -1.783136 2 C s 41 1.475432 2 C py
12 -1.353140 1 C py 40 -1.310926 2 C px
128 1.306492 5 H s 105 1.181496 4 C s
Vector 91 Occ=0.000000D+00 E= 1.085836D+00
MO Center= -1.0D+00, -3.3D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.121547 2 C s 13 -3.982121 1 C pz
10 -3.665039 1 C s 42 3.681898 2 C pz
39 3.295219 2 C s 14 -2.804354 1 C s
64 -2.116812 3 Cl s 166 -1.914543 9 H s
6 1.777326 1 C s 35 -1.715974 2 C s
Vector 92 Occ=0.000000D+00 E= 1.103577D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.714364 2 C s 43 6.560777 2 C s
14 -4.710873 1 C s 105 -4.325115 4 C s
41 -3.350019 2 C py 64 -3.171252 3 Cl s
44 -2.572497 2 C px 40 2.321227 2 C px
12 2.036195 1 C py 10 -1.893611 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117318D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.369643 2 C s 109 -4.507483 4 C s
41 3.830372 2 C py 64 -3.739443 3 Cl s
10 -3.583903 1 C s 46 2.923812 2 C pz
45 -2.352615 2 C py 12 -2.211297 1 C py
13 1.916066 1 C pz 80 -1.825579 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138485D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.833775 2 C s 39 -4.387754 2 C s
14 -3.897918 1 C s 109 -3.360574 4 C s
42 -2.738752 2 C pz 41 2.512634 2 C py
35 1.935864 2 C s 12 -1.741449 1 C py
176 -1.503920 10 H s 64 1.406536 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159712D+00
MO Center= -5.9D-01, -4.8D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.848384 2 C s 10 4.727674 1 C s
105 -2.859952 4 C s 46 2.795721 2 C pz
101 2.788525 4 C s 6 -2.046814 1 C s
178 1.957528 10 H s 119 1.845856 4 C dxx
27 -1.798771 1 C dyy 177 1.748287 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192490D+00
MO Center= -3.1D-01, -8.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.493267 2 C s 105 -10.394231 4 C s
39 8.238774 2 C s 10 -5.290618 1 C s
109 -5.185476 4 C s 14 -4.581700 1 C s
107 -3.620229 4 C py 101 3.541772 4 C s
80 -3.075241 3 Cl s 124 2.624668 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203322D+00
MO Center= -6.0D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.585384 1 C s 105 -5.293371 4 C s
11 3.099639 1 C px 43 2.957160 2 C s
6 -2.770888 1 C s 40 2.769364 2 C px
29 -2.670064 1 C dzz 27 -1.828829 1 C dyy
157 -1.830007 8 H s 101 1.780667 4 C s
Vector 98 Occ=0.000000D+00 E= 1.231410D+00
MO Center= -1.2D-01, -7.0D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.392788 2 C s 10 4.340859 1 C s
40 4.017638 2 C px 109 3.777421 4 C s
105 -3.737693 4 C s 11 2.924596 1 C px
39 2.443491 2 C s 107 -2.243688 4 C py
110 -1.875934 4 C px 53 -1.789309 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260860D+00
MO Center= -8.5D-01, -5.9D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.782187 4 C s 10 -3.627997 1 C s
41 3.441419 2 C py 107 3.304603 4 C py
109 -3.057828 4 C s 14 2.900334 1 C s
80 2.559526 3 Cl s 39 -2.539356 2 C s
43 -2.475264 2 C s 44 2.338292 2 C px
Vector 100 Occ=0.000000D+00 E= 1.264632D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.001389 2 C s 109 -5.612922 4 C s
39 -5.316801 2 C s 105 3.049007 4 C s
14 -2.870215 1 C s 10 -2.475994 1 C s
58 2.482110 2 C dzz 35 2.409855 2 C s
41 1.755452 2 C py 11 -1.738623 1 C px
Vector 101 Occ=0.000000D+00 E= 1.306616D+00
MO Center= -6.9D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.123952 1 C s 39 -4.036097 2 C s
40 -2.882608 2 C px 10 -2.383401 1 C s
119 2.229376 4 C dxx 136 -2.187222 6 H s
101 1.926164 4 C s 11 1.637826 1 C px
122 1.501482 4 C dyy 107 1.333198 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327240D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.951972 2 C s 10 2.822627 1 C s
39 2.691300 2 C s 109 2.649903 4 C s
6 -2.126031 1 C s 24 -1.869722 1 C dxx
40 -1.741783 2 C px 58 -1.490690 2 C dzz
64 -1.441606 3 Cl s 29 -1.410471 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355837D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.512836 2 C s 39 -3.924337 2 C s
146 -3.119012 7 H s 101 2.910115 4 C s
119 2.768750 4 C dxx 41 2.662141 2 C py
177 -2.424523 10 H s 42 -2.205786 2 C pz
14 -2.173947 1 C s 27 2.180465 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373489D+00
MO Center= -3.6D-01, -8.2D-01, -4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.267130 2 C s 39 -6.914707 2 C s
14 -5.239099 1 C s 109 -4.793075 4 C s
40 3.786184 2 C px 35 3.101698 2 C s
80 -3.052237 3 Cl s 56 2.805193 2 C dyy
6 2.780765 1 C s 29 2.583975 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.391318D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.742852 2 C s 39 7.461156 2 C s
109 -6.195166 4 C s 177 -3.798519 10 H s
40 -2.530856 2 C px 14 -2.516957 1 C s
80 -2.524439 3 Cl s 10 -2.015567 1 C s
28 -1.814540 1 C dyz 24 -1.612450 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401135D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.675016 2 C s 43 -5.001987 2 C s
109 4.559917 4 C s 10 -4.514838 1 C s
137 -2.819885 6 H s 35 -2.634858 2 C s
105 -2.584128 4 C s 106 2.240769 4 C px
56 -2.114530 2 C dyy 136 -1.842467 6 H s
Vector 107 Occ=0.000000D+00 E= 1.416643D+00
MO Center= -6.6D-01, -9.7D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.395683 4 C s 105 4.184303 4 C s
156 2.920716 8 H s 126 2.867626 5 H s
101 -2.685973 4 C s 122 -2.543709 4 C dyy
13 -2.494245 1 C pz 166 -2.496429 9 H s
28 2.237670 1 C dyz 176 -2.215974 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432412D+00
MO Center= -2.0D-01, -8.5D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.818179 2 C s 10 -7.588340 1 C s
109 -4.831833 4 C s 6 3.525814 1 C s
29 3.332495 1 C dzz 105 3.332829 4 C s
80 -3.228047 3 Cl s 166 -3.226091 9 H s
27 2.568490 1 C dyy 24 2.370409 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452723D+00
MO Center= -5.3D-01, -9.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.895453 1 C s 6 -5.403722 1 C s
43 4.928200 2 C s 29 -4.303750 1 C dzz
39 -4.126497 2 C s 105 4.041483 4 C s
156 3.408883 8 H s 27 -3.358729 1 C dyy
24 -3.205738 1 C dxx 14 -3.117064 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497560D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.039051 2 C s 43 -8.931324 2 C s
109 8.516339 4 C s 105 -8.325759 4 C s
10 -8.165023 1 C s 14 -3.871933 1 C s
157 3.464762 8 H s 35 -3.154262 2 C s
53 -3.065359 2 C dxx 46 -2.808761 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515166D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.090149 2 C s 10 -5.125974 1 C s
26 -3.195853 1 C dxz 105 3.055770 4 C s
43 -2.656737 2 C s 55 -2.623665 2 C dxz
56 -2.597667 2 C dyy 166 1.902218 9 H s
58 -1.852195 2 C dzz 35 -1.825563 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534516D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.105321 2 C s 105 -10.474345 4 C s
14 3.640579 1 C s 43 2.989784 2 C s
10 2.928476 1 C s 54 -2.829287 2 C dxy
80 -2.818847 3 Cl s 41 -2.709566 2 C py
157 -2.676121 8 H s 11 -2.507218 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549525D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.101683 2 C s 43 -13.429573 2 C s
14 9.913094 1 C s 10 -7.519329 1 C s
35 -5.911186 2 C s 176 4.755204 10 H s
58 -4.669427 2 C dzz 6 4.476673 1 C s
56 -3.770794 2 C dyy 53 -3.334898 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.647621D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.251821 2 C s 136 5.247417 6 H s
109 -5.162740 4 C s 119 -4.565014 4 C dxx
176 -4.211146 10 H s 64 -3.874757 3 Cl s
57 -3.384894 2 C dyz 101 -3.145244 4 C s
10 -2.891801 1 C s 27 2.746986 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690338D+00
MO Center= -2.1D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.599350 1 C s 126 -4.646122 5 H s
80 -3.874310 3 Cl s 64 3.760613 3 Cl s
53 -3.461441 2 C dxx 101 3.456855 4 C s
54 3.422624 2 C dxy 6 3.391923 1 C s
123 -3.390869 4 C dyz 120 2.481506 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762413D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.057663 3 Cl s 39 -6.449148 2 C s
80 -5.524413 3 Cl s 95 -4.636208 3 Cl dzz
90 -4.597919 3 Cl dxx 93 -4.614271 3 Cl dyy
35 3.153040 2 C s 53 2.862276 2 C dxx
109 2.796529 4 C s 58 2.536652 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247999D+00
MO Center= 4.5D-01, 9.1D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.227729 4 C s 43 -1.609334 2 C s
14 -1.518596 1 C s 74 -1.442433 3 Cl px
75 1.369940 3 Cl py 71 1.286035 3 Cl px
72 -1.223862 3 Cl py 78 -0.901929 3 Cl py
77 0.876596 3 Cl px 76 -0.775377 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260141D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.469988 2 C s 39 -2.539798 2 C s
76 1.521986 3 Cl pz 74 -1.406604 3 Cl px
14 -1.384787 1 C s 73 -1.359955 3 Cl pz
71 1.242266 3 Cl px 80 -1.158069 3 Cl s
109 -1.003526 4 C s 10 0.977793 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333048D+00
MO Center= 4.9D-01, 8.7D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689616 2 C s 39 3.204813 2 C s
105 -2.119015 4 C s 14 -2.086307 1 C s
10 -1.980917 1 C s 109 -1.770681 4 C s
85 1.170336 3 Cl dxy 6 0.857078 1 C s
46 0.773716 2 C pz 86 -0.769125 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.353824D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.168294 4 C s 43 2.084214 2 C s
10 1.867660 1 C s 109 -1.633432 4 C s
14 1.379732 1 C s 80 -1.124421 3 Cl s
40 1.014887 2 C px 46 0.967041 2 C pz
107 -0.960981 4 C py 41 -0.870372 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369085D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.863980 3 Cl s 75 1.595258 3 Cl py
109 -1.533512 4 C s 42 1.519586 2 C pz
76 1.271082 3 Cl pz 39 1.192232 2 C s
72 -1.193709 3 Cl py 45 -1.122453 2 C py
73 -0.931641 3 Cl pz 46 -0.841789 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431351D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.931888 2 C s 40 -1.522869 2 C px
10 -1.200689 1 C s 101 1.205073 4 C s
126 -1.090907 5 H s 86 1.078946 3 Cl dxz
136 -1.070055 6 H s 156 1.067842 8 H s
43 0.959697 2 C s 109 -0.941227 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467199D+00
MO Center= 4.2D-01, 7.5D-01, 4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.005357 2 C s 14 2.853726 1 C s
39 2.734505 2 C s 109 1.529272 4 C s
41 -1.239680 2 C py 46 1.165423 2 C pz
177 1.021537 10 H s 105 -1.004715 4 C s
42 0.932355 2 C pz 178 0.927927 10 H s
Vector 124 Occ=0.000000D+00 E= 2.578883D+00
MO Center= -9.7D-01, -1.3D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.325013 2 C s 109 -3.316310 4 C s
146 -2.669616 7 H s 176 2.368775 10 H s
156 2.332110 8 H s 13 -1.843922 1 C pz
42 1.762687 2 C pz 14 -1.677157 1 C s
39 -1.684871 2 C s 136 -1.327567 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602020D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.457387 3 Cl s 39 -3.879834 2 C s
43 -3.534082 2 C s 90 -1.763862 3 Cl dxx
63 -1.729639 3 Cl s 94 1.514007 3 Cl dyz
41 -1.339468 2 C py 88 -1.273916 3 Cl dyz
14 1.208664 1 C s 109 1.144277 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669156D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.448331 9 H s 109 -2.993399 4 C s
64 -2.837178 3 Cl s 136 -2.592071 6 H s
14 2.549847 1 C s 13 1.361036 1 C pz
80 1.324742 3 Cl s 45 -1.312116 2 C py
44 1.242084 2 C px 41 1.184923 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694585D+00
MO Center= 1.8D-01, -1.3D+00, 2.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.773081 5 H s 109 3.484731 4 C s
136 1.781004 6 H s 64 1.619733 3 Cl s
101 -1.534203 4 C s 128 -1.424474 5 H s
125 -1.184593 5 H s 108 -1.073078 4 C pz
80 -1.065949 3 Cl s 119 -1.061721 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743492D+00
MO Center= -2.3D-01, -7.1D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.992615 1 C s 10 -2.300794 1 C s
43 -2.196439 2 C s 146 2.127809 7 H s
156 1.392919 8 H s 39 1.364961 2 C s
136 -1.216429 6 H s 12 -0.978461 1 C py
44 0.800601 2 C px 104 0.766636 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779063D+00
MO Center= 2.6D-01, -9.4D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.554102 6 H s 176 2.485013 10 H s
43 2.434493 2 C s 126 -1.987623 5 H s
106 -1.851614 4 C px 146 -1.855148 7 H s
166 1.829587 9 H s 12 1.652068 1 C py
110 1.557677 4 C px 109 -1.217903 4 C s
Vector 130 Occ=0.000000D+00 E= 2.851782D+00
MO Center= -1.0D-01, -2.5D-01, -7.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.799134 10 H s 42 2.328296 2 C pz
14 1.949032 1 C s 106 1.760163 4 C px
136 -1.747191 6 H s 40 -1.687230 2 C px
41 -1.695595 2 C py 178 -1.614480 10 H s
156 -1.606192 8 H s 46 -1.569852 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873266D+00
MO Center= -3.3D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.378478 2 C s 14 5.294109 1 C s
136 2.820626 6 H s 166 2.669192 9 H s
126 2.499388 5 H s 101 -2.475800 4 C s
156 2.355554 8 H s 109 2.304456 4 C s
122 -1.762997 4 C dyy 6 -1.726233 1 C s
Vector 132 Occ=0.000000D+00 E= 2.942810D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.864640 8 H s 10 -2.565352 1 C s
43 -1.910047 2 C s 126 -1.876736 5 H s
166 1.801306 9 H s 14 1.612370 1 C s
105 1.307403 4 C s 6 -1.079306 1 C s
123 -1.044325 4 C dyz 146 0.967677 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029740D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.711799 7 H s 43 -2.428203 2 C s
109 1.676140 4 C s 136 1.683419 6 H s
12 -1.303509 1 C py 10 -1.286803 1 C s
105 -1.092995 4 C s 25 0.856152 1 C dxy
120 0.792926 4 C dxy 39 -0.751961 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085432D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.611397 2 C s 166 -2.144251 9 H s
28 1.332994 1 C dyz 156 1.211974 8 H s
13 -1.197747 1 C pz 176 1.077292 10 H s
26 1.052420 1 C dxz 80 -0.896930 3 Cl s
22 -0.851317 1 C dyz 17 0.837755 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141894D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.888117 2 C s 109 -1.341163 4 C s
156 1.310788 8 H s 14 -1.096207 1 C s
39 -1.095117 2 C s 126 0.955959 5 H s
26 0.853197 1 C dxz 20 -0.752658 1 C dxz
146 -0.703262 7 H s 41 0.697294 2 C py
Vector 136 Occ=0.000000D+00 E= 3.211167D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.811042 2 C s 126 2.009380 5 H s
123 1.488557 4 C dyz 105 -1.363989 4 C s
156 1.243462 8 H s 39 -1.189968 2 C s
146 1.180139 7 H s 6 -1.094309 1 C s
117 -1.042427 4 C dyz 121 0.961341 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.241072D+00
MO Center= 1.8D-01, -5.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.044727 2 C s 43 -2.859420 2 C s
35 -2.400567 2 C s 64 -1.906594 3 Cl s
53 -1.742889 2 C dxx 41 1.582734 2 C py
57 1.541907 2 C dyz 109 1.543365 4 C s
42 1.514411 2 C pz 101 1.492567 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253000D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.769408 1 C s 43 -2.264065 2 C s
40 1.746960 2 C px 120 -1.621547 4 C dxy
146 -1.535277 7 H s 109 1.362781 4 C s
106 -1.238709 4 C px 114 1.126981 4 C dxy
176 -1.015075 10 H s 166 -0.984822 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317229D+00
MO Center= -2.1D-01, -8.5D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.274475 2 C s 126 2.550572 5 H s
105 -1.655913 4 C s 42 1.516410 2 C pz
10 -1.289229 1 C s 156 -1.283640 8 H s
166 -1.278219 9 H s 136 1.254933 6 H s
43 1.217082 2 C s 176 1.197377 10 H s
Vector 140 Occ=0.000000D+00 E= 3.322423D+00
MO Center= -3.8D-01, -8.5D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.945947 1 C s 105 -3.540543 4 C s
109 2.765179 4 C s 11 2.747239 1 C px
40 2.516034 2 C px 43 -2.138343 2 C s
6 -1.783684 1 C s 101 1.775759 4 C s
39 -1.588854 2 C s 29 -1.535846 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.390886D+00
MO Center= 3.0D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.522095 8 H s 13 1.436378 1 C pz
105 1.355651 4 C s 42 -1.201639 2 C pz
9 1.065406 1 C pz 6 0.993392 1 C s
10 -0.967763 1 C s 146 -0.899804 7 H s
104 -0.890140 4 C pz 80 -0.846214 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404019D+00
MO Center= -5.9D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.826994 2 C s 109 -2.610795 4 C s
176 -2.222955 10 H s 42 -1.910080 2 C pz
136 -1.726354 6 H s 41 1.667834 2 C py
10 -1.558644 1 C s 11 -1.556694 1 C px
35 1.541433 2 C s 53 1.535779 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.414455D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.101737 2 C s 10 -2.642367 1 C s
40 -2.654009 2 C px 11 -2.034690 1 C px
105 -2.008821 4 C s 14 1.695843 1 C s
101 1.686001 4 C s 126 -1.455950 5 H s
24 -1.345666 1 C dxx 53 1.203279 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434848D+00
MO Center= -7.0D-01, -4.8D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.755264 2 C s 156 2.457682 8 H s
9 -2.171190 1 C pz 10 2.129407 1 C s
39 -1.746152 2 C s 57 1.719753 2 C dyz
11 1.485476 1 C px 40 1.332932 2 C px
13 -1.311962 1 C pz 166 -1.311219 9 H s
Vector 145 Occ=0.000000D+00 E= 3.452980D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.185624 2 C py 109 -1.879231 4 C s
43 1.563095 2 C s 12 -1.486867 1 C py
105 1.466964 4 C s 25 -1.448431 1 C dxy
26 -1.408042 1 C dxz 136 -1.168313 6 H s
39 -1.077444 2 C s 19 1.058701 1 C dxy
Vector 146 Occ=0.000000D+00 E= 3.477474D+00
MO Center= -3.7D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.195515 2 C s 109 3.674050 4 C s
43 -3.484983 2 C s 105 -3.006024 4 C s
176 2.888612 10 H s 42 2.368587 2 C pz
41 -2.094092 2 C py 58 -1.841085 2 C dzz
106 1.660973 4 C px 38 1.646310 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542445D+00
MO Center= -3.4D-01, -4.4D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.236228 2 C dxy 25 1.926149 1 C dxy
105 1.835720 4 C s 146 1.782243 7 H s
156 -1.696681 8 H s 39 -1.651843 2 C s
55 -1.535422 2 C dxz 107 1.480145 4 C py
8 -1.409831 1 C py 109 -1.231910 4 C s
Vector 148 Occ=0.000000D+00 E= 3.552929D+00
MO Center= -2.7D-01, -4.1D-01, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.226511 2 C s 176 -2.915892 10 H s
14 -2.833967 1 C s 6 2.816716 1 C s
40 2.458364 2 C px 166 -2.384729 9 H s
156 -2.263101 8 H s 105 -2.250073 4 C s
56 2.034850 2 C dyy 29 1.925647 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.568839D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.490054 2 C s 105 -2.857060 4 C s
39 2.758949 2 C s 166 2.569673 9 H s
28 -2.436573 1 C dyz 57 2.354081 2 C dyz
9 2.261412 1 C pz 156 -2.165714 8 H s
176 2.093084 10 H s 13 2.061406 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585017D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.924032 7 H s 166 -2.424705 9 H s
8 -2.351974 1 C py 55 2.246905 2 C dxz
12 -1.756443 1 C py 28 1.757722 1 C dyz
126 -1.703424 5 H s 39 1.324960 2 C s
25 1.275875 1 C dxy 26 1.176048 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615587D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.009291 2 C s 14 -3.573180 1 C s
136 -2.664532 6 H s 101 2.642201 4 C s
109 -2.583773 4 C s 119 2.335590 4 C dxx
176 -2.212542 10 H s 126 -1.910452 5 H s
58 1.884767 2 C dzz 54 1.791547 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694516D+00
MO Center= -6.7D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.098549 2 C dxy 120 2.001105 4 C dxy
136 1.886702 6 H s 102 -1.819898 4 C px
123 -1.689612 4 C dyz 126 -1.656585 5 H s
146 -1.662364 7 H s 119 -1.388418 4 C dxx
122 1.052888 4 C dyy 176 -0.977295 10 H s
Vector 153 Occ=0.000000D+00 E= 3.742664D+00
MO Center= -1.1D+00, -7.2D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.758880 2 C s 136 1.742177 6 H s
102 -1.584004 4 C px 120 1.386737 4 C dxy
123 -1.268117 4 C dyz 109 1.240562 4 C s
119 -1.090760 4 C dxx 146 -1.008360 7 H s
126 -0.987450 5 H s 105 -0.829362 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847056D+00
MO Center= -3.6D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.406815 2 C s 25 -0.832029 1 C dxy
39 0.759168 2 C s 176 -0.723408 10 H s
109 -0.692636 4 C s 136 0.609709 6 H s
102 -0.605522 4 C px 129 0.571129 5 H px
106 0.544245 4 C px 132 -0.543399 5 H px
Vector 155 Occ=0.000000D+00 E= 3.876000D+00
MO Center= -7.6D-01, -6.5D-01, -7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.519766 1 C s 109 -1.526188 4 C s
39 -1.363969 2 C s 105 1.318966 4 C s
11 -1.253390 1 C px 57 1.223437 2 C dyz
136 -1.148556 6 H s 157 -1.144810 8 H s
110 1.091335 4 C px 46 1.061771 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.893631D+00
MO Center= 6.1D-01, -1.8D+00, 4.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.571718 2 C s 39 1.371336 2 C s
109 -1.269155 4 C s 80 -1.122037 3 Cl s
10 -1.048279 1 C s 64 -0.820984 3 Cl s
141 0.731874 6 H pz 11 -0.675192 1 C px
144 -0.654231 6 H pz 108 0.637920 4 C pz
Vector 157 Occ=0.000000D+00 E= 3.901530D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.256508 2 C s 14 -1.497186 1 C s
39 -1.093983 2 C s 44 -0.930047 2 C px
121 -0.850575 4 C dxz 80 -0.740985 3 Cl s
141 -0.724626 6 H pz 46 0.653244 2 C pz
144 0.638193 6 H pz 115 0.601641 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941478D+00
MO Center= -1.1D+00, -2.9D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.067500 6 H s 42 1.004501 2 C pz
109 -0.973335 4 C s 46 0.848651 2 C pz
176 0.839971 10 H s 177 0.813607 10 H s
119 -0.796906 4 C dxx 40 -0.786692 2 C px
64 -0.783746 3 Cl s 39 0.710166 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961649D+00
MO Center= -9.6D-01, -5.3D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.305093 1 C s 43 -1.983223 2 C s
11 -1.122183 1 C px 39 -1.118193 2 C s
126 -1.071158 5 H s 44 0.971802 2 C px
64 0.955910 3 Cl s 105 0.958987 4 C s
6 0.919191 1 C s 147 -0.891471 7 H s
Vector 160 Occ=0.000000D+00 E= 4.006215D+00
MO Center= -3.5D-01, 8.2D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.898872 2 C s 41 1.276225 2 C py
40 1.243574 2 C px 14 -1.157720 1 C s
166 0.835354 9 H s 10 0.694282 1 C s
64 -0.695603 3 Cl s 119 0.685318 4 C dxx
136 -0.668147 6 H s 120 -0.653892 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.012841D+00
MO Center= -4.2D-01, -8.9D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.665424 2 C s 105 -1.822120 4 C s
43 -1.632670 2 C s 14 1.287756 1 C s
107 -1.074115 4 C py 101 0.901931 4 C s
35 -0.882537 2 C s 13 0.825884 1 C pz
109 0.784958 4 C s 122 0.720818 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044965D+00
MO Center= -1.2D+00, -3.7D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.816460 4 C s 39 -1.494183 2 C s
42 -0.972747 2 C pz 12 0.945416 1 C py
28 0.830009 1 C dyz 107 0.830626 4 C py
106 -0.779898 4 C px 54 -0.706777 2 C dxy
160 0.691703 8 H py 163 -0.692077 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054561D+00
MO Center= -4.0D-01, -6.6D-02, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.165807 4 C s 41 1.842873 2 C py
10 -1.496108 1 C s 40 -1.182008 2 C px
43 -0.979223 2 C s 182 0.851138 10 H px
107 0.838435 4 C py 39 -0.825969 2 C s
179 -0.775826 10 H px 42 -0.708040 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.085643D+00
MO Center= -6.0D-01, -1.2D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.996144 2 C s 105 -2.362780 4 C s
10 -1.561838 1 C s 107 -1.426798 4 C py
12 1.156633 1 C py 106 1.040733 4 C px
35 -0.889683 2 C s 41 -0.884390 2 C py
40 -0.668543 2 C px 101 0.665880 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185835D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.307215 2 C s 105 -2.316217 4 C s
10 -1.946492 1 C s 11 -1.445061 1 C px
126 1.161767 5 H s 40 1.140200 2 C px
121 1.105538 4 C dxz 103 0.842938 4 C py
55 -0.781950 2 C dxz 172 0.698228 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213729D+00
MO Center= -6.4D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.512562 2 C s 39 2.719691 2 C s
64 -2.412940 3 Cl s 105 -2.235743 4 C s
136 2.218749 6 H s 109 -2.131544 4 C s
119 -1.446907 4 C dxx 14 1.325963 1 C s
126 1.301283 5 H s 121 1.229371 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494674D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.099862 2 C s 80 -2.499122 3 Cl s
14 2.333887 1 C s 109 -1.934902 4 C s
177 -1.282532 10 H s 126 -1.126113 5 H s
105 1.106907 4 C s 6 1.079126 1 C s
136 -1.082327 6 H s 157 -0.910545 8 H s
Vector 168 Occ=0.000000D+00 E= 4.507225D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.273585 3 Cl s 63 6.720393 3 Cl s
90 -4.356650 3 Cl dxx 93 -4.307575 3 Cl dyy
95 -4.287600 3 Cl dzz 62 -3.730450 3 Cl s
109 3.555730 4 C s 89 -3.185917 3 Cl dzz
80 -3.161375 3 Cl s 84 -3.175785 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 4.752838D+00
MO Center= -1.5D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.344208 2 C s 36 -1.500203 2 C px
7 -1.257709 1 C px 80 -1.201090 3 Cl s
64 1.184652 3 Cl s 40 -1.064572 2 C px
103 0.978223 4 C py 6 -0.936806 1 C s
14 -0.925432 1 C s 24 -0.903674 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892734D+00
MO Center= 2.3D-01, -1.3D+00, -3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.736955 2 C s 14 -1.679888 1 C s
109 -1.234317 4 C s 103 -1.080769 4 C py
127 0.958076 5 H s 37 -0.914972 2 C py
114 0.835982 4 C dxy 80 -0.823367 3 Cl s
104 0.802891 4 C pz 56 0.781761 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923511D+00
MO Center= 5.2D-01, -9.6D-01, -5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.086949 2 C s 14 -1.102927 1 C s
110 -1.075286 4 C px 102 1.043448 4 C px
137 1.046708 6 H s 177 -1.022481 10 H s
46 -0.987627 2 C pz 37 -0.886068 2 C py
178 -0.868889 10 H s 139 0.843379 6 H px
Vector 172 Occ=0.000000D+00 E= 4.970228D+00
MO Center= -1.6D+00, -5.3D-01, -8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.426520 4 C s 166 -1.154264 9 H s
22 1.126201 1 C dyz 9 -1.109724 1 C pz
64 1.106232 3 Cl s 126 0.993196 5 H s
8 -0.925077 1 C py 55 -0.852309 2 C dxz
176 -0.810765 10 H s 167 0.720271 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989963D+00
MO Center= -1.5D+00, -1.4D-01, -4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.527601 2 C s 109 -2.143676 4 C s
8 1.161745 1 C py 54 1.081261 2 C dxy
146 -1.078827 7 H s 9 -0.937096 1 C pz
150 0.822096 7 H py 39 -0.795139 2 C s
55 -0.780521 2 C dxz 156 0.743999 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615529D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.736397 2 C s 101 5.306930 4 C s
43 -4.180042 2 C s 35 3.865267 2 C s
105 3.420711 4 C s 116 -2.349620 4 C dyy
113 -2.336298 4 C dxx 118 -2.336514 4 C dzz
50 -2.225073 2 C dyy 47 -2.198763 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694657D+00
MO Center= -1.4D+00, -3.1D-01, -6.0D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.626062 1 C s 6 6.268357 1 C s
18 -3.033343 1 C dxx 21 -3.034288 1 C dyy
23 -3.039654 1 C dzz 39 2.516884 2 C s
27 -2.456550 1 C dyy 24 -2.390318 1 C dxx
29 -2.373087 1 C dzz 43 -2.039063 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749336D+00
MO Center= 1.0D-01, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.927029 2 C s 105 -5.513187 4 C s
101 -4.099979 4 C s 35 3.836297 2 C s
10 -3.419945 1 C s 52 -2.161904 2 C dzz
109 2.147590 4 C s 50 -2.130577 2 C dyy
47 -2.117766 2 C dxx 58 -2.114759 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418414D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.060667 3 Cl s 63 4.922851 3 Cl s
61 -3.140309 3 Cl s 84 -2.625948 3 Cl dxx
87 -2.628990 3 Cl dyy 89 -2.628271 3 Cl dzz
90 -2.041491 3 Cl dxx 93 -2.027796 3 Cl dyy
95 -2.029315 3 Cl dzz 109 1.529282 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582368D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.650412 3 Cl pz 67 2.628888 3 Cl pz
69 -2.199536 3 Cl py 66 -2.181517 3 Cl py
73 -1.889278 3 Cl pz 43 1.693205 2 C s
72 1.565661 3 Cl py 109 -1.066157 4 C s
76 1.027937 3 Cl pz 75 -0.852126 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584533D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.229455 3 Cl px 65 3.203690 3 Cl px
71 -2.303384 3 Cl px 74 1.257124 3 Cl px
69 -1.104440 3 Cl py 66 -1.095719 3 Cl py
72 0.788855 3 Cl py 77 -0.599168 3 Cl px
70 -0.558456 3 Cl pz 67 -0.554082 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.682562D+01
MO Center= 5.4D-01, 1.0D+00, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496208 3 Cl py 69 2.493302 3 Cl py
67 2.209333 3 Cl pz 70 2.206582 3 Cl pz
39 1.941224 2 C s 72 -1.924910 3 Cl py
73 -1.705975 3 Cl pz 43 -1.367105 2 C s
75 1.351709 3 Cl py 65 1.234510 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445570D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.966258 4 C s 101 5.594375 4 C s
39 5.419727 2 C s 97 -3.962072 4 C s
43 -3.873322 2 C s 116 -2.422287 4 C dyy
118 -2.413254 4 C dzz 14 2.383660 1 C s
113 -2.390624 4 C dxx 96 2.241541 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482888D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.679288 1 C s 6 5.465870 1 C s
2 -4.173341 1 C s 39 3.259111 2 C s
105 -3.186926 4 C s 24 -2.594101 1 C dxx
18 -2.562204 1 C dxx 21 -2.537075 1 C dyy
23 -2.548400 1 C dzz 27 -2.537666 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524185D+01
MO Center= -1.3D-01, -4.8D-01, -5.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.462642 2 C s 10 -5.163446 1 C s
105 -4.947548 4 C s 35 4.086250 2 C s
43 -3.951730 2 C s 31 -3.915195 2 C s
58 -3.037826 2 C dzz 53 -2.915792 2 C dxx
56 -2.897976 2 C dyy 109 2.896398 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979278 3 Cl s 61 -1.767050 3 Cl s
59 -1.555154 3 Cl s 64 1.133629 3 Cl s
63 1.098735 3 Cl s 62 0.780922 3 Cl s
84 -0.620451 3 Cl dxx 87 -0.620983 3 Cl dyy
89 -0.620854 3 Cl dzz 90 -0.452737 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.961 0.968 0.972 0.967 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.835 0.626 0.883 0.921 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.878 0.886 0.993 0.987 0.992 0.986 0.993 0.993 0.974 0.959
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.980 0.978 0.968 0.870 0.908 0.993 0.993 0.975
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.941 0.826 0.863 0.709 0.690 0.850 0.581 0.861 0.849 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.654 0.736 0.945 0.983 0.991 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.998 0.990 0.996 0.996 0.986 0.985 0.986 0.965 0.973
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.839 0.843
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.968 0.978
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.980 0.979 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.954 0.917 0.855 0.952 0.940
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.957 0.777 0.757 0.723 0.757
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.926 0.978 0.964 0.967 0.996 0.994 0.972 0.967 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.921 0.848 0.916 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.998 0.998 0.999 0.948 0.948 0.988 0.989 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10244279 y = 0.13609261 z = 0.09839641
moments of inertia (a.u.)
------------------
385.787719539418 -42.977629819348 -91.145208718351
-42.977629819348 315.257678606316 -114.834416041871
-91.145208718351 -114.834416041871 478.254613201170
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.323935 -0.710615 0.333123 0.053558
1 0 1 0 -0.641216 0.804019 -1.350717 -0.094519
1 0 0 1 -0.558016 -0.185256 -0.410172 0.037412
2 2 0 0 -23.884297 -76.160755 -74.179267 126.455725
2 1 1 0 -0.713186 -8.576584 -10.665106 18.528504
2 1 0 1 -0.435724 -24.979726 -24.781661 49.325663
2 0 2 0 -24.899586 -94.174951 -84.219891 153.495256
2 0 1 1 -0.923224 -30.105298 -27.541275 56.723348
2 0 0 2 -24.509989 -45.869945 -43.613139 64.973095
Line search:
step= 1.00 grad=-6.0D-04 hess= 3.0D-04 energy= -577.770168 mode=accept
new step= 1.00 predicted energy= -577.770168
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53620345 -0.27666564 -0.61615186
2 C 6.0000 -0.02064140 -0.29468850 -0.58925580
3 Cl 17.0000 0.55226243 1.02205344 0.69091181
4 C 6.0000 0.59875400 -1.55063414 -0.19434341
5 H 1.0000 0.09045786 -2.21342696 0.50570014
6 H 1.0000 1.63926289 -1.75530146 -0.43941240
7 H 1.0000 -1.91633853 0.72760023 -0.83603340
8 H 1.0000 -1.94815278 -0.60418327 0.34686020
9 H 1.0000 -1.89159462 -0.96411800 -1.39822928
10 H 1.0000 0.41479056 0.11643357 -1.50608198
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.2364064642
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0535578487 -0.0945185768 0.0374121360
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 343.8
Time prior to 1st pass: 343.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701676591 -7.32D+02 5.49D-07 6.05D-10 361.6
5.67D-07 5.94D-10
d= 0,ls=0.0,diis 2 -577.7701676584 6.62D-10 3.21D-07 1.24D-09 379.4
3.21D-07 1.19D-09
Total DFT energy = -577.770167658408
One electron energy = -1099.015207057774
Coulomb energy = 413.333700753397
Exchange-Corr. energy = -46.325067818230
Nuclear repulsion energy = 154.236406464200
Numeric. integr. density = 40.999988445692
Total iterative time = 35.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006722D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958941D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093083 2 C s 43 -0.037136 2 C s
35 0.026438 2 C s 53 -0.026215 2 C dxx
56 -0.025607 2 C dyy 58 -0.025192 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919326D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451084 4 C s
105 0.068595 4 C s 101 0.037235 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894675D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451068 1 C s
10 0.070595 1 C s 6 0.035383 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164627D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612432 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991764D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.913487 3 Cl py 67 0.773573 3 Cl pz
65 0.290301 3 Cl px 69 0.246442 3 Cl py
70 0.208697 3 Cl pz 68 0.078322 3 Cl px
72 0.040590 3 Cl py 73 0.034368 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980449D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.760029 3 Cl py 65 0.748224 3 Cl px
67 0.616720 3 Cl pz 69 -0.204973 3 Cl py
68 0.201792 3 Cl px 70 0.166327 3 Cl pz
72 -0.033473 3 Cl py 71 0.032943 3 Cl px
73 0.027153 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979766D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934723 3 Cl px 67 -0.734042 3 Cl pz
66 0.324572 3 Cl py 68 0.252086 3 Cl px
70 -0.197963 3 Cl pz 69 0.087535 3 Cl py
71 0.041126 3 Cl px 73 -0.032306 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.807700D-01
MO Center= 1.1D-01, 4.3D-02, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437151 3 Cl s 35 0.322194 2 C s
62 -0.242709 3 Cl s 101 0.181422 4 C s
64 0.156208 3 Cl s 6 0.153306 1 C s
61 -0.134352 3 Cl s 31 -0.110035 2 C s
30 -0.074744 2 C s 80 0.068351 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929864D-01
MO Center= 8.4D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558941 3 Cl s 62 -0.308371 3 Cl s
64 0.228533 3 Cl s 6 -0.201516 1 C s
101 -0.200764 4 C s 35 -0.171587 2 C s
61 -0.170022 3 Cl s 43 0.110644 2 C s
109 -0.088739 4 C s 60 0.082918 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.387488D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341637 4 C s 6 0.336955 1 C s
2 -0.120082 1 C s 97 0.116801 4 C s
10 0.113510 1 C s 105 -0.107642 4 C s
36 -0.103425 2 C px 1 -0.081480 1 C s
146 0.080970 7 H s 96 0.078934 4 C s
Vector 12 Occ=1.000000D+00 E=-5.323058D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328564 2 C s 101 -0.218558 4 C s
6 -0.161597 1 C s 63 -0.158607 3 Cl s
176 0.133963 10 H s 175 0.107478 10 H s
126 -0.105990 5 H s 31 -0.102601 2 C s
64 -0.102428 3 Cl s 103 0.094737 4 C py
Vector 13 Occ=1.000000D+00 E=-4.410699D-01
MO Center= 4.2D-02, -7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182264 4 C px 136 0.160549 6 H s
38 -0.149293 2 C pz 43 0.148814 2 C s
98 0.129132 4 C px 176 0.116501 10 H s
135 0.114426 6 H s 34 -0.102613 2 C pz
146 0.101616 7 H s 9 -0.098659 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079791D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170187 1 C py 37 0.165884 2 C py
166 -0.158220 9 H s 64 -0.145542 3 Cl s
76 -0.144286 3 Cl pz 75 -0.137213 3 Cl py
4 0.119487 1 C py 63 -0.116151 3 Cl s
74 -0.111993 3 Cl px 9 0.108138 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973795D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186385 4 C py 126 -0.162171 5 H s
36 0.158436 2 C px 7 -0.141067 1 C px
156 0.140721 8 H s 99 0.127824 4 C py
125 -0.117733 5 H s 75 -0.116219 3 Cl py
38 0.109704 2 C pz 9 0.108354 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.492695D-01
MO Center= -3.2D-01, -5.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170737 2 C px 7 0.164225 1 C px
75 0.143754 3 Cl py 9 0.136687 1 C pz
102 0.132350 4 C px 136 0.129973 6 H s
40 -0.121892 2 C px 104 -0.120642 4 C pz
76 0.117967 3 Cl pz 32 -0.114550 2 C px
Vector 17 Occ=1.000000D+00 E=-3.397369D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195500 1 C py 146 0.176025 7 H s
76 0.157944 3 Cl pz 156 -0.149341 8 H s
37 -0.145654 2 C py 4 0.140196 1 C py
12 0.136062 1 C py 43 -0.126766 2 C s
145 0.124405 7 H s 103 0.120861 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318192D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213067 3 Cl py 9 0.150535 1 C pz
166 -0.148754 9 H s 66 -0.135888 3 Cl py
38 -0.132603 2 C pz 102 -0.130444 4 C px
156 0.124507 8 H s 78 0.108266 3 Cl py
176 0.108325 10 H s 5 0.107652 1 C pz
Vector 19 Occ=1.000000D+00 E=-2.633970D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.353035 3 Cl px 76 0.286327 3 Cl pz
75 -0.271349 3 Cl py 77 0.228286 3 Cl px
65 -0.218821 3 Cl px 78 -0.183592 3 Cl py
79 0.181006 3 Cl pz 67 -0.178488 3 Cl pz
66 0.166859 3 Cl py 71 0.163448 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.559345D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.399359 3 Cl px 76 -0.334023 3 Cl pz
77 0.264596 3 Cl px 65 -0.247053 3 Cl px
79 -0.222480 3 Cl pz 67 0.206529 3 Cl pz
71 0.184833 3 Cl px 75 0.161156 3 Cl py
73 -0.154479 3 Cl pz 176 -0.115062 10 H s
Vector 21 Occ=1.000000D+00 E=-2.010408D-01
MO Center= 5.3D-01, -9.3D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302649 4 C pz 108 0.301221 4 C pz
75 0.292949 3 Cl py 43 0.266184 2 C s
78 0.209797 3 Cl py 80 -0.195906 3 Cl s
107 0.193021 4 C py 100 0.191771 4 C pz
103 0.191840 4 C py 66 -0.179431 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.188031D-02
MO Center= 2.2D-01, 2.1D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.125284 2 C s 80 -1.484474 3 Cl s
45 0.703185 2 C py 46 0.588147 2 C pz
178 -0.521754 10 H s 39 0.450466 2 C s
83 0.444051 3 Cl pz 82 0.392515 3 Cl py
44 0.375413 2 C px 41 0.337440 2 C py
Vector 23 Occ=0.000000D+00 E=-1.955934D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.485424 1 C s 168 -1.123209 9 H s
109 1.055368 4 C s 178 -1.016810 10 H s
128 -0.736873 5 H s 138 -0.735917 6 H s
44 0.713026 2 C px 43 -0.707424 2 C s
46 -0.651460 2 C pz 148 -0.549910 7 H s
Vector 24 Occ=0.000000D+00 E= 2.539079D-03
MO Center= -4.2D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.479055 10 H s 43 2.316537 2 C s
14 -1.788131 1 C s 128 1.583404 5 H s
158 1.136645 8 H s 46 -0.945583 2 C pz
109 -0.704018 4 C s 177 -0.558130 10 H s
45 0.546884 2 C py 39 0.318492 2 C s
Vector 25 Occ=0.000000D+00 E= 4.408841D-03
MO Center= -6.8D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.260563 1 C s 109 -1.985697 4 C s
138 1.975414 6 H s 43 -1.402054 2 C s
148 -1.310368 7 H s 158 -0.926546 8 H s
128 0.920102 5 H s 168 -0.742927 9 H s
110 -0.626578 4 C px 44 0.485314 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235943D-02
MO Center= -1.1D+00, -1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.945147 9 H s 148 -2.138617 7 H s
158 -1.073012 8 H s 16 1.028040 1 C py
109 0.936860 4 C s 43 -0.909766 2 C s
14 -0.883803 1 C s 44 -0.883522 2 C px
80 0.761979 3 Cl s 17 0.670496 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295023D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.153357 2 C s 14 -4.514326 1 C s
109 -3.821882 4 C s 138 3.388216 6 H s
178 -2.867195 10 H s 128 -2.503906 5 H s
148 1.575222 7 H s 112 1.472878 4 C pz
46 -1.426406 2 C pz 15 -1.401455 1 C px
Vector 28 Occ=0.000000D+00 E= 4.219219D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612334 2 C s 128 3.560415 5 H s
148 3.365077 7 H s 158 -3.363115 8 H s
109 -3.236398 4 C s 138 -3.057795 6 H s
110 2.612846 4 C px 16 -1.754027 1 C py
44 -1.306118 2 C px 46 1.160575 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.261874D-02
MO Center= 8.4D-02, 9.7D-02, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.081250 2 C s 109 -6.942435 4 C s
14 -5.118707 1 C s 168 -3.723155 9 H s
178 3.043068 10 H s 46 2.583953 2 C pz
158 2.490894 8 H s 17 -2.260773 1 C pz
45 -2.048733 2 C py 15 -1.937230 1 C px
Vector 30 Occ=0.000000D+00 E= 6.554684D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.122650 2 C s 14 -7.640607 1 C s
109 -4.334208 4 C s 44 -3.841097 2 C px
15 -2.908152 1 C px 178 2.358058 10 H s
80 -2.114490 3 Cl s 46 2.061096 2 C pz
128 2.055556 5 H s 110 2.011622 4 C px
Vector 31 Occ=0.000000D+00 E= 6.739028D-02
MO Center= -3.7D-01, -8.3D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.276201 2 C s 109 -6.855261 4 C s
14 -6.716961 1 C s 45 -4.227155 2 C py
158 2.370295 8 H s 16 2.204569 1 C py
111 -2.120138 4 C py 44 -1.781168 2 C px
178 1.768867 10 H s 110 1.589018 4 C px
Vector 32 Occ=0.000000D+00 E= 8.131675D-02
MO Center= -3.7D-03, 2.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.717643 2 C s 14 -8.687488 1 C s
109 -6.857880 4 C s 15 -2.957873 1 C px
46 2.822233 2 C pz 178 2.793983 10 H s
138 -2.429618 6 H s 110 2.237804 4 C px
111 -2.206147 4 C py 45 -2.166773 2 C py
Vector 33 Occ=0.000000D+00 E= 8.742017D-02
MO Center= 3.5D-03, -4.2D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.863596 4 C s 45 4.221765 2 C py
44 -4.173797 2 C px 14 -3.802611 1 C s
43 -2.543695 2 C s 128 -1.927535 5 H s
105 1.443762 4 C s 158 1.361150 8 H s
16 -1.294190 1 C py 138 1.156697 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033769D-01
MO Center= -1.9D-01, -1.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.610590 4 C s 43 -9.280312 2 C s
14 -6.089085 1 C s 46 -6.102673 2 C pz
44 -4.921236 2 C px 45 4.784587 2 C py
80 4.324171 3 Cl s 111 3.565545 4 C py
15 -3.420013 1 C px 158 -2.883613 8 H s
Vector 35 Occ=0.000000D+00 E= 1.050070D-01
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.376452 1 C s 109 -5.998561 4 C s
44 5.642813 2 C px 111 -3.753419 4 C py
112 3.070471 4 C pz 128 -2.751491 5 H s
15 2.428736 1 C px 46 -2.412986 2 C pz
45 -2.251977 2 C py 80 2.088375 3 Cl s
Vector 36 Occ=0.000000D+00 E= 1.077769D-01
MO Center= -6.0D-01, -2.4D-02, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.342008 1 C s 43 -9.408762 2 C s
45 -4.575561 2 C py 80 4.161205 3 Cl s
168 -2.357956 9 H s 83 -1.693200 3 Cl pz
178 1.680128 10 H s 138 -1.570155 6 H s
15 1.483162 1 C px 16 1.292058 1 C py
Vector 37 Occ=0.000000D+00 E= 1.106885D-01
MO Center= 4.6D-01, 3.3D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.146292 2 C s 80 -7.029167 3 Cl s
109 -4.714979 4 C s 46 3.853670 2 C pz
138 -2.769194 6 H s 105 -2.648155 4 C s
82 2.229612 3 Cl py 17 -2.100462 1 C pz
83 2.102810 3 Cl pz 110 1.935986 4 C px
Vector 38 Occ=0.000000D+00 E= 1.150172D-01
MO Center= 4.7D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.571741 4 C s 43 -9.112154 2 C s
14 -8.495483 1 C s 44 -7.227289 2 C px
111 5.068898 4 C py 46 -2.884984 2 C pz
80 2.787707 3 Cl s 16 -2.721333 1 C py
15 -2.470872 1 C px 138 -2.076886 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235301D-01
MO Center= -9.4D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.845485 1 C s 43 -10.849720 2 C s
128 -5.744037 5 H s 109 5.358941 4 C s
178 4.123106 10 H s 44 3.888807 2 C px
111 -2.514487 4 C py 110 -1.847205 4 C px
158 -1.840698 8 H s 112 1.616036 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273070D-01
MO Center= -3.6D-01, -1.0D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.824185 1 C s 138 4.754402 6 H s
158 -4.476944 8 H s 148 -3.296518 7 H s
110 -3.171112 4 C px 15 -3.047918 1 C px
128 2.835799 5 H s 109 -2.706073 4 C s
111 2.162969 4 C py 105 1.557579 4 C s
Vector 41 Occ=0.000000D+00 E= 1.365594D-01
MO Center= 3.6D-02, -5.2D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.007632 1 C s 109 -12.452334 4 C s
44 9.133798 2 C px 15 5.484697 1 C px
46 -5.325168 2 C pz 178 -4.550458 10 H s
111 -3.768303 4 C py 148 3.644476 7 H s
112 3.445739 4 C pz 43 -3.297690 2 C s
Vector 42 Occ=0.000000D+00 E= 1.397980D-01
MO Center= -4.3D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.495076 2 C s 14 -20.310622 1 C s
138 6.936310 6 H s 128 -6.493652 5 H s
15 -5.575813 1 C px 110 -5.174034 4 C px
178 -4.445430 10 H s 109 -3.695613 4 C s
112 3.677661 4 C pz 158 2.077821 8 H s
Vector 43 Occ=0.000000D+00 E= 1.468474D-01
MO Center= -1.5D+00, -3.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.314833 4 C s 43 -8.938158 2 C s
168 6.745952 9 H s 110 -6.307509 4 C px
148 -5.984728 7 H s 46 -5.901295 2 C pz
16 5.174899 1 C py 138 5.167253 6 H s
128 -4.085770 5 H s 178 -3.617211 10 H s
Vector 44 Occ=0.000000D+00 E= 1.529690D-01
MO Center= -1.4D+00, -3.6D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.514659 2 C s 109 -18.121820 4 C s
14 -17.024108 1 C s 158 -7.155147 8 H s
80 -6.483481 3 Cl s 44 -5.097308 2 C px
17 5.065126 1 C pz 168 4.654025 9 H s
148 4.506965 7 H s 110 4.045626 4 C px
Vector 45 Occ=0.000000D+00 E= 1.637163D-01
MO Center= -6.3D-01, -3.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.826243 2 C s 109 -14.475107 4 C s
14 -9.863043 1 C s 45 -5.052724 2 C py
46 4.747306 2 C pz 178 4.272123 10 H s
111 -3.434958 4 C py 158 2.574932 8 H s
128 -2.258203 5 H s 138 2.056350 6 H s
Vector 46 Occ=0.000000D+00 E= 1.783277D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.758871 1 C s 43 -12.421681 2 C s
44 10.122818 2 C px 109 -6.582308 4 C s
45 -5.538654 2 C py 15 4.815833 1 C px
80 3.491920 3 Cl s 112 3.312258 4 C pz
128 -3.178450 5 H s 127 -2.931105 5 H s
Vector 47 Occ=0.000000D+00 E= 1.913692D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.446247 2 C s 109 -21.175092 4 C s
14 -18.402240 1 C s 110 8.524887 4 C px
46 7.273195 2 C pz 44 -5.741527 2 C px
45 -5.291913 2 C py 138 -5.291883 6 H s
80 -5.209162 3 Cl s 15 -4.601732 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151140D-01
MO Center= 3.4D-01, -4.1D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.006447 4 C s 80 -18.213840 3 Cl s
45 9.954198 2 C py 43 -6.360187 2 C s
46 4.800508 2 C pz 82 4.112431 3 Cl py
111 4.061505 4 C py 168 3.955605 9 H s
83 3.800854 3 Cl pz 64 3.502122 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.325209D-01
MO Center= 1.8D-01, -6.4D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.587212 2 C s 109 -12.305386 4 C s
44 7.575138 2 C px 80 -6.383817 3 Cl s
111 -5.282068 4 C py 128 -4.562520 5 H s
112 4.164812 4 C pz 16 3.423571 1 C py
45 -3.390880 2 C py 110 -2.930372 4 C px
Vector 50 Occ=0.000000D+00 E= 2.502502D-01
MO Center= -5.6D-01, -4.0D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.252059 2 C s 14 -23.693674 1 C s
109 -10.988775 4 C s 10 -7.878412 1 C s
39 7.175489 2 C s 178 -5.753266 10 H s
177 -3.887228 10 H s 148 3.638461 7 H s
105 -3.303228 4 C s 147 3.230453 7 H s
Vector 51 Occ=0.000000D+00 E= 2.536101D-01
MO Center= -3.0D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.482266 4 C s 110 -9.673349 4 C px
14 -8.675599 1 C s 46 -6.976483 2 C pz
138 6.261292 6 H s 43 -5.332068 2 C s
45 4.790487 2 C py 15 -4.497835 1 C px
137 3.669859 6 H s 178 -3.646921 10 H s
Vector 52 Occ=0.000000D+00 E= 2.939586D-01
MO Center= -6.3D-01, -2.5D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.877596 2 C s 109 -19.282599 4 C s
80 -17.315660 3 Cl s 46 6.939687 2 C pz
14 5.777348 1 C s 157 -5.016599 8 H s
177 -4.854045 10 H s 111 -4.163278 4 C py
110 3.632118 4 C px 167 -3.459611 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537395D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.011030 2 C s 10 5.839115 1 C s
105 -5.417502 4 C s 14 4.702965 1 C s
44 3.283897 2 C px 109 2.903087 4 C s
110 -2.769070 4 C px 80 2.302736 3 Cl s
167 -2.258620 9 H s 46 -2.015324 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.595167D-01
MO Center= 3.6D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.610544 2 C s 80 -5.620509 3 Cl s
105 -5.275008 4 C s 46 3.759801 2 C pz
109 -3.543996 4 C s 14 -2.792892 1 C s
44 -2.522415 2 C px 10 -2.461257 1 C s
82 2.343123 3 Cl py 101 1.884953 4 C s
Vector 55 Occ=0.000000D+00 E= 3.827841D-01
MO Center= 4.7D-01, 8.9D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.150955 2 C s 109 -5.720157 4 C s
39 -5.562653 2 C s 14 -4.351170 1 C s
64 3.663113 3 Cl s 46 -3.182493 2 C pz
178 -3.172918 10 H s 105 2.758886 4 C s
44 2.255170 2 C px 138 2.184436 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938745D-01
MO Center= -3.3D-01, -3.8D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.238536 4 C s 43 -15.585844 2 C s
45 4.243350 2 C py 110 -3.706284 4 C px
10 3.600342 1 C s 46 -3.607430 2 C pz
157 2.841980 8 H s 158 2.666606 8 H s
17 -2.533095 1 C pz 128 -2.427702 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973883D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.799424 1 C s 43 4.832806 2 C s
128 4.519302 5 H s 80 -4.135738 3 Cl s
110 4.105032 4 C px 39 -3.726506 2 C s
138 -3.564282 6 H s 112 -3.455064 4 C pz
147 -3.222402 7 H s 44 -3.190530 2 C px
Vector 58 Occ=0.000000D+00 E= 4.132161D-01
MO Center= 7.6D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.341117 1 C s 43 -7.753099 2 C s
109 6.062975 4 C s 39 4.917339 2 C s
10 -4.187500 1 C s 46 -3.100003 2 C pz
105 -2.637422 4 C s 44 2.482733 2 C px
64 -2.110345 3 Cl s 178 -2.117810 10 H s
Vector 59 Occ=0.000000D+00 E= 4.269346D-01
MO Center= -3.3D-01, 7.9D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.879810 4 C s 14 8.430374 1 C s
10 -5.313290 1 C s 44 4.568052 2 C px
105 2.556264 4 C s 15 2.077322 1 C px
45 -1.837140 2 C py 64 1.737429 3 Cl s
40 -1.677378 2 C px 16 1.622671 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354479D-01
MO Center= 3.8D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.442830 4 C s 39 6.233212 2 C s
43 4.257526 2 C s 14 -2.888372 1 C s
109 2.835554 4 C s 10 -1.944184 1 C s
177 -1.917842 10 H s 101 1.817726 4 C s
80 -1.747149 3 Cl s 178 -1.742263 10 H s
Vector 61 Occ=0.000000D+00 E= 4.430390D-01
MO Center= 4.4D-01, 1.5D-02, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.213270 1 C s 43 -12.926754 2 C s
44 4.713499 2 C px 109 4.152007 4 C s
15 2.862282 1 C px 46 -2.852007 2 C pz
39 2.729475 2 C s 80 2.471353 3 Cl s
105 2.383623 4 C s 178 -2.000457 10 H s
Vector 62 Occ=0.000000D+00 E= 4.477822D-01
MO Center= -1.7D-01, -5.9D-01, -4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.022539 2 C s 109 -8.102210 4 C s
80 -6.445528 3 Cl s 39 -5.131245 2 C s
46 4.036300 2 C pz 14 -3.948936 1 C s
111 -3.369745 4 C py 45 -2.828165 2 C py
128 -1.983548 5 H s 127 -1.941766 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560782D-01
MO Center= 4.2D-02, 4.1D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.633934 1 C s 46 5.142154 2 C pz
109 -4.894202 4 C s 39 -4.679914 2 C s
178 3.763182 10 H s 43 -3.400637 2 C s
45 -3.101052 2 C py 105 2.840418 4 C s
177 2.774366 10 H s 10 2.649090 1 C s
Vector 64 Occ=0.000000D+00 E= 4.754906D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.419607 1 C s 105 -4.086825 4 C s
46 4.006976 2 C pz 39 -3.907660 2 C s
43 3.358619 2 C s 138 -3.309536 6 H s
80 -3.099671 3 Cl s 109 2.618173 4 C s
110 2.526923 4 C px 178 2.055676 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922410D-01
MO Center= -4.6D-01, -2.8D-01, -3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.418275 2 C s 43 7.945959 2 C s
10 -6.939173 1 C s 105 -3.521298 4 C s
80 -3.045489 3 Cl s 16 -3.022992 1 C py
110 2.744778 4 C px 35 -2.481472 2 C s
109 -2.448682 4 C s 177 -2.407761 10 H s
Vector 66 Occ=0.000000D+00 E= 4.982778D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.438267 4 C s 43 5.708135 2 C s
80 -5.186814 3 Cl s 10 4.894343 1 C s
109 -3.413778 4 C s 64 2.793089 3 Cl s
101 -2.260178 4 C s 110 2.092107 4 C px
168 2.060851 9 H s 127 -2.044732 5 H s
Vector 67 Occ=0.000000D+00 E= 5.122887D-01
MO Center= 4.8D-01, -8.8D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.332634 1 C s 43 -10.134896 2 C s
39 8.303773 2 C s 105 4.172141 4 C s
10 -3.799957 1 C s 44 2.446326 2 C px
35 -2.177238 2 C s 106 2.110942 4 C px
137 -2.058727 6 H s 15 1.850914 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166724D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.668237 2 C s 10 -6.059243 1 C s
14 -4.502960 1 C s 105 3.111434 4 C s
13 2.766167 1 C pz 80 -2.697579 3 Cl s
167 2.484401 9 H s 147 2.302128 7 H s
158 2.234302 8 H s 168 -2.094215 9 H s
Vector 69 Occ=0.000000D+00 E= 5.251812D-01
MO Center= -9.3D-01, 6.3D-02, -7.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.623122 2 C s 10 -4.572567 1 C s
105 -3.883477 4 C s 39 3.497158 2 C s
148 -3.399302 7 H s 14 -3.337488 1 C s
177 -2.612951 10 H s 147 2.350510 7 H s
15 -2.262990 1 C px 12 -2.074448 1 C py
Vector 70 Occ=0.000000D+00 E= 5.339693D-01
MO Center= 2.1D-01, -4.6D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.939076 2 C s 80 -5.321163 3 Cl s
44 3.040744 2 C px 109 -3.024940 4 C s
105 2.434692 4 C s 137 -2.308086 6 H s
14 2.051271 1 C s 46 2.036996 2 C pz
10 -1.989856 1 C s 39 1.932604 2 C s
Vector 71 Occ=0.000000D+00 E= 5.414680D-01
MO Center= -9.9D-01, -3.6D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.542383 2 C s 109 -7.547800 4 C s
39 5.276798 2 C s 105 -4.782916 4 C s
110 3.058928 4 C px 11 -2.836858 1 C px
64 -2.656624 3 Cl s 167 -2.656827 9 H s
12 -2.599802 1 C py 46 2.478323 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.469546D-01
MO Center= -8.8D-01, -2.5D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.510209 2 C s 14 -6.697883 1 C s
109 -6.623499 4 C s 80 5.579269 3 Cl s
64 -4.992998 3 Cl s 10 -4.930737 1 C s
39 -3.590821 2 C s 44 -3.555522 2 C px
15 -3.395774 1 C px 128 2.988515 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567767D-01
MO Center= -2.0D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.044880 2 C s 14 -17.986479 1 C s
39 11.458520 2 C s 109 -10.880137 4 C s
10 -6.173964 1 C s 177 -5.872053 10 H s
105 -4.399749 4 C s 80 -4.073789 3 Cl s
64 -3.798877 3 Cl s 178 -2.718028 10 H s
Vector 74 Occ=0.000000D+00 E= 5.837986D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.580106 2 C s 39 5.525743 2 C s
110 -5.542162 4 C px 14 5.434778 1 C s
44 5.145177 2 C px 46 -4.879549 2 C pz
137 4.733751 6 H s 127 -4.260176 5 H s
177 -3.330800 10 H s 106 -3.238709 4 C px
Vector 75 Occ=0.000000D+00 E= 5.889926D-01
MO Center= -7.0D-01, -2.0D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.018275 2 C s 109 -16.327552 4 C s
10 7.585692 1 C s 14 6.896978 1 C s
64 -6.843056 3 Cl s 157 -4.945140 8 H s
45 -4.098729 2 C py 167 -3.531573 9 H s
111 -2.980628 4 C py 147 -2.775038 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147123D-01
MO Center= -1.3D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.487038 2 C s 80 -11.826380 3 Cl s
105 -8.881294 4 C s 39 7.550792 2 C s
10 5.891353 1 C s 45 4.394741 2 C py
107 -3.988741 4 C py 46 3.870180 2 C pz
157 -3.796308 8 H s 41 -3.583213 2 C py
Vector 77 Occ=0.000000D+00 E= 6.499608D-01
MO Center= 2.2D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.882887 2 C s 109 -14.922825 4 C s
39 -11.187831 2 C s 105 8.053557 4 C s
80 -5.902842 3 Cl s 14 5.203179 1 C s
10 -4.289985 1 C s 46 4.141514 2 C pz
111 -3.765156 4 C py 110 3.720602 4 C px
Vector 78 Occ=0.000000D+00 E= 6.644612D-01
MO Center= -4.9D-01, -5.0D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.281446 2 C s 39 -14.296501 2 C s
14 -10.864711 1 C s 10 10.585873 1 C s
109 -9.917316 4 C s 40 4.115501 2 C px
35 3.739180 2 C s 44 -3.425004 2 C px
11 2.850749 1 C px 105 2.811286 4 C s
Vector 79 Occ=0.000000D+00 E= 7.093705D-01
MO Center= -2.1D-01, 1.5D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.412245 2 C s 39 -12.462334 2 C s
14 -11.090873 1 C s 10 7.016969 1 C s
105 4.756893 4 C s 109 -4.594535 4 C s
35 3.457657 2 C s 11 2.460201 1 C px
15 -2.423321 1 C px 58 2.030609 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.285915D-01
MO Center= -1.6D-01, -6.2D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.045014 1 C s 39 4.057821 2 C s
105 -3.771769 4 C s 109 3.576815 4 C s
43 -2.447915 2 C s 106 -2.128672 4 C px
80 -2.113312 3 Cl s 136 1.744959 6 H s
12 1.732961 1 C py 147 -1.720751 7 H s
Vector 81 Occ=0.000000D+00 E= 7.545478D-01
MO Center= -3.2D-01, -2.5D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.665171 1 C s 10 5.433855 1 C s
39 -3.475168 2 C s 6 -1.863374 1 C s
80 1.689039 3 Cl s 105 -1.652568 4 C s
110 -1.512234 4 C px 11 1.447980 1 C px
46 -1.359027 2 C pz 138 1.225317 6 H s
Vector 82 Occ=0.000000D+00 E= 7.674218D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.047240 2 C s 39 -11.422138 2 C s
64 8.756912 3 Cl s 80 -6.628901 3 Cl s
10 5.075896 1 C s 14 -4.411072 1 C s
63 -3.276519 3 Cl s 35 3.097083 2 C s
90 -1.966684 3 Cl dxx 105 -1.928315 4 C s
Vector 83 Occ=0.000000D+00 E= 8.220285D-01
MO Center= -7.6D-01, -5.5D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.676360 2 C s 80 -2.664120 3 Cl s
109 -1.948020 4 C s 44 1.655247 2 C px
40 -1.536486 2 C px 106 1.402032 4 C px
136 -1.345616 6 H s 42 -1.233805 2 C pz
14 1.213373 1 C s 64 1.157057 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.676333D-01
MO Center= 6.6D-02, -1.4D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.933357 4 C px 40 -1.984834 2 C px
136 -1.619520 6 H s 39 1.475838 2 C s
44 1.466343 2 C px 110 -1.469124 4 C px
14 1.445746 1 C s 108 -1.404964 4 C pz
138 1.326431 6 H s 126 1.201166 5 H s
Vector 85 Occ=0.000000D+00 E= 8.895569D-01
MO Center= 2.0D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.549212 2 C s 109 -7.075522 4 C s
10 -4.871814 1 C s 105 4.322988 4 C s
39 -3.663067 2 C s 64 3.441562 3 Cl s
80 -2.529572 3 Cl s 42 -2.487024 2 C pz
40 -1.895487 2 C px 46 1.597104 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.320642D-01
MO Center= -4.8D-01, -4.0D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.016709 2 C s 42 4.413482 2 C pz
40 -3.466012 2 C px 105 -3.175658 4 C s
41 -3.051253 2 C py 10 -2.481646 1 C s
106 2.375606 4 C px 176 2.335264 10 H s
177 2.270792 10 H s 11 -2.068621 1 C px
Vector 87 Occ=0.000000D+00 E= 9.445470D-01
MO Center= -4.4D-01, -7.1D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.325646 2 C s 43 -4.331946 2 C s
105 -3.872784 4 C s 14 2.868833 1 C s
109 2.457033 4 C s 46 -2.372027 2 C pz
10 -2.312736 1 C s 41 -2.165216 2 C py
110 -2.056505 4 C px 64 1.912319 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.706231D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.976295 3 Cl s 39 5.475203 2 C s
14 2.819033 1 C s 63 2.120075 3 Cl s
35 -2.067569 2 C s 41 1.590673 2 C py
177 -1.573968 10 H s 58 -1.436381 2 C dzz
78 1.336978 3 Cl py 107 1.270994 4 C py
Vector 89 Occ=0.000000D+00 E= 9.991652D-01
MO Center= -6.0D-01, -5.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.359969 2 C s 105 -5.137473 4 C s
39 3.856051 2 C s 109 -2.143491 4 C s
12 -1.827864 1 C py 80 -1.823113 3 Cl s
14 -1.655771 1 C s 101 1.599572 4 C s
64 -1.424439 3 Cl s 46 1.382753 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.015994D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.654551 1 C s 109 -2.454656 4 C s
10 -1.935785 1 C s 12 -1.875236 1 C py
41 1.731706 2 C py 64 1.564307 3 Cl s
40 -1.548604 2 C px 146 1.534591 7 H s
43 -1.340169 2 C s 128 1.150179 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079328D+00
MO Center= -9.4D-01, -3.9D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.166812 1 C pz 42 -4.132149 2 C pz
39 -3.522998 2 C s 10 3.334894 1 C s
43 -2.575247 2 C s 14 2.223934 1 C s
64 2.086880 3 Cl s 35 1.873193 2 C s
166 1.843709 9 H s 17 -1.788687 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100526D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.794153 2 C s 39 6.211813 2 C s
14 -5.185632 1 C s 105 -4.260088 4 C s
41 -3.237694 2 C py 64 -2.842318 3 Cl s
44 -2.700772 2 C px 40 2.342513 2 C px
107 -1.917189 4 C py 12 1.875275 1 C py
Vector 93 Occ=0.000000D+00 E= 1.113102D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.970136 2 C s 109 -4.529594 4 C s
10 -4.070567 1 C s 64 -3.921488 3 Cl s
41 3.560026 2 C py 46 3.127585 2 C pz
45 -2.354549 2 C py 105 -2.227425 4 C s
101 2.100570 4 C s 119 2.073673 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123747D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.840130 2 C s 39 -4.861353 2 C s
14 -3.487525 1 C s 109 -3.454782 4 C s
41 3.081713 2 C py 42 -2.409958 2 C pz
12 -2.223634 1 C py 35 1.730214 2 C s
45 -1.548858 2 C py 121 -1.366040 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.151076D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.357972 4 C s 10 -3.833910 1 C s
101 -3.589397 4 C s 46 -2.583993 2 C pz
119 -2.408838 4 C dxx 124 -2.413648 4 C dzz
6 1.865703 1 C s 43 -1.744355 2 C s
39 1.687729 2 C s 122 -1.634878 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182462D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.423143 2 C s 105 -10.856571 4 C s
39 9.759836 2 C s 14 -5.035103 1 C s
10 -4.934209 1 C s 107 -4.133151 4 C py
109 -3.587311 4 C s 101 3.059810 4 C s
80 -2.844502 3 Cl s 64 -2.496461 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194638D+00
MO Center= -5.9D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.621985 1 C s 105 -5.062231 4 C s
11 3.108979 1 C px 6 -2.770911 1 C s
40 2.722421 2 C px 29 -2.657275 1 C dzz
43 2.359174 2 C s 27 -1.860941 1 C dyy
157 -1.848006 8 H s 101 1.689770 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225616D+00
MO Center= -1.1D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.198885 2 C s 10 -4.883302 1 C s
109 -4.702366 4 C s 40 -4.248581 2 C px
11 -3.049160 1 C px 105 2.830554 4 C s
39 -2.235437 2 C s 107 2.055948 4 C py
110 1.999206 4 C px 53 1.848508 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255274D+00
MO Center= -8.1D-01, -5.6D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.132374 4 C s 109 -6.085671 4 C s
39 -4.545795 2 C s 41 3.913073 2 C py
10 -3.852583 1 C s 43 2.899399 2 C s
106 -2.630408 4 C px 45 -2.395538 2 C py
107 2.363540 4 C py 64 -1.928803 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257315D+00
MO Center= -6.1D-01, -6.9D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.201201 2 C s 14 -4.091653 1 C s
109 -3.123911 4 C s 39 -2.983047 2 C s
35 2.580641 2 C s 58 2.320421 2 C dzz
44 -2.099407 2 C px 80 -2.106637 3 Cl s
40 1.918070 2 C px 105 -1.811791 4 C s
Vector 101 Occ=0.000000D+00 E= 1.302778D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.189202 2 C s 14 3.973080 1 C s
40 -2.615548 2 C px 119 2.357586 4 C dxx
10 -2.188950 1 C s 136 -2.187271 6 H s
101 2.019797 4 C s 11 1.753507 1 C px
122 1.584710 4 C dyy 27 1.307464 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320302D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.675946 2 C s 109 2.265921 4 C s
43 -2.128245 2 C s 40 -2.075347 2 C px
6 -1.642464 1 C s 24 -1.597405 1 C dxx
58 -1.549203 2 C dzz 10 1.468601 1 C s
64 -1.368810 3 Cl s 25 1.144427 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350610D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.244649 2 C s 39 -4.418916 2 C s
146 -3.093489 7 H s 101 2.803516 4 C s
119 2.805461 4 C dxx 41 2.619507 2 C py
177 -2.503927 10 H s 14 -2.468716 1 C s
27 2.310206 1 C dyy 42 -2.268938 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369563D+00
MO Center= -3.2D-01, -8.3D-01, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.038124 2 C s 39 -7.110016 2 C s
109 -5.087028 4 C s 14 -4.984263 1 C s
40 3.788465 2 C px 35 3.152424 2 C s
80 -2.898578 3 Cl s 56 2.877425 2 C dyy
6 2.779516 1 C s 29 2.659513 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.389148D+00
MO Center= -4.1D-01, -1.2D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.873168 2 C s 39 7.766092 2 C s
109 -6.343218 4 C s 177 -3.762767 10 H s
80 -2.638906 3 Cl s 40 -2.544097 2 C px
10 -2.527021 1 C s 14 -2.473735 1 C s
28 -1.738539 1 C dyz 111 -1.532836 4 C py
Vector 106 Occ=0.000000D+00 E= 1.395699D+00
MO Center= 3.0D-01, -1.3D+00, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.375044 2 C s 10 -4.701316 1 C s
43 -4.260639 2 C s 109 4.078574 4 C s
137 -2.906092 6 H s 35 -2.206584 2 C s
106 2.189375 4 C px 146 -2.141270 7 H s
136 -1.968874 6 H s 56 -1.865242 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412816D+00
MO Center= -7.8D-01, -9.1D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.642130 4 C s 105 4.532215 4 C s
156 3.015571 8 H s 126 2.618883 5 H s
13 -2.599156 1 C pz 101 -2.605295 4 C s
166 -2.608322 9 H s 122 -2.559110 4 C dyy
43 2.426360 2 C s 28 2.350767 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425822D+00
MO Center= 2.7D-02, -1.2D+00, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.260881 2 C s 10 -5.443550 1 C s
109 -5.020652 4 C s 105 4.686148 4 C s
80 -3.439796 3 Cl s 39 -2.703464 2 C s
6 2.489091 1 C s 166 -2.428122 9 H s
29 2.398497 1 C dzz 127 -2.191289 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445827D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.399772 1 C s 6 -5.940986 1 C s
29 -4.961741 1 C dzz 39 -4.286236 2 C s
105 3.898687 4 C s 27 -3.677813 1 C dyy
24 -3.611339 1 C dxx 156 3.298337 8 H s
43 3.078248 2 C s 166 3.078121 9 H s
Vector 110 Occ=0.000000D+00 E= 1.491342D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.979417 2 C s 105 -8.800110 4 C s
109 7.950863 4 C s 43 -6.806920 2 C s
10 -6.188209 1 C s 14 -4.050114 1 C s
157 3.174784 8 H s 53 -2.675975 2 C dxx
35 -2.506149 2 C s 110 -2.503552 4 C px
Vector 111 Occ=0.000000D+00 E= 1.508671D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.201443 2 C s 10 -7.411564 1 C s
43 -5.790757 2 C s 56 -3.226191 2 C dyy
35 -2.841151 2 C s 26 -2.807747 1 C dxz
58 -2.651372 2 C dzz 109 2.163945 4 C s
55 -2.144293 2 C dxz 53 -2.108458 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.530209D+00
MO Center= -9.7D-01, -3.1D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.127667 2 C s 105 -8.758921 4 C s
43 5.900636 2 C s 10 4.561407 1 C s
80 -3.180428 3 Cl s 157 -2.847366 8 H s
54 -2.632596 2 C dxy 177 -2.583601 10 H s
41 -2.324988 2 C py 14 2.289903 1 C s
Vector 113 Occ=0.000000D+00 E= 1.545321D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.595325 2 C s 43 -12.941305 2 C s
14 10.324796 1 C s 10 -6.827769 1 C s
35 -6.110764 2 C s 58 -4.850118 2 C dzz
6 4.723740 1 C s 176 4.652667 10 H s
56 -3.825357 2 C dyy 53 -3.513720 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642498D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.455089 2 C s 109 -5.260503 4 C s
136 5.271518 6 H s 119 -4.599293 4 C dxx
176 -4.251052 10 H s 64 -3.954057 3 Cl s
57 -3.391632 2 C dyz 101 -3.263132 4 C s
10 -2.773604 1 C s 27 2.683872 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.685798D+00
MO Center= -4.7D-02, -4.8D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.624687 1 C s 126 -4.630339 5 H s
80 -3.854522 3 Cl s 64 3.558921 3 Cl s
6 3.491477 1 C s 53 -3.504638 2 C dxx
54 3.474330 2 C dxy 101 3.475396 4 C s
123 -3.401060 4 C dyz 39 2.675910 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758229D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.076351 3 Cl s 39 -6.419983 2 C s
80 -5.555530 3 Cl s 95 -4.639564 3 Cl dzz
90 -4.600302 3 Cl dxx 93 -4.621164 3 Cl dyy
35 3.153399 2 C s 53 2.852348 2 C dxx
109 2.772670 4 C s 58 2.532126 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243608D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.270010 4 C s 43 -1.787806 2 C s
14 -1.430187 1 C s 75 1.425994 3 Cl py
74 -1.400391 3 Cl px 72 -1.265274 3 Cl py
71 1.252748 3 Cl px 78 -0.924988 3 Cl py
77 0.857234 3 Cl px 76 -0.743049 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258141D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.455597 2 C s 39 -2.557671 2 C s
76 1.511573 3 Cl pz 74 -1.424681 3 Cl px
14 -1.400539 1 C s 73 -1.351023 3 Cl pz
71 1.257988 3 Cl px 80 -1.157602 3 Cl s
10 0.988105 1 C s 109 -0.982240 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329834D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.712383 2 C s 39 3.183073 2 C s
14 -2.124638 1 C s 105 -2.126579 4 C s
10 -1.981750 1 C s 109 -1.672496 4 C s
85 1.176093 3 Cl dxy 6 0.860470 1 C s
46 0.820788 2 C pz 91 -0.751021 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.350722D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.121724 4 C s 43 2.090313 2 C s
10 1.863875 1 C s 109 -1.675001 4 C s
14 1.353476 1 C s 80 -1.064412 3 Cl s
40 1.013919 2 C px 107 -0.957474 4 C py
46 0.914091 2 C pz 86 -0.838347 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362373D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.811281 3 Cl s 109 -1.634399 4 C s
75 1.527679 3 Cl py 42 1.484515 2 C pz
39 1.385754 2 C s 76 1.268700 3 Cl pz
45 -1.153304 2 C py 72 -1.135702 3 Cl py
73 -0.931081 3 Cl pz 46 -0.785993 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423383D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.702072 2 C s 40 -1.495811 2 C px
101 1.188048 4 C s 10 -1.142903 1 C s
86 1.106681 3 Cl dxz 126 -1.111225 5 H s
136 -1.058400 6 H s 156 1.031141 8 H s
43 0.960489 2 C s 92 -0.922961 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.460327D+00
MO Center= 4.1D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.913076 1 C s 43 -2.895293 2 C s
39 2.834540 2 C s 109 1.452658 4 C s
41 -1.217701 2 C py 46 1.197938 2 C pz
105 -1.076584 4 C s 177 1.012867 10 H s
42 0.958231 2 C pz 178 0.941397 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575280D+00
MO Center= -9.2D-01, -1.3D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.361344 2 C s 109 -3.412263 4 C s
146 -2.645326 7 H s 176 2.310790 10 H s
156 2.292875 8 H s 13 -1.798736 1 C pz
42 1.781600 2 C pz 14 -1.689858 1 C s
39 -1.538611 2 C s 64 -1.400602 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596489D+00
MO Center= 2.6D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.400369 3 Cl s 39 -3.922209 2 C s
43 -3.367214 2 C s 90 -1.748816 3 Cl dxx
63 -1.702191 3 Cl s 94 1.515156 3 Cl dyz
41 -1.360184 2 C py 88 -1.265682 3 Cl dyz
93 -1.121696 3 Cl dyy 14 1.115096 1 C s
Vector 126 Occ=0.000000D+00 E= 2.660422D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.120327 9 H s 14 2.616856 1 C s
109 -2.603723 4 C s 136 -2.494499 6 H s
64 -2.400749 3 Cl s 44 1.361321 2 C px
45 -1.185628 2 C py 13 1.143992 1 C pz
41 1.067526 2 C py 126 1.014721 5 H s
Vector 127 Occ=0.000000D+00 E= 2.675823D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.528158 4 C s 126 3.044779 5 H s
64 2.473966 3 Cl s 136 1.725045 6 H s
80 -1.390691 3 Cl s 101 -1.242661 4 C s
166 -1.155135 9 H s 128 -1.134409 5 H s
108 -1.032501 4 C pz 45 1.024129 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707203D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.415941 1 C s 126 1.960717 5 H s
146 -1.249106 7 H s 101 -1.232961 4 C s
39 -1.197606 2 C s 176 -1.194192 10 H s
104 -1.115869 4 C pz 14 -1.077713 1 C s
156 -1.035549 8 H s 119 -0.908348 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.771491D+00
MO Center= 4.9D-02, -7.7D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.462965 2 C s 136 2.715302 6 H s
146 -2.502536 7 H s 126 -2.277384 5 H s
176 2.133066 10 H s 106 -2.009907 4 C px
14 -1.923543 1 C s 12 1.806911 1 C py
110 1.668046 4 C px 109 -1.529654 4 C s
Vector 130 Occ=0.000000D+00 E= 2.841066D+00
MO Center= -2.3D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.264595 10 H s 14 3.823149 1 C s
43 -3.017456 2 C s 42 2.135986 2 C pz
146 1.860841 7 H s 40 -1.733303 2 C px
44 1.610314 2 C px 41 -1.516431 2 C py
166 1.514182 9 H s 46 -1.502718 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861070D+00
MO Center= -3.5D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.682905 1 C s 43 -4.700313 2 C s
136 3.204867 6 H s 156 2.877317 8 H s
176 -2.632149 10 H s 166 2.576418 9 H s
101 -2.512005 4 C s 126 2.149057 5 H s
35 1.724237 2 C s 109 1.728125 4 C s
Vector 132 Occ=0.000000D+00 E= 2.936625D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.803320 8 H s 10 -2.430696 1 C s
126 -2.019065 5 H s 43 -1.734364 2 C s
166 1.651637 9 H s 105 1.400691 4 C s
14 1.375416 1 C s 123 -1.054020 4 C dyz
6 -0.984644 1 C s 164 -0.894634 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021160D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.734486 7 H s 43 2.500560 2 C s
109 -1.984487 4 C s 136 -1.869086 6 H s
105 1.452061 4 C s 12 1.331224 1 C py
10 1.034234 1 C s 126 -0.898699 5 H s
25 -0.806972 1 C dxy 16 -0.751377 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082517D+00
MO Center= -1.0D+00, -4.8D-01, -6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.438216 2 C s 166 -2.038485 9 H s
28 1.305628 1 C dyz 156 1.226376 8 H s
13 -1.191852 1 C pz 176 1.187458 10 H s
26 0.997863 1 C dxz 42 0.970208 2 C pz
80 -0.881113 3 Cl s 22 -0.838730 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135612D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.703366 2 C s 109 -1.438747 4 C s
39 -1.197452 2 C s 14 -1.188856 1 C s
156 1.137140 8 H s 146 -0.959181 7 H s
26 0.865159 1 C dxz 41 0.807873 2 C py
20 -0.747111 1 C dxz 27 0.669654 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180849D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.264769 2 C s 105 -2.274682 4 C s
126 2.166817 5 H s 123 1.478869 4 C dyz
156 1.217070 8 H s 121 1.077990 4 C dxz
166 1.075832 9 H s 117 -1.066827 4 C dyz
6 -1.060606 1 C s 146 0.948518 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214373D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.383166 1 C s 39 -2.724468 2 C s
176 -1.717576 10 H s 35 1.642231 2 C s
42 -1.561385 2 C pz 53 1.474954 2 C dxx
40 1.277966 2 C px 166 -1.118156 9 H s
123 1.074090 4 C dyz 64 1.014621 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.230228D+00
MO Center= 1.0D-01, -5.9D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.905493 2 C s 109 -2.317678 4 C s
39 -2.209518 2 C s 35 1.846113 2 C s
156 1.636126 8 H s 64 1.626713 3 Cl s
41 -1.569776 2 C py 40 -1.561735 2 C px
57 -1.450224 2 C dyz 146 1.406359 7 H s
Vector 139 Occ=0.000000D+00 E= 3.295287D+00
MO Center= 5.4D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.923631 4 C s 10 -3.394247 1 C s
109 -1.551324 4 C s 137 1.268435 6 H s
39 -1.229816 2 C s 11 -1.123426 1 C px
41 1.117080 2 C py 107 1.100862 4 C py
106 -1.085175 4 C px 42 -1.067477 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314755D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.701271 1 C s 39 -3.168105 2 C s
126 -2.658811 5 H s 11 2.577309 1 C px
43 -2.356529 2 C s 40 2.267485 2 C px
6 -1.976893 1 C s 101 1.878898 4 C s
109 1.873257 4 C s 27 -1.716953 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.352062D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.188968 8 H s 39 -1.009013 2 C s
35 0.943615 2 C s 13 -0.887256 1 C pz
6 -0.856019 1 C s 109 -0.785746 4 C s
53 0.781324 2 C dxx 117 0.779771 4 C dyz
104 0.769606 4 C pz 146 0.768401 7 H s
Vector 142 Occ=0.000000D+00 E= 3.399202D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.910160 2 C s 109 -2.505592 4 C s
176 -2.206941 10 H s 42 -2.094635 2 C pz
136 -1.767771 6 H s 10 -1.741578 1 C s
41 1.714715 2 C py 11 -1.506874 1 C px
35 1.482904 2 C s 102 1.347315 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407147D+00
MO Center= -1.9D-01, -6.5D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.330003 2 C s 10 -2.715298 1 C s
40 -2.550282 2 C px 105 -2.146964 4 C s
11 -2.126509 1 C px 101 1.746226 4 C s
126 -1.638363 5 H s 24 -1.450449 1 C dxx
14 1.430726 1 C s 53 1.341459 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429684D+00
MO Center= -9.1D-01, -3.5D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.652962 2 C s 156 2.550194 8 H s
10 2.488807 1 C s 9 -2.227508 1 C pz
39 -1.981004 2 C s 11 1.754258 1 C px
57 1.682686 2 C dyz 40 1.640338 2 C px
13 -1.486442 1 C pz 166 -1.378343 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450810D+00
MO Center= -1.2D+00, -4.1D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.138762 2 C py 109 -1.914934 4 C s
12 -1.548192 1 C py 26 -1.480971 1 C dxz
25 -1.380890 1 C dxy 43 1.353314 2 C s
105 1.353614 4 C s 136 -1.140127 6 H s
146 1.127260 7 H s 45 -1.064309 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473770D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.252110 2 C s 109 3.629816 4 C s
43 -3.319086 2 C s 105 -2.986611 4 C s
176 2.842601 10 H s 42 2.440383 2 C pz
41 -2.172894 2 C py 58 -1.782101 2 C dzz
106 1.645669 4 C px 38 1.621455 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.538830D+00
MO Center= -2.9D-01, -4.7D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.447492 2 C dxy 105 2.175063 4 C s
25 1.957287 1 C dxy 39 -1.937323 2 C s
146 1.910022 7 H s 107 1.830392 4 C py
43 -1.530275 2 C s 55 -1.399173 2 C dxz
14 1.261466 1 C s 40 -1.232358 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550505D+00
MO Center= -3.2D-01, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.727226 2 C s 156 -2.881728 8 H s
14 -2.818383 1 C s 6 2.735354 1 C s
176 -2.728685 10 H s 40 2.323118 2 C px
166 -2.171538 9 H s 29 2.090075 1 C dzz
56 1.952030 2 C dyy 105 -1.943594 4 C s
Vector 149 Occ=0.000000D+00 E= 3.565288D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.217328 2 C s 166 2.634029 9 H s
57 2.407838 2 C dyz 28 -2.384994 1 C dyz
39 2.390857 2 C s 176 2.369155 10 H s
105 -2.308364 4 C s 9 2.263610 1 C pz
13 2.094781 1 C pz 156 -1.951667 8 H s
Vector 150 Occ=0.000000D+00 E= 3.584404D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.856648 7 H s 166 -2.556857 9 H s
8 -2.321789 1 C py 55 2.094768 2 C dxz
28 1.929001 1 C dyz 12 -1.668205 1 C py
126 -1.592151 5 H s 25 1.378815 1 C dxy
26 1.205945 1 C dxz 49 -1.127383 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611120D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.893693 2 C s 14 -3.430955 1 C s
136 -2.714425 6 H s 109 -2.677532 4 C s
101 2.574772 4 C s 119 2.336009 4 C dxx
176 -2.243240 10 H s 58 1.921739 2 C dzz
54 1.799439 2 C dxy 126 -1.755879 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687290D+00
MO Center= -5.5D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.280047 2 C dxy 120 2.125194 4 C dxy
136 1.970986 6 H s 102 -1.925468 4 C px
123 -1.838605 4 C dyz 146 -1.829515 7 H s
126 -1.745554 5 H s 119 -1.439558 4 C dxx
122 1.118808 4 C dyy 176 -1.095730 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738049D+00
MO Center= -1.3D+00, -6.6D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.762455 2 C s 136 1.550386 6 H s
102 -1.396159 4 C px 120 1.179807 4 C dxy
109 1.155370 4 C s 123 -1.094251 4 C dyz
119 -0.969935 4 C dxx 146 -0.874397 7 H s
126 -0.800098 5 H s 105 -0.781864 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847412D+00
MO Center= -4.7D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.764371 2 C s 39 0.838153 2 C s
25 -0.812878 1 C dxy 176 -0.758515 10 H s
109 -0.703689 4 C s 136 0.626412 6 H s
129 0.574647 5 H px 102 -0.566656 4 C px
119 -0.556820 4 C dxx 132 -0.534934 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873111D+00
MO Center= -1.7D-01, -9.9D-01, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.931911 1 C s 109 -1.309879 4 C s
43 -1.202156 2 C s 105 1.175116 4 C s
11 -1.081107 1 C px 57 1.001740 2 C dyz
157 -0.985301 8 H s 15 0.901284 1 C px
136 -0.885387 6 H s 40 -0.847515 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885473D+00
MO Center= -7.0D-02, -1.5D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.259564 2 C s 109 -1.338595 4 C s
80 -1.313869 3 Cl s 46 1.221680 2 C pz
11 -0.892696 1 C px 110 0.873461 4 C px
44 -0.820346 2 C px 39 -0.814453 2 C s
136 -0.775960 6 H s 121 -0.740385 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.887767D+00
MO Center= 1.0D+00, -1.7D+00, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.521967 2 C s 39 1.792235 2 C s
10 -1.000309 1 C s 141 0.966197 6 H pz
144 -0.845303 6 H pz 64 -0.790633 3 Cl s
109 -0.750349 4 C s 108 0.730720 4 C pz
80 -0.661475 3 Cl s 127 -0.657841 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940853D+00
MO Center= -1.1D+00, -2.8D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.069520 6 H s 42 1.000895 2 C pz
109 -0.973781 4 C s 46 0.841121 2 C pz
176 0.829243 10 H s 64 -0.812938 3 Cl s
177 0.805223 10 H s 39 0.799764 2 C s
40 -0.801100 2 C px 119 -0.794046 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961238D+00
MO Center= -9.3D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.201723 1 C s 43 -1.854969 2 C s
39 -1.134333 2 C s 11 -1.114253 1 C px
126 -1.070038 5 H s 105 0.967692 4 C s
64 0.942014 3 Cl s 44 0.934356 2 C px
6 0.916966 1 C s 55 0.904380 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.004061D+00
MO Center= -3.5D-01, 6.5D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.853392 2 C s 41 1.265547 2 C py
40 1.242462 2 C px 14 -1.185202 1 C s
166 0.828820 9 H s 10 0.708839 1 C s
64 -0.690912 3 Cl s 119 0.664207 4 C dxx
136 -0.653139 6 H s 120 -0.643149 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013674D+00
MO Center= -4.9D-01, -8.4D-01, -6.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.564528 2 C s 105 -1.726453 4 C s
43 -1.570846 2 C s 14 1.256621 1 C s
107 -1.030769 4 C py 101 0.870509 4 C s
13 0.849172 1 C pz 35 -0.835999 2 C s
109 0.776780 4 C s 122 0.687735 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044752D+00
MO Center= -1.1D+00, -4.0D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.951165 4 C s 39 -1.544514 2 C s
42 -0.997224 2 C pz 12 0.953541 1 C py
107 0.888388 4 C py 28 0.802649 1 C dyz
106 -0.802377 4 C px 54 -0.736804 2 C dxy
101 -0.721907 4 C s 160 0.678133 8 H py
Vector 163 Occ=0.000000D+00 E= 4.053006D+00
MO Center= -4.7D-01, -6.6D-02, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.045232 4 C s 41 1.799486 2 C py
10 -1.497029 1 C s 40 -1.184851 2 C px
43 -0.963972 2 C s 182 0.838598 10 H px
107 0.795260 4 C py 179 -0.755336 10 H px
13 -0.733011 1 C pz 39 -0.708582 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086590D+00
MO Center= -5.5D-01, -1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.045994 2 C s 105 -2.441270 4 C s
10 -1.534117 1 C s 107 -1.482840 4 C py
12 1.126961 1 C py 106 1.074467 4 C px
35 -0.909494 2 C s 41 -0.902322 2 C py
101 0.725410 4 C s 119 0.702275 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.176083D+00
MO Center= -5.1D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.011366 2 C s 105 -2.816138 4 C s
126 1.542414 5 H s 10 -1.504063 1 C s
121 1.443669 4 C dxz 11 -1.412724 1 C px
136 1.318655 6 H s 103 1.180658 4 C py
55 -1.002194 2 C dxz 57 -0.955404 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204207D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.259921 2 C s 64 -2.345698 3 Cl s
109 -2.171425 4 C s 136 1.918922 6 H s
39 1.797890 2 C s 10 1.719379 1 C s
14 1.440622 1 C s 119 -1.401292 4 C dxx
105 -1.309692 4 C s 146 -1.134529 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485727D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.654508 2 C s 109 -2.466199 4 C s
14 2.039029 1 C s 80 -2.049191 3 Cl s
64 -1.493669 3 Cl s 177 -1.336824 10 H s
126 -1.192988 5 H s 136 -1.140453 6 H s
6 1.010052 1 C s 105 0.954323 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502822D+00
MO Center= 4.4D-01, 9.2D-01, 5.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.192325 3 Cl s 63 6.661009 3 Cl s
90 -4.321883 3 Cl dxx 93 -4.284647 3 Cl dyy
95 -4.261479 3 Cl dzz 62 -3.700516 3 Cl s
80 -3.495452 3 Cl s 109 3.239590 4 C s
84 -3.152805 3 Cl dxx 87 -3.148665 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747479D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.197721 2 C s 36 -1.500917 2 C px
7 -1.256776 1 C px 64 1.176288 3 Cl s
80 -1.171226 3 Cl s 40 -1.069007 2 C px
103 1.005844 4 C py 6 -0.942719 1 C s
14 -0.905547 1 C s 24 -0.904725 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885160D+00
MO Center= 2.7D-01, -1.3D+00, -2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.596170 2 C s 14 -1.601787 1 C s
109 -1.200321 4 C s 103 -1.014870 4 C py
127 0.998033 5 H s 37 -0.847179 2 C py
114 0.850774 4 C dxy 80 -0.811825 3 Cl s
104 0.798749 4 C pz 110 0.786861 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917186D+00
MO Center= 5.1D-01, -8.8D-01, -6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.421485 2 C s 14 -1.232363 1 C s
177 -1.092224 10 H s 110 -1.031193 4 C px
137 1.005508 6 H s 102 0.989181 4 C px
46 -0.968040 2 C pz 37 -0.915400 2 C py
178 -0.888057 10 H s 56 0.865944 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.969362D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.387162 4 C s 166 -1.155747 9 H s
22 1.134372 1 C dyz 9 -1.125424 1 C pz
64 1.101344 3 Cl s 126 0.969955 5 H s
8 -0.916096 1 C py 55 -0.855280 2 C dxz
176 -0.805477 10 H s 80 -0.724778 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988824D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.535897 2 C s 109 -2.154457 4 C s
8 1.172206 1 C py 54 1.079531 2 C dxy
146 -1.083383 7 H s 9 -0.938310 1 C pz
150 0.830287 7 H py 39 -0.800237 2 C s
55 -0.776771 2 C dxz 156 0.748194 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594090D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820791 4 C s 39 5.659897 2 C s
105 4.205064 4 C s 43 -3.807479 2 C s
35 3.256527 2 C s 113 -2.610867 4 C dxx
116 -2.619878 4 C dyy 118 -2.610339 4 C dzz
14 1.931557 1 C s 50 -1.888897 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693396D+00
MO Center= -1.3D+00, -3.1D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.259788 1 C s 6 6.127504 1 C s
39 3.385087 2 C s 18 -2.947548 1 C dxx
21 -2.940724 1 C dyy 23 -2.945584 1 C dzz
43 -2.405368 2 C s 27 -2.355125 1 C dyy
24 -2.298892 1 C dxx 29 -2.271157 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736305D+00
MO Center= -6.4D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.499588 2 C s 105 -4.906252 4 C s
35 4.142654 2 C s 10 -4.097247 1 C s
101 -3.341706 4 C s 52 -2.343100 2 C dzz
50 -2.315699 2 C dyy 47 -2.292667 2 C dxx
58 -2.296520 2 C dzz 43 -2.170491 2 C s
Vector 177 Occ=0.000000D+00 E= 1.418021D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.060171 3 Cl s 63 4.922090 3 Cl s
61 -3.140448 3 Cl s 84 -2.625731 3 Cl dxx
87 -2.628270 3 Cl dyy 89 -2.627955 3 Cl dzz
90 -2.041201 3 Cl dxx 93 -2.027709 3 Cl dyy
95 -2.029063 3 Cl dzz 109 1.529166 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582216D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.635948 3 Cl pz 67 2.614501 3 Cl pz
69 -2.224349 3 Cl py 66 -2.206126 3 Cl py
73 -1.878739 3 Cl pz 43 1.694940 2 C s
72 1.583489 3 Cl py 109 -1.076816 4 C s
76 1.021809 3 Cl pz 75 -0.862356 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584352D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.232778 3 Cl px 65 3.206943 3 Cl px
71 -2.305572 3 Cl px 74 1.258144 3 Cl px
69 -1.063755 3 Cl py 66 -1.055372 3 Cl py
72 0.760074 3 Cl py 70 -0.615277 3 Cl pz
67 -0.610458 3 Cl pz 77 -0.600017 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682071D+01
MO Center= 5.4D-01, 1.0D+00, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.491784 3 Cl py 69 2.488926 3 Cl py
67 2.211458 3 Cl pz 70 2.208770 3 Cl pz
39 1.941096 2 C s 72 -1.921628 3 Cl py
73 -1.707445 3 Cl pz 43 -1.364995 2 C s
75 1.350010 3 Cl py 65 1.239275 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444043D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.044398 4 C s 101 5.619151 4 C s
39 5.291302 2 C s 97 -3.990398 4 C s
43 -3.818795 2 C s 116 -2.438292 4 C dyy
118 -2.430413 4 C dzz 113 -2.406970 4 C dxx
14 2.365960 1 C s 96 2.257996 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482718D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.651646 1 C s 6 5.475028 1 C s
2 -4.172677 1 C s 39 3.375395 2 C s
105 -3.135992 4 C s 24 -2.590564 1 C dxx
18 -2.562612 1 C dxx 21 -2.536618 1 C dyy
23 -2.547626 1 C dzz 27 -2.530018 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523876D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.491748 2 C s 10 -5.201896 1 C s
105 -4.881935 4 C s 35 4.095401 2 C s
43 -3.976177 2 C s 31 -3.925683 2 C s
58 -3.046423 2 C dzz 53 -2.924101 2 C dxx
56 -2.909040 2 C dyy 109 2.885747 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767047 3 Cl s
59 -1.555155 3 Cl s 64 1.133623 3 Cl s
63 1.098724 3 Cl s 62 0.780921 3 Cl s
84 -0.620446 3 Cl dxx 87 -0.620974 3 Cl dyy
89 -0.620849 3 Cl dzz 90 -0.452735 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006710D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959572D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451133 2 C s
39 0.093466 2 C s 43 -0.037290 2 C s
35 0.026522 2 C s 53 -0.026306 2 C dxx
56 -0.025720 2 C dyy 58 -0.025297 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.907166D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451530 4 C s
105 0.061295 4 C s 101 0.035475 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894545D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451074 1 C s
10 0.070552 1 C s 6 0.035366 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163419D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612591 3 Cl s 61 0.499433 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988912D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.839321 3 Cl py 67 0.826805 3 Cl pz
65 0.359709 3 Cl px 69 0.226445 3 Cl py
70 0.223063 3 Cl pz 68 0.097046 3 Cl px
72 0.037181 3 Cl py 73 0.036636 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979236D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.849032 3 Cl py 65 -0.696158 3 Cl px
67 -0.558991 3 Cl pz 69 0.228991 3 Cl py
68 -0.187758 3 Cl px 70 -0.150762 3 Cl pz
72 0.037354 3 Cl py 71 -0.030621 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.978957D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.950736 3 Cl px 67 -0.722250 3 Cl pz
66 0.304029 3 Cl py 68 0.256417 3 Cl px
70 -0.194793 3 Cl pz 69 0.081999 3 Cl py
71 0.041802 3 Cl px 73 -0.031766 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.738434D-01
MO Center= 7.0D-02, 9.9D-02, -7.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437765 3 Cl s 35 0.330269 2 C s
62 -0.243373 3 Cl s 6 0.165029 1 C s
64 0.155589 3 Cl s 101 0.145457 4 C s
61 -0.135770 3 Cl s 31 -0.111825 2 C s
30 -0.075817 2 C s 105 0.073970 4 C s
Vector 10 Occ=1.000000D+00 E=-6.850413D-01
MO Center= -9.3D-02, 2.3D-01, 5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.548092 3 Cl s 62 -0.302248 3 Cl s
6 -0.244094 1 C s 64 0.223567 3 Cl s
35 -0.177738 2 C s 61 -0.167403 3 Cl s
101 -0.139404 4 C s 43 0.106592 2 C s
2 0.088095 1 C s 60 0.081516 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.239311D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324216 4 C s 6 0.310751 1 C s
105 -0.131526 4 C s 97 0.116705 4 C s
10 0.113405 1 C s 2 -0.110921 1 C s
36 -0.103015 2 C px 63 0.101503 3 Cl s
35 -0.099045 2 C s 136 -0.081944 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242284D-01
MO Center= 1.0D-02, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314677 2 C s 101 -0.233421 4 C s
63 -0.146586 3 Cl s 6 -0.141210 1 C s
176 0.130879 10 H s 126 -0.123285 5 H s
175 0.107085 10 H s 64 -0.103845 3 Cl s
105 -0.096791 4 C s 31 -0.096294 2 C s
Vector 13 Occ=1.000000D+00 E=-4.361024D-01
MO Center= -1.8D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.182087 6 H s 102 0.163534 4 C px
38 -0.151647 2 C pz 98 0.123045 4 C px
135 0.114452 6 H s 176 0.114077 10 H s
9 -0.105635 1 C pz 146 0.103981 7 H s
34 -0.103244 2 C pz 35 -0.099176 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037463D-01
MO Center= -6.8D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180691 1 C py 37 0.167464 2 C py
166 -0.167633 9 H s 64 -0.134812 3 Cl s
76 -0.133298 3 Cl pz 4 0.127438 1 C py
165 -0.115432 9 H s 74 -0.113155 3 Cl px
75 -0.113360 3 Cl py 63 -0.112422 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912824D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183561 5 H s 36 0.167212 2 C px
103 0.161580 4 C py 156 0.151334 8 H s
7 -0.145307 1 C px 9 0.121805 1 C pz
125 -0.119295 5 H s 99 0.117037 4 C py
75 -0.113388 3 Cl py 32 0.110318 2 C px
Vector 16 Occ=1.000000D+00 E=-3.437671D-01
MO Center= -2.7D-01, -6.3D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176596 2 C px 7 0.167551 1 C px
136 0.168117 6 H s 102 0.147591 4 C px
75 0.127990 3 Cl py 9 0.121327 1 C pz
32 -0.116968 2 C px 126 -0.117090 5 H s
40 -0.116246 2 C px 146 -0.115028 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369429D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170297 1 C py 156 -0.156490 8 H s
76 0.152796 3 Cl pz 146 0.152579 7 H s
37 -0.150880 2 C py 43 -0.134720 2 C s
4 0.122512 1 C py 12 0.122138 1 C py
176 -0.121920 10 H s 103 0.118527 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262932D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.232408 3 Cl py 166 -0.160069 9 H s
66 -0.149319 3 Cl py 76 0.147839 3 Cl pz
38 -0.142071 2 C pz 9 0.138863 1 C pz
78 0.118083 3 Cl py 42 -0.115758 2 C pz
8 0.114962 1 C py 72 0.110515 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.577620D-01
MO Center= 4.8D-01, 8.4D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.356924 3 Cl px 75 -0.312239 3 Cl py
76 0.261392 3 Cl pz 77 0.236246 3 Cl px
65 -0.220994 3 Cl px 78 -0.213271 3 Cl py
66 0.193475 3 Cl py 79 0.169961 3 Cl pz
71 0.165048 3 Cl px 67 -0.162173 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.531897D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.394852 3 Cl px 76 -0.336544 3 Cl pz
77 0.264012 3 Cl px 65 -0.244450 3 Cl px
79 -0.226360 3 Cl pz 67 0.208207 3 Cl pz
71 0.182826 3 Cl px 75 0.163616 3 Cl py
73 -0.155684 3 Cl pz 176 -0.115240 10 H s
Vector 21 Occ=0.000000D+00 E=-1.352376D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.453479 2 C s 80 -0.381193 3 Cl s
108 0.279846 4 C pz 75 0.263905 3 Cl py
104 0.255567 4 C pz 78 0.222060 3 Cl py
46 0.190919 2 C pz 107 0.182073 4 C py
100 0.174707 4 C pz 66 -0.158904 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.271513D-02
MO Center= 2.3D-01, 9.1D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.892139 2 C s 80 -1.240288 3 Cl s
178 -0.887262 10 H s 14 0.786485 1 C s
45 0.731329 2 C py 39 0.505895 2 C s
158 -0.505436 8 H s 44 0.436955 2 C px
148 -0.409649 7 H s 83 0.392705 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.582244D-02
MO Center= -8.4D-01, -8.3D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.582502 1 C s 43 -1.789126 2 C s
109 1.508455 4 C s 168 -1.195189 9 H s
178 -0.830407 10 H s 46 -0.809549 2 C pz
80 0.683144 3 Cl s 128 -0.667709 5 H s
148 -0.665257 7 H s 44 0.574000 2 C px
Vector 24 Occ=0.000000D+00 E= 4.270491D-03
MO Center= -5.5D-01, -8.7D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.740361 1 C s 43 -2.618297 2 C s
178 2.359486 10 H s 158 -1.428864 8 H s
128 -1.329541 5 H s 46 0.875357 2 C pz
138 0.727819 6 H s 177 0.544022 10 H s
45 -0.528646 2 C py 110 -0.468736 4 C px
Vector 25 Occ=0.000000D+00 E= 7.720686D-03
MO Center= 2.6D-01, -1.5D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.586608 1 C s 109 -2.547004 4 C s
138 2.011170 6 H s 128 1.396445 5 H s
148 -1.227018 7 H s 43 -0.718322 2 C s
168 -0.632071 9 H s 110 -0.565257 4 C px
158 -0.525649 8 H s 178 -0.527230 10 H s
Vector 26 Occ=0.000000D+00 E= 2.757998D-02
MO Center= -1.4D+00, 4.8D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.974626 9 H s 148 -2.499945 7 H s
16 1.077443 1 C py 128 0.986963 5 H s
138 -0.971501 6 H s 44 -0.949502 2 C px
158 -0.898326 8 H s 43 -0.763099 2 C s
14 -0.605458 1 C s 17 0.521187 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.494762D-02
MO Center= -1.3D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.342716 2 C s 14 -4.703285 1 C s
109 -3.944889 4 C s 138 3.509468 6 H s
178 -2.911003 10 H s 128 -2.386854 5 H s
46 -1.538522 2 C pz 112 1.539252 4 C pz
15 -1.499114 1 C px 168 1.434928 9 H s
Vector 28 Occ=0.000000D+00 E= 4.367442D-02
MO Center= -9.4D-01, -7.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.920822 2 C s 128 3.830634 5 H s
158 -3.470638 8 H s 109 -3.445460 4 C s
148 3.325563 7 H s 138 -3.038987 6 H s
110 2.720073 4 C px 16 -1.743700 1 C py
44 -1.512363 2 C px 46 1.091294 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.579729D-02
MO Center= 1.7D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.041189 2 C s 109 -6.967367 4 C s
14 -5.905829 1 C s 168 -3.723641 9 H s
178 3.111299 10 H s 46 2.557398 2 C pz
158 2.404558 8 H s 17 -2.296224 1 C pz
15 -2.232480 1 C px 44 -2.092577 2 C px
Vector 30 Occ=0.000000D+00 E= 6.974859D-02
MO Center= -3.8D-01, -8.5D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.653925 2 C s 109 -8.004611 4 C s
14 -6.682795 1 C s 45 -4.303968 2 C py
158 2.350532 8 H s 16 2.296127 1 C py
111 -2.249882 4 C py 178 2.062892 10 H s
44 -1.875848 2 C px 110 1.754727 4 C px
Vector 31 Occ=0.000000D+00 E= 7.327059D-02
MO Center= -3.8D-01, 2.6D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.680233 2 C s 14 -8.627660 1 C s
44 -4.509416 2 C px 15 -3.565386 1 C px
80 -2.888951 3 Cl s 178 2.448667 10 H s
46 2.390934 2 C pz 128 2.064661 5 H s
110 1.722234 4 C px 138 -1.404674 6 H s
Vector 32 Occ=0.000000D+00 E= 8.464402D-02
MO Center= -2.3D-01, 1.4D-02, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.340717 2 C s 109 -9.399643 4 C s
14 -5.390545 1 C s 45 -3.881704 2 C py
111 -2.549967 4 C py 138 -2.472203 6 H s
178 2.198075 10 H s 110 2.132467 4 C px
168 2.107323 9 H s 46 1.947028 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.173127D-02
MO Center= 2.0D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.385308 4 C s 14 4.033297 1 C s
44 3.086960 2 C px 45 -2.278703 2 C py
128 2.207440 5 H s 43 -1.589674 2 C s
105 -1.367529 4 C s 158 -1.142295 8 H s
111 0.992471 4 C py 148 0.932912 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063604D-01
MO Center= -5.6D-02, 1.4D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.377499 4 C s 46 -5.935113 2 C pz
43 -3.929640 2 C s 45 3.777994 2 C py
80 3.274834 3 Cl s 178 -3.177741 10 H s
17 2.769155 1 C pz 158 -2.526727 8 H s
15 -2.011550 1 C px 138 -1.779570 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093090D-01
MO Center= -6.9D-01, -1.7D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.506318 1 C s 109 -7.044035 4 C s
43 -6.174042 2 C s 45 -5.731185 2 C py
44 4.459558 2 C px 80 3.582656 3 Cl s
15 3.052337 1 C px 111 -2.764901 4 C py
148 -2.192482 7 H s 112 2.031018 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127832D-01
MO Center= 4.6D-02, -4.9D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.486110 2 C s 109 -15.777569 4 C s
44 7.520780 2 C px 14 6.580513 1 C s
80 -5.691256 3 Cl s 111 -4.887306 4 C py
46 4.246282 2 C pz 158 2.554012 8 H s
17 -2.321264 1 C pz 15 2.224183 1 C px
Vector 37 Occ=0.000000D+00 E= 1.156793D-01
MO Center= 3.7D-01, 4.0D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.837877 2 C s 80 -5.962044 3 Cl s
46 3.611836 2 C pz 15 -2.558199 1 C px
128 2.444416 5 H s 105 -2.391015 4 C s
168 -2.282286 9 H s 14 -2.220546 1 C s
82 2.230886 3 Cl py 109 -2.216488 4 C s
Vector 38 Occ=0.000000D+00 E= 1.204065D-01
MO Center= 5.3D-01, -4.4D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.870641 4 C s 43 9.590093 2 C s
44 4.547056 2 C px 111 -3.880926 4 C py
178 -2.543895 10 H s 80 -2.361391 3 Cl s
158 2.310669 8 H s 16 2.286597 1 C py
46 2.085933 2 C pz 14 2.049301 1 C s
Vector 39 Occ=0.000000D+00 E= 1.264834D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.104517 1 C s 43 -6.541521 2 C s
44 4.057592 2 C px 128 -4.048614 5 H s
178 3.978977 10 H s 158 -3.199429 8 H s
110 -2.556112 4 C px 111 -2.375816 4 C py
148 -2.122158 7 H s 46 2.045736 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310719D-01
MO Center= 2.8D-01, -1.5D+00, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.752027 5 H s 138 4.763549 6 H s
15 -3.978076 1 C px 111 3.877034 4 C py
148 -3.571422 7 H s 44 -3.478008 2 C px
14 -3.275960 1 C s 158 -2.963912 8 H s
110 -2.939647 4 C px 16 2.182904 1 C py
Vector 41 Occ=0.000000D+00 E= 1.412790D-01
MO Center= 6.6D-01, -9.2D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.509732 4 C s 14 -8.392172 1 C s
43 -7.945392 2 C s 44 -7.879472 2 C px
178 6.074380 10 H s 138 -5.975436 6 H s
46 5.533279 2 C pz 112 -4.656072 4 C pz
128 4.428440 5 H s 111 3.770707 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437031D-01
MO Center= -7.8D-01, -7.6D-01, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.186651 1 C s 43 -28.725333 2 C s
15 7.915622 1 C px 44 6.451132 2 C px
138 -4.826346 6 H s 128 4.605589 5 H s
110 3.971919 4 C px 105 2.602432 4 C s
112 -1.678145 4 C pz 158 -1.633352 8 H s
Vector 43 Occ=0.000000D+00 E= 1.492121D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.361949 4 C s 43 -10.691705 2 C s
168 6.470234 9 H s 110 -6.347368 4 C px
148 -6.215050 7 H s 46 -5.842361 2 C pz
16 5.203630 1 C py 138 4.935046 6 H s
128 -4.645717 5 H s 178 -3.445143 10 H s
Vector 44 Occ=0.000000D+00 E= 1.554695D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.827708 2 C s 109 -17.693950 4 C s
14 -13.098545 1 C s 158 -7.255105 8 H s
80 -6.667314 3 Cl s 17 5.240504 1 C pz
168 5.249451 9 H s 148 3.977354 7 H s
110 3.788639 4 C px 44 -3.566482 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662869D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.122587 2 C s 109 -17.131860 4 C s
14 -7.443203 1 C s 45 -5.772174 2 C py
46 5.225047 2 C pz 178 4.364478 10 H s
111 -4.166319 4 C py 80 -2.430483 3 Cl s
128 -2.290226 5 H s 158 2.154146 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840055D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.915095 2 C s 14 18.469305 1 C s
44 9.964776 2 C px 80 6.195907 3 Cl s
45 -4.954888 2 C py 15 4.850961 1 C px
128 -3.410727 5 H s 110 -3.314518 4 C px
112 3.281022 4 C pz 109 -2.980171 4 C s
Vector 47 Occ=0.000000D+00 E= 1.937620D-01
MO Center= -6.6D-01, -7.5D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.999493 2 C s 109 -20.988235 4 C s
14 -17.410183 1 C s 110 8.177707 4 C px
46 6.552509 2 C pz 45 -5.782989 2 C py
44 -5.289868 2 C px 138 -5.021928 6 H s
15 -4.495179 1 C px 111 -4.209119 4 C py
Vector 48 Occ=0.000000D+00 E= 2.196989D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.839395 4 C s 80 -17.339804 3 Cl s
45 9.956627 2 C py 43 -6.885137 2 C s
46 4.483112 2 C pz 111 4.267827 4 C py
82 3.903713 3 Cl py 168 3.677045 9 H s
83 3.609583 3 Cl pz 64 3.245057 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.395716D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.856451 2 C s 109 -12.463935 4 C s
44 7.733069 2 C px 80 -7.060763 3 Cl s
14 -6.692950 1 C s 111 -5.326594 4 C py
128 -4.760322 5 H s 112 4.365940 4 C pz
177 -3.631997 10 H s 110 -3.523281 4 C px
Vector 50 Occ=0.000000D+00 E= 2.544318D-01
MO Center= -6.2D-01, -2.1D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.642683 2 C s 14 -21.731155 1 C s
109 -12.331056 4 C s 10 -7.786748 1 C s
39 7.023050 2 C s 148 4.423332 7 H s
178 -4.330083 10 H s 105 -3.409530 4 C s
147 3.393986 7 H s 16 -2.892339 1 C py
Vector 51 Occ=0.000000D+00 E= 2.590588D-01
MO Center= 1.4D-01, -8.6D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -12.589385 4 C s 14 11.595571 1 C s
110 9.445396 4 C px 46 7.617719 2 C pz
138 -6.439388 6 H s 45 -4.833963 2 C py
15 4.611642 1 C px 178 4.490212 10 H s
137 -3.734992 6 H s 111 -3.369388 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972080D-01
MO Center= -6.0D-01, -2.5D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.966502 2 C s 109 -19.030369 4 C s
80 -17.782814 3 Cl s 46 7.042397 2 C pz
14 5.383572 1 C s 157 -5.005689 8 H s
177 -4.968976 10 H s 111 -4.226342 4 C py
110 3.520801 4 C px 167 -3.461563 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565222D-01
MO Center= -3.9D-01, -7.1D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.447129 2 C s 10 -6.353417 1 C s
14 -5.136784 1 C s 105 3.966415 4 C s
44 -3.757503 2 C px 80 -3.636677 3 Cl s
109 -3.372060 4 C s 110 3.041843 4 C px
46 2.778832 2 C pz 6 2.248558 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658706D-01
MO Center= 4.0D-01, 2.6D-01, 2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.677741 2 C s 105 -6.285732 4 C s
80 -4.806435 3 Cl s 109 -4.062469 4 C s
46 3.328316 2 C pz 82 2.231066 3 Cl py
14 -2.217513 1 C s 101 2.211174 4 C s
45 -1.979323 2 C py 44 -1.870125 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883200D-01
MO Center= 1.8D-01, 7.3D-01, 5.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.101030 2 C s 43 -4.262165 2 C s
46 4.174467 2 C pz 14 4.019645 1 C s
178 3.685316 10 H s 64 -3.436697 3 Cl s
105 -2.976923 4 C s 110 2.663735 4 C px
138 -2.632492 6 H s 44 -2.587200 2 C px
Vector 56 Occ=0.000000D+00 E= 4.002346D-01
MO Center= -2.6D-01, -1.6D-01, -6.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.520080 2 C s 109 -14.427599 4 C s
110 4.830094 4 C px 128 3.733857 5 H s
46 3.069288 2 C pz 158 -2.976772 8 H s
80 -2.907542 3 Cl s 17 2.892918 1 C pz
157 -2.893804 8 H s 39 -2.816406 2 C s
Vector 57 Occ=0.000000D+00 E= 4.009004D-01
MO Center= -5.9D-01, -7.0D-01, -4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.366776 4 C s 10 7.068114 1 C s
45 3.977092 2 C py 147 -3.552475 7 H s
80 -3.201325 3 Cl s 111 3.187148 4 C py
128 3.126031 5 H s 137 -2.892963 6 H s
112 -2.870738 4 C pz 138 -2.655906 6 H s
Vector 58 Occ=0.000000D+00 E= 4.177784D-01
MO Center= 3.5D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.441435 1 C s 43 -9.467708 2 C s
109 6.849246 4 C s 39 5.402118 2 C s
10 -4.591933 1 C s 46 -3.532260 2 C pz
44 2.784765 2 C px 105 -2.615398 4 C s
178 -2.348306 10 H s 64 -2.012478 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.299761D-01
MO Center= -2.3D-01, 1.6D-01, -3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.708645 4 C s 14 -8.656203 1 C s
10 5.419500 1 C s 44 -4.740771 2 C px
43 -2.895020 2 C s 105 -2.836724 4 C s
45 2.343881 2 C py 15 -2.157013 1 C px
40 1.793267 2 C px 80 1.784049 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.411053D-01
MO Center= 6.1D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.838894 2 C s 105 -5.028850 4 C s
109 3.159159 4 C s 10 -2.281758 1 C s
46 -1.955406 2 C pz 35 -1.861252 2 C s
177 -1.861442 10 H s 178 -1.672751 10 H s
138 -1.473142 6 H s 101 1.384623 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460164D-01
MO Center= 1.7D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.332962 2 C s 14 -12.786803 1 C s
109 -6.273201 4 C s 80 -4.145221 3 Cl s
44 -4.084608 2 C px 46 3.712763 2 C pz
105 -3.007280 4 C s 39 -2.886828 2 C s
15 -2.788023 1 C px 178 1.965569 10 H s
Vector 62 Occ=0.000000D+00 E= 4.578978D-01
MO Center= -4.4D-01, -3.3D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.524020 2 C s 14 -4.832313 1 C s
80 -4.135357 3 Cl s 109 -4.001859 4 C s
10 -3.715503 1 C s 128 -2.322276 5 H s
111 -2.192438 4 C py 177 -2.157570 10 H s
178 -2.083624 10 H s 17 1.972647 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619130D-01
MO Center= 4.0D-01, -1.9D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.094627 2 C s 46 -5.304533 2 C pz
109 5.063277 4 C s 14 -4.855009 1 C s
43 -4.127545 2 C s 45 3.337831 2 C py
178 -3.043308 10 H s 138 2.547842 6 H s
110 -2.465097 4 C px 64 2.292758 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.899899D-01
MO Center= -7.3D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.301489 2 C s 80 -5.086777 3 Cl s
105 -4.182859 4 C s 46 4.019608 2 C pz
110 3.940375 4 C px 138 -3.729738 6 H s
16 -2.912042 1 C py 178 2.636592 10 H s
148 1.869761 7 H s 158 -1.704017 8 H s
Vector 65 Occ=0.000000D+00 E= 4.991102D-01
MO Center= -4.7D-01, -9.9D-01, -7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.085302 1 C s 39 -10.889866 2 C s
6 -3.247645 1 C s 167 -2.950033 9 H s
35 2.895057 2 C s 177 2.626952 10 H s
127 -2.170371 5 H s 105 1.958769 4 C s
46 1.916618 2 C pz 27 -1.780618 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.097038D-01
MO Center= 3.4D-02, -7.8D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.609365 4 C s 39 4.354932 2 C s
80 -3.631034 3 Cl s 101 -3.058745 4 C s
109 -2.985975 4 C s 14 2.571814 1 C s
64 2.152833 3 Cl s 128 1.885852 5 H s
122 -1.785693 4 C dyy 137 -1.749897 6 H s
Vector 67 Occ=0.000000D+00 E= 5.190117D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.778520 2 C s 14 -8.069349 1 C s
39 -6.598618 2 C s 80 -2.882744 3 Cl s
13 2.804685 1 C pz 44 -2.676985 2 C px
158 2.555259 8 H s 167 2.515091 9 H s
110 2.139329 4 C px 147 2.051471 7 H s
Vector 68 Occ=0.000000D+00 E= 5.268235D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.883118 1 C s 43 -5.671877 2 C s
39 -4.109862 2 C s 148 3.120512 7 H s
147 -2.692649 7 H s 177 2.416650 10 H s
105 2.324756 4 C s 12 2.282279 1 C py
6 -2.236097 1 C s 15 1.580224 1 C px
Vector 69 Occ=0.000000D+00 E= 5.305173D-01
MO Center= 4.1D-01, -9.4D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.897792 1 C s 109 -4.734447 4 C s
105 4.270887 4 C s 10 -3.936284 1 C s
137 -3.012604 6 H s 39 2.977825 2 C s
40 -2.921844 2 C px 44 2.554640 2 C px
11 -2.317209 1 C px 15 2.117320 1 C px
Vector 70 Occ=0.000000D+00 E= 5.423048D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.559533 4 C s 80 -4.724811 3 Cl s
109 2.776512 4 C s 64 2.720540 3 Cl s
127 -2.551486 5 H s 39 -2.517267 2 C s
12 2.121525 1 C py 41 1.976949 2 C py
44 1.735186 2 C px 43 1.671222 2 C s
Vector 71 Occ=0.000000D+00 E= 5.485712D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.800281 2 C s 39 7.974859 2 C s
80 -7.030651 3 Cl s 109 -4.531903 4 C s
105 -3.705492 4 C s 11 -3.541880 1 C px
44 3.289020 2 C px 177 -3.251775 10 H s
128 -2.684524 5 H s 111 -2.561400 4 C py
Vector 72 Occ=0.000000D+00 E= 5.569287D-01
MO Center= -1.9D-01, -8.0D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.526237 2 C s 109 -9.809779 4 C s
14 -9.580882 1 C s 64 -4.738092 3 Cl s
10 -3.359090 1 C s 15 -2.644277 1 C px
45 -2.275309 2 C py 105 -2.077632 4 C s
107 -2.056558 4 C py 44 -1.962709 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650021D-01
MO Center= 2.2D-01, -6.6D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.716562 2 C s 14 -17.465912 1 C s
39 8.930615 2 C s 109 -8.643695 4 C s
10 -5.526886 1 C s 177 -5.282847 10 H s
105 -3.776198 4 C s 64 -3.475790 3 Cl s
15 -3.007887 1 C px 178 -2.637164 10 H s
Vector 74 Occ=0.000000D+00 E= 5.922733D-01
MO Center= 4.9D-01, -1.3D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.526028 1 C s 43 -7.727784 2 C s
44 5.814099 2 C px 110 -5.274940 4 C px
39 5.183256 2 C s 46 -4.603301 2 C pz
137 4.376240 6 H s 127 -4.117967 5 H s
177 -2.997703 10 H s 106 -2.906643 4 C px
Vector 75 Occ=0.000000D+00 E= 5.927602D-01
MO Center= -6.8D-01, -2.4D-01, -2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.687932 2 C s 109 -16.809177 4 C s
10 7.369562 1 C s 64 -6.920432 3 Cl s
14 6.367052 1 C s 157 -5.019362 8 H s
45 -4.063672 2 C py 167 -3.613230 9 H s
111 -2.896888 4 C py 147 -2.819477 7 H s
Vector 76 Occ=0.000000D+00 E= 6.218826D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.419306 2 C s 80 -12.603609 3 Cl s
105 -8.756325 4 C s 39 6.368091 2 C s
10 5.283551 1 C s 45 4.333959 2 C py
46 4.329945 2 C pz 157 -3.820999 8 H s
107 -3.652837 4 C py 41 -3.402154 2 C py
Vector 77 Occ=0.000000D+00 E= 6.578467D-01
MO Center= 7.6D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.651914 2 C s 109 -15.513631 4 C s
39 -11.953006 2 C s 105 9.566068 4 C s
10 -5.163355 1 C s 80 -4.803372 3 Cl s
14 4.582933 1 C s 111 -3.830629 4 C py
46 3.804069 2 C pz 110 3.769356 4 C px
Vector 78 Occ=0.000000D+00 E= 6.689956D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.672835 2 C s 39 -14.046604 2 C s
10 10.259098 1 C s 14 -9.769356 1 C s
109 -9.669283 4 C s 40 3.900583 2 C px
35 3.642416 2 C s 44 -3.113750 2 C px
105 3.045495 4 C s 11 2.748661 1 C px
Vector 79 Occ=0.000000D+00 E= 7.122467D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.433032 2 C s 39 -12.587056 2 C s
14 -11.066890 1 C s 10 7.486989 1 C s
105 4.450576 4 C s 109 -4.349474 4 C s
35 3.484103 2 C s 11 2.557451 1 C px
15 -2.483971 1 C px 40 2.091574 2 C px
Vector 80 Occ=0.000000D+00 E= 7.333594D-01
MO Center= -1.7D-01, -6.5D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.144556 2 C s 14 5.056643 1 C s
105 -3.854217 4 C s 109 3.657678 4 C s
43 -3.596878 2 C s 10 -2.348049 1 C s
106 -2.007441 4 C px 80 -1.964967 3 Cl s
147 -1.694606 7 H s 136 1.678205 6 H s
Vector 81 Occ=0.000000D+00 E= 7.681415D-01
MO Center= -4.6D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.854268 1 C s 14 -4.538938 1 C s
39 -2.959009 2 C s 105 -2.050874 4 C s
6 -1.664983 1 C s 80 1.645689 3 Cl s
109 1.524331 4 C s 46 -1.280688 2 C pz
11 1.235737 1 C px 110 -1.168576 4 C px
Vector 82 Occ=0.000000D+00 E= 7.726995D-01
MO Center= 2.0D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.805936 2 C s 39 -11.391963 2 C s
64 8.719107 3 Cl s 80 -6.434929 3 Cl s
10 4.710399 1 C s 14 -4.185680 1 C s
63 -3.266694 3 Cl s 35 3.088369 2 C s
90 -1.953728 3 Cl dxx 58 1.847050 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.296277D-01
MO Center= -6.9D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.199941 2 C s 80 -2.417198 3 Cl s
44 1.581903 2 C px 109 -1.434380 4 C s
106 1.406972 4 C px 40 -1.373736 2 C px
136 -1.300178 6 H s 128 -1.236031 5 H s
42 -1.185599 2 C pz 110 -1.071117 4 C px
Vector 84 Occ=0.000000D+00 E= 8.746811D-01
MO Center= 1.3D-01, -1.4D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.002150 4 C px 40 -2.000588 2 C px
136 -1.685861 6 H s 44 1.557187 2 C px
110 -1.475402 4 C px 108 -1.426397 4 C pz
14 1.377931 1 C s 138 1.367260 6 H s
128 -1.225133 5 H s 126 1.179846 5 H s
Vector 85 Occ=0.000000D+00 E= 9.041251D-01
MO Center= 1.8D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.535659 2 C s 109 -6.663235 4 C s
10 -4.649706 1 C s 64 3.404258 3 Cl s
105 3.379040 4 C s 39 -3.084203 2 C s
80 -2.679989 3 Cl s 42 -2.466462 2 C pz
40 -1.798140 2 C px 46 1.693594 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.358961D-01
MO Center= -4.8D-01, -3.3D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.613023 2 C pz 39 4.442098 2 C s
40 -3.677187 2 C px 105 -2.975320 4 C s
41 -2.813479 2 C py 106 2.560142 4 C px
177 2.514983 10 H s 176 2.340859 10 H s
11 -2.056429 1 C px 10 -2.005994 1 C s
Vector 87 Occ=0.000000D+00 E= 9.494897D-01
MO Center= -4.8D-01, -7.3D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.063111 2 C s 105 -4.741758 4 C s
43 -4.535932 2 C s 41 -2.795670 2 C py
14 2.685568 1 C s 109 2.509177 4 C s
10 -2.420093 1 C s 46 -2.306493 2 C pz
110 -2.166718 4 C px 64 1.850690 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.786302D-01
MO Center= -1.5D-03, -5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.471798 3 Cl s 39 5.121812 2 C s
14 3.121717 1 C s 35 -2.078543 2 C s
63 1.899766 3 Cl s 43 -1.658585 2 C s
58 -1.534348 2 C dzz 177 -1.528802 10 H s
41 1.519657 2 C py 105 1.350979 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005594D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.670779 2 C s 105 -3.717645 4 C s
39 3.485536 2 C s 109 -2.680182 4 C s
12 -2.311735 1 C py 80 -1.619145 3 Cl s
146 1.608341 7 H s 64 -1.516968 3 Cl s
101 1.424289 4 C s 16 1.288242 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025158D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.429456 1 C s 64 2.083637 3 Cl s
109 -2.053337 4 C s 10 -1.792710 1 C s
43 -1.783143 2 C s 41 1.475440 2 C py
12 -1.353115 1 C py 40 -1.310909 2 C px
128 1.306490 5 H s 105 1.181572 4 C s
Vector 91 Occ=0.000000D+00 E= 1.085837D+00
MO Center= -1.0D+00, -3.3D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.121504 2 C s 13 -3.982126 1 C pz
10 -3.665052 1 C s 42 3.681879 2 C pz
39 3.295227 2 C s 14 -2.804366 1 C s
64 -2.116778 3 Cl s 166 -1.914542 9 H s
6 1.777309 1 C s 35 -1.715967 2 C s
Vector 92 Occ=0.000000D+00 E= 1.103578D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.714436 2 C s 43 6.560757 2 C s
14 -4.710735 1 C s 105 -4.325174 4 C s
41 -3.349978 2 C py 64 -3.171319 3 Cl s
44 -2.572453 2 C px 40 2.321181 2 C px
12 2.036188 1 C py 10 -1.893643 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117318D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.369429 2 C s 109 -4.507391 4 C s
41 3.830386 2 C py 64 -3.739460 3 Cl s
10 -3.583922 1 C s 46 2.923753 2 C pz
45 -2.352598 2 C py 12 -2.211328 1 C py
13 1.916036 1 C pz 80 -1.825528 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138486D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.834030 2 C s 39 -4.387717 2 C s
14 -3.898046 1 C s 109 -3.360657 4 C s
42 -2.738778 2 C pz 41 2.512620 2 C py
35 1.935885 2 C s 12 -1.741450 1 C py
176 -1.503929 10 H s 64 1.406537 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159714D+00
MO Center= -5.9D-01, -4.8D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.848482 2 C s 10 4.727798 1 C s
105 -2.859916 4 C s 46 2.795727 2 C pz
101 2.788532 4 C s 6 -2.046830 1 C s
178 1.957551 10 H s 119 1.845864 4 C dxx
27 -1.798802 1 C dyy 177 1.748283 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192491D+00
MO Center= -3.1D-01, -8.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.492880 2 C s 105 -10.394221 4 C s
39 8.238825 2 C s 10 -5.290591 1 C s
109 -5.185426 4 C s 14 -4.581348 1 C s
107 -3.620220 4 C py 101 3.541776 4 C s
80 -3.075208 3 Cl s 124 2.624674 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203323D+00
MO Center= -6.0D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.585441 1 C s 105 -5.293417 4 C s
11 3.099679 1 C px 43 2.956810 2 C s
6 -2.770884 1 C s 40 2.769422 2 C px
29 -2.670069 1 C dzz 27 -1.828834 1 C dyy
157 -1.830014 8 H s 101 1.780647 4 C s
Vector 98 Occ=0.000000D+00 E= 1.231411D+00
MO Center= -1.2D-01, -7.0D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.392756 2 C s 10 4.340642 1 C s
40 4.017640 2 C px 109 3.777392 4 C s
105 -3.737708 4 C s 11 2.924548 1 C px
39 2.443486 2 C s 107 -2.243714 4 C py
110 -1.875945 4 C px 53 -1.789296 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260861D+00
MO Center= -8.5D-01, -5.9D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.782007 4 C s 10 -3.627936 1 C s
41 3.441394 2 C py 107 3.304560 4 C py
109 -3.057790 4 C s 14 2.900141 1 C s
80 2.559493 3 Cl s 39 -2.539293 2 C s
43 -2.475041 2 C s 44 2.338220 2 C px
Vector 100 Occ=0.000000D+00 E= 1.264633D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.001441 2 C s 109 -5.612929 4 C s
39 -5.316762 2 C s 105 3.049058 4 C s
14 -2.870321 1 C s 10 -2.476056 1 C s
58 2.482080 2 C dzz 35 2.409828 2 C s
41 1.755456 2 C py 11 -1.738642 1 C px
Vector 101 Occ=0.000000D+00 E= 1.306617D+00
MO Center= -6.9D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.123925 1 C s 39 -4.036086 2 C s
40 -2.882637 2 C px 10 -2.383401 1 C s
119 2.229370 4 C dxx 136 -2.187219 6 H s
101 1.926169 4 C s 11 1.637799 1 C px
122 1.501455 4 C dyy 107 1.333168 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327242D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.952031 2 C s 10 2.822787 1 C s
39 2.691386 2 C s 109 2.649919 4 C s
6 -2.126081 1 C s 24 -1.869771 1 C dxx
40 -1.741727 2 C px 58 -1.490700 2 C dzz
64 -1.441615 3 Cl s 29 -1.410515 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355838D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.512444 2 C s 39 -3.924311 2 C s
146 -3.119067 7 H s 101 2.910137 4 C s
119 2.768764 4 C dxx 41 2.662145 2 C py
177 -2.424451 10 H s 42 -2.205772 2 C pz
14 -2.173846 1 C s 27 2.180505 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373490D+00
MO Center= -3.6D-01, -8.2D-01, -4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.266834 2 C s 39 -6.914491 2 C s
14 -5.239120 1 C s 109 -4.792852 4 C s
40 3.786206 2 C px 35 3.101603 2 C s
80 -3.052189 3 Cl s 56 2.805150 2 C dyy
6 2.780833 1 C s 29 2.584016 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.391319D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.742838 2 C s 39 7.461130 2 C s
109 -6.195034 4 C s 177 -3.798532 10 H s
40 -2.530817 2 C px 14 -2.516967 1 C s
80 -2.524464 3 Cl s 10 -2.015602 1 C s
28 -1.814606 1 C dyz 24 -1.612398 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401136D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.675086 2 C s 43 -5.002677 2 C s
109 4.560377 4 C s 10 -4.514750 1 C s
137 -2.819876 6 H s 35 -2.634990 2 C s
105 -2.584336 4 C s 106 2.240746 4 C px
56 -2.114523 2 C dyy 136 -1.842384 6 H s
Vector 107 Occ=0.000000D+00 E= 1.416644D+00
MO Center= -6.6D-01, -9.7D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.395635 4 C s 105 4.184158 4 C s
156 2.920738 8 H s 126 2.867711 5 H s
101 -2.685911 4 C s 122 -2.543689 4 C dyy
13 -2.494243 1 C pz 166 -2.496368 9 H s
28 2.237596 1 C dyz 176 -2.215992 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432413D+00
MO Center= -2.0D-01, -8.5D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.818294 2 C s 10 -7.588505 1 C s
109 -4.831867 4 C s 6 3.525879 1 C s
29 3.332543 1 C dzz 105 3.332756 4 C s
80 -3.228078 3 Cl s 166 -3.226130 9 H s
27 2.568545 1 C dyy 24 2.370431 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452724D+00
MO Center= -5.3D-01, -9.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.895273 1 C s 6 -5.403660 1 C s
43 4.928314 2 C s 29 -4.303683 1 C dzz
39 -4.126329 2 C s 105 4.041406 4 C s
156 3.408860 8 H s 27 -3.358693 1 C dyy
24 -3.205685 1 C dxx 14 -3.117141 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497560D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.038393 2 C s 43 -8.931654 2 C s
109 8.516320 4 C s 105 -8.325283 4 C s
10 -8.165095 1 C s 14 -3.872012 1 C s
157 3.464863 8 H s 35 -3.154114 2 C s
53 -3.065237 2 C dxx 46 -2.808813 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515168D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.089573 2 C s 10 -5.125742 1 C s
26 -3.195876 1 C dxz 105 3.056050 4 C s
43 -2.656255 2 C s 55 -2.623740 2 C dxz
56 -2.597551 2 C dyy 166 1.902232 9 H s
58 -1.852030 2 C dzz 35 -1.825363 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534517D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.105604 2 C s 105 -10.474684 4 C s
14 3.640540 1 C s 43 2.989277 2 C s
10 2.928203 1 C s 54 -2.829278 2 C dxy
80 -2.818743 3 Cl s 41 -2.709638 2 C py
157 -2.675995 8 H s 11 -2.507111 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549527D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.102401 2 C s 43 -13.429849 2 C s
14 9.913120 1 C s 10 -7.519557 1 C s
35 -5.911367 2 C s 176 4.755210 10 H s
58 -4.669583 2 C dzz 6 4.476739 1 C s
56 -3.770944 2 C dyy 53 -3.335046 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.647623D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.251961 2 C s 136 5.247410 6 H s
109 -5.162753 4 C s 119 -4.565006 4 C dxx
176 -4.211184 10 H s 64 -3.874630 3 Cl s
57 -3.384912 2 C dyz 101 -3.145215 4 C s
10 -2.891772 1 C s 27 2.746983 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690339D+00
MO Center= -2.1D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.599272 1 C s 126 -4.646149 5 H s
80 -3.874280 3 Cl s 64 3.760565 3 Cl s
53 -3.461487 2 C dxx 101 3.456931 4 C s
54 3.422592 2 C dxy 6 3.391877 1 C s
123 -3.390864 4 C dyz 120 2.481499 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762417D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.057711 3 Cl s 39 -6.449118 2 C s
80 -5.524430 3 Cl s 95 -4.636226 3 Cl dzz
90 -4.597937 3 Cl dxx 93 -4.614289 3 Cl dyy
35 3.153014 2 C s 53 2.862244 2 C dxx
109 2.796563 4 C s 58 2.536633 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.248004D+00
MO Center= 4.5D-01, 9.1D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.227698 4 C s 43 -1.609242 2 C s
14 -1.518650 1 C s 74 -1.442455 3 Cl px
75 1.369923 3 Cl py 71 1.286055 3 Cl px
72 -1.223848 3 Cl py 78 -0.901919 3 Cl py
77 0.876608 3 Cl px 76 -0.775352 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260147D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.469989 2 C s 39 -2.539822 2 C s
76 1.522001 3 Cl pz 74 -1.406576 3 Cl px
14 -1.384759 1 C s 73 -1.359969 3 Cl pz
71 1.242242 3 Cl px 80 -1.158085 3 Cl s
109 -1.003533 4 C s 10 0.977808 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333054D+00
MO Center= 4.9D-01, 8.7D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689625 2 C s 39 3.204738 2 C s
105 -2.118968 4 C s 14 -2.086291 1 C s
10 -1.980894 1 C s 109 -1.770685 4 C s
85 1.170329 3 Cl dxy 6 0.857080 1 C s
46 0.773733 2 C pz 86 -0.769119 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.353830D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.168291 4 C s 43 2.084207 2 C s
10 1.867632 1 C s 109 -1.633410 4 C s
14 1.379743 1 C s 80 -1.124449 3 Cl s
40 1.014867 2 C px 46 0.967052 2 C pz
107 -0.960975 4 C py 41 -0.870374 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369090D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.863948 3 Cl s 75 1.595248 3 Cl py
109 -1.533556 4 C s 42 1.519584 2 C pz
76 1.271076 3 Cl pz 39 1.192282 2 C s
72 -1.193702 3 Cl py 45 -1.122458 2 C py
73 -0.931638 3 Cl pz 46 -0.841758 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431357D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.931922 2 C s 40 -1.522880 2 C px
10 -1.200730 1 C s 101 1.205070 4 C s
126 -1.090910 5 H s 86 1.078949 3 Cl dxz
136 -1.070058 6 H s 156 1.067864 8 H s
43 0.959668 2 C s 109 -0.941202 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467205D+00
MO Center= 4.2D-01, 7.5D-01, 4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.005406 2 C s 14 2.853737 1 C s
39 2.734508 2 C s 109 1.529323 4 C s
41 -1.239681 2 C py 46 1.165422 2 C pz
177 1.021532 10 H s 105 -1.004725 4 C s
42 0.932335 2 C pz 178 0.927926 10 H s
Vector 124 Occ=0.000000D+00 E= 2.578884D+00
MO Center= -9.7D-01, -1.3D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.324777 2 C s 109 -3.316206 4 C s
146 -2.669689 7 H s 176 2.368801 10 H s
156 2.332158 8 H s 13 -1.843961 1 C pz
42 1.762625 2 C pz 14 -1.677104 1 C s
39 -1.685144 2 C s 136 -1.327616 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602026D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.457426 3 Cl s 39 -3.879709 2 C s
43 -3.534454 2 C s 90 -1.763883 3 Cl dxx
63 -1.729644 3 Cl s 94 1.514022 3 Cl dyz
41 -1.339449 2 C py 88 -1.273938 3 Cl dyz
14 1.208827 1 C s 109 1.144478 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669157D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.448344 9 H s 109 -2.993390 4 C s
64 -2.837237 3 Cl s 136 -2.592050 6 H s
14 2.549845 1 C s 13 1.361039 1 C pz
80 1.324733 3 Cl s 45 -1.312112 2 C py
44 1.242077 2 C px 41 1.184930 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694587D+00
MO Center= 1.8D-01, -1.3D+00, 2.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.773099 5 H s 109 3.484767 4 C s
136 1.781025 6 H s 64 1.619737 3 Cl s
101 -1.534216 4 C s 128 -1.424470 5 H s
125 -1.184595 5 H s 108 -1.073068 4 C pz
80 -1.065951 3 Cl s 119 -1.061738 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743495D+00
MO Center= -2.3D-01, -7.1D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.992737 1 C s 10 -2.300757 1 C s
43 -2.196606 2 C s 146 2.127894 7 H s
156 1.392942 8 H s 39 1.365001 2 C s
136 -1.216491 6 H s 12 -0.978504 1 C py
44 0.800633 2 C px 104 0.766591 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779065D+00
MO Center= 2.6D-01, -9.4D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.554083 6 H s 176 2.485021 10 H s
43 2.434364 2 C s 126 -1.987549 5 H s
106 -1.851587 4 C px 146 -1.855067 7 H s
166 1.829613 9 H s 12 1.652046 1 C py
110 1.557657 4 C px 109 -1.217833 4 C s
Vector 130 Occ=0.000000D+00 E= 2.851784D+00
MO Center= -1.0D-01, -2.5D-01, -7.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.799162 10 H s 42 2.328298 2 C pz
14 1.948930 1 C s 106 1.760176 4 C px
136 -1.747239 6 H s 40 -1.687233 2 C px
41 -1.695600 2 C py 178 -1.614485 10 H s
156 -1.606259 8 H s 46 -1.569847 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873268D+00
MO Center= -3.3D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.378491 2 C s 14 5.294115 1 C s
136 2.820596 6 H s 166 2.669184 9 H s
126 2.499399 5 H s 101 -2.475791 4 C s
156 2.355519 8 H s 109 2.304488 4 C s
122 -1.762996 4 C dyy 6 -1.726250 1 C s
Vector 132 Occ=0.000000D+00 E= 2.942812D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.864632 8 H s 10 -2.565367 1 C s
43 -1.910020 2 C s 126 -1.876719 5 H s
166 1.801296 9 H s 14 1.612330 1 C s
105 1.307386 4 C s 6 -1.079306 1 C s
123 -1.044322 4 C dyz 146 0.967696 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029742D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.711792 7 H s 43 -2.428177 2 C s
109 1.676129 4 C s 136 1.683394 6 H s
12 -1.303514 1 C py 10 -1.286802 1 C s
105 -1.092985 4 C s 25 0.856164 1 C dxy
120 0.792920 4 C dxy 39 -0.751950 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085433D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.611460 2 C s 166 -2.144238 9 H s
28 1.332994 1 C dyz 156 1.212003 8 H s
13 -1.197753 1 C pz 176 1.077293 10 H s
26 1.052443 1 C dxz 80 -0.896924 3 Cl s
22 -0.851318 1 C dyz 17 0.837768 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141895D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.888085 2 C s 109 -1.341153 4 C s
156 1.310759 8 H s 14 -1.096187 1 C s
39 -1.095128 2 C s 126 0.956005 5 H s
26 0.853176 1 C dxz 20 -0.752643 1 C dxz
146 -0.703229 7 H s 41 0.697287 2 C py
Vector 136 Occ=0.000000D+00 E= 3.211170D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.811012 2 C s 126 2.009354 5 H s
123 1.488524 4 C dyz 105 -1.363983 4 C s
156 1.243437 8 H s 39 -1.189875 2 C s
146 1.180148 7 H s 6 -1.094284 1 C s
117 -1.042413 4 C dyz 121 0.961357 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.241076D+00
MO Center= 1.8D-01, -5.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.044705 2 C s 43 -2.859475 2 C s
35 -2.400565 2 C s 64 -1.906593 3 Cl s
53 -1.742897 2 C dxx 41 1.582753 2 C py
57 1.541914 2 C dyz 109 1.543364 4 C s
42 1.514394 2 C pz 101 1.492565 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253004D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.769374 1 C s 43 -2.264038 2 C s
40 1.746954 2 C px 120 -1.621548 4 C dxy
146 -1.535280 7 H s 109 1.362771 4 C s
106 -1.238703 4 C px 114 1.126983 4 C dxy
176 -1.015080 10 H s 166 -0.984792 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317231D+00
MO Center= -2.1D-01, -8.5D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.274717 2 C s 126 2.550649 5 H s
105 -1.655511 4 C s 42 1.516421 2 C pz
10 -1.289976 1 C s 156 -1.283673 8 H s
166 -1.278315 9 H s 136 1.255028 6 H s
43 1.217298 2 C s 176 1.197487 10 H s
Vector 140 Occ=0.000000D+00 E= 3.322425D+00
MO Center= -3.8D-01, -8.5D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.945850 1 C s 105 -3.540713 4 C s
109 2.765223 4 C s 11 2.747149 1 C px
40 2.515956 2 C px 43 -2.138305 2 C s
6 -1.783559 1 C s 101 1.775638 4 C s
39 -1.588532 2 C s 29 -1.535772 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.390890D+00
MO Center= 3.0D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.522194 8 H s 13 1.436467 1 C pz
105 1.355670 4 C s 42 -1.201704 2 C pz
9 1.065479 1 C pz 6 0.993412 1 C s
10 -0.967775 1 C s 146 -0.899835 7 H s
104 -0.890152 4 C pz 80 -0.846235 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404021D+00
MO Center= -5.9D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.827021 2 C s 109 -2.610743 4 C s
176 -2.222987 10 H s 42 -1.910085 2 C pz
136 -1.726285 6 H s 41 1.667850 2 C py
10 -1.558413 1 C s 11 -1.556572 1 C px
35 1.541447 2 C s 53 1.535751 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.414458D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.101722 2 C s 10 -2.642437 1 C s
40 -2.654066 2 C px 11 -2.034761 1 C px
105 -2.008747 4 C s 14 1.695905 1 C s
101 1.686033 4 C s 126 -1.455952 5 H s
24 -1.345686 1 C dxx 53 1.203323 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434850D+00
MO Center= -7.0D-01, -4.8D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.755174 2 C s 156 2.457696 8 H s
9 -2.171215 1 C pz 10 2.129283 1 C s
39 -1.746041 2 C s 57 1.719735 2 C dyz
11 1.485398 1 C px 40 1.332848 2 C px
13 -1.311950 1 C pz 166 -1.311236 9 H s
Vector 145 Occ=0.000000D+00 E= 3.452980D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.185610 2 C py 109 -1.879144 4 C s
43 1.563128 2 C s 12 -1.486850 1 C py
105 1.466907 4 C s 25 -1.448460 1 C dxy
26 -1.408023 1 C dxz 136 -1.168351 6 H s
39 -1.077389 2 C s 19 1.058709 1 C dxy
Vector 146 Occ=0.000000D+00 E= 3.477477D+00
MO Center= -3.7D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.195523 2 C s 109 3.674084 4 C s
43 -3.485030 2 C s 105 -3.006043 4 C s
176 2.888591 10 H s 42 2.368550 2 C pz
41 -2.094102 2 C py 58 -1.841070 2 C dzz
106 1.660968 4 C px 38 1.646306 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542447D+00
MO Center= -3.4D-01, -4.4D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.236199 2 C dxy 25 1.926151 1 C dxy
105 1.835667 4 C s 146 1.782326 7 H s
156 -1.696680 8 H s 39 -1.651786 2 C s
55 -1.535338 2 C dxz 107 1.480112 4 C py
8 -1.409860 1 C py 109 -1.231945 4 C s
Vector 148 Occ=0.000000D+00 E= 3.552932D+00
MO Center= -2.7D-01, -4.1D-01, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.226330 2 C s 176 -2.915906 10 H s
14 -2.833915 1 C s 6 2.816715 1 C s
40 2.458371 2 C px 166 -2.384798 9 H s
156 -2.263037 8 H s 105 -2.250014 4 C s
56 2.034862 2 C dyy 29 1.925633 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.568840D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.490043 2 C s 105 -2.857177 4 C s
39 2.759067 2 C s 166 2.569604 9 H s
28 -2.436534 1 C dyz 57 2.354053 2 C dyz
9 2.261365 1 C pz 156 -2.165696 8 H s
176 2.093074 10 H s 13 2.061369 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585019D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.924054 7 H s 166 -2.424674 9 H s
8 -2.351961 1 C py 55 2.246949 2 C dxz
12 -1.756451 1 C py 28 1.757732 1 C dyz
126 -1.703343 5 H s 39 1.325031 2 C s
25 1.275844 1 C dxy 26 1.176055 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615589D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.009382 2 C s 14 -3.573213 1 C s
136 -2.664557 6 H s 101 2.642221 4 C s
109 -2.583802 4 C s 119 2.335615 4 C dxx
176 -2.212545 10 H s 126 -1.910501 5 H s
58 1.884765 2 C dzz 54 1.791521 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694518D+00
MO Center= -6.7D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.098522 2 C dxy 120 2.001049 4 C dxy
136 1.886623 6 H s 102 -1.819838 4 C px
123 -1.689568 4 C dyz 126 -1.656568 5 H s
146 -1.662287 7 H s 119 -1.388365 4 C dxx
122 1.052869 4 C dyy 176 -0.977283 10 H s
Vector 153 Occ=0.000000D+00 E= 3.742665D+00
MO Center= -1.1D+00, -7.2D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.758878 2 C s 136 1.742251 6 H s
102 -1.584076 4 C px 120 1.386809 4 C dxy
123 -1.268183 4 C dyz 109 1.240587 4 C s
119 -1.090811 4 C dxx 146 -1.008403 7 H s
126 -0.987521 5 H s 105 -0.829364 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847056D+00
MO Center= -3.6D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.406822 2 C s 25 -0.832032 1 C dxy
39 0.759214 2 C s 176 -0.723417 10 H s
109 -0.692616 4 C s 136 0.609736 6 H s
102 -0.605546 4 C px 129 0.571131 5 H px
106 0.544250 4 C px 132 -0.543409 5 H px
Vector 155 Occ=0.000000D+00 E= 3.876000D+00
MO Center= -7.6D-01, -6.5D-01, -7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.519695 1 C s 109 -1.526210 4 C s
39 -1.363949 2 C s 105 1.318924 4 C s
11 -1.253392 1 C px 57 1.223438 2 C dyz
136 -1.148550 6 H s 157 -1.144818 8 H s
110 1.091352 4 C px 46 1.061795 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.893632D+00
MO Center= 6.1D-01, -1.8D+00, 4.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.571860 2 C s 39 1.371271 2 C s
109 -1.269178 4 C s 80 -1.122081 3 Cl s
10 -1.048258 1 C s 64 -0.820979 3 Cl s
141 0.731831 6 H pz 11 -0.675203 1 C px
144 -0.654194 6 H pz 108 0.637910 4 C pz
Vector 157 Occ=0.000000D+00 E= 3.901531D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.256309 2 C s 14 -1.497215 1 C s
39 -1.094057 2 C s 44 -0.930048 2 C px
121 -0.850586 4 C dxz 80 -0.740908 3 Cl s
141 -0.724666 6 H pz 46 0.653180 2 C pz
144 0.638229 6 H pz 115 0.601660 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941478D+00
MO Center= -1.1D+00, -2.9D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.067517 6 H s 42 1.004503 2 C pz
109 -0.973310 4 C s 46 0.848665 2 C pz
176 0.839964 10 H s 177 0.813609 10 H s
119 -0.796928 4 C dxx 40 -0.786670 2 C px
64 -0.783767 3 Cl s 39 0.710192 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961650D+00
MO Center= -9.6D-01, -5.3D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.305082 1 C s 43 -1.983156 2 C s
11 -1.122198 1 C px 39 -1.118172 2 C s
126 -1.071146 5 H s 44 0.971799 2 C px
64 0.955878 3 Cl s 105 0.958968 4 C s
6 0.919204 1 C s 147 -0.891476 7 H s
Vector 160 Occ=0.000000D+00 E= 4.006216D+00
MO Center= -3.5D-01, 8.2D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.898871 2 C s 41 1.276224 2 C py
40 1.243565 2 C px 14 -1.157692 1 C s
166 0.835355 9 H s 10 0.694270 1 C s
64 -0.695592 3 Cl s 119 0.685323 4 C dxx
136 -0.668145 6 H s 120 -0.653890 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.012842D+00
MO Center= -4.2D-01, -8.9D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.665373 2 C s 105 -1.822081 4 C s
43 -1.632713 2 C s 14 1.287790 1 C s
107 -1.074091 4 C py 101 0.901919 4 C s
35 -0.882532 2 C s 13 0.825894 1 C pz
109 0.784954 4 C s 122 0.720816 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044965D+00
MO Center= -1.2D+00, -3.7D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.816274 4 C s 39 -1.494113 2 C s
42 -0.972688 2 C pz 12 0.945456 1 C py
28 0.830029 1 C dyz 107 0.830560 4 C py
106 -0.779847 4 C px 54 -0.706774 2 C dxy
160 0.691733 8 H py 163 -0.692111 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054562D+00
MO Center= -4.0D-01, -6.6D-02, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.165984 4 C s 41 1.842926 2 C py
10 -1.496103 1 C s 40 -1.181993 2 C px
43 -0.979213 2 C s 182 0.851155 10 H px
107 0.838516 4 C py 39 -0.826143 2 C s
179 -0.775851 10 H px 42 -0.708118 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.085643D+00
MO Center= -6.0D-01, -1.2D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.996170 2 C s 105 -2.362775 4 C s
10 -1.561874 1 C s 107 -1.426794 4 C py
12 1.156618 1 C py 106 1.040736 4 C px
35 -0.889693 2 C s 41 -0.884377 2 C py
40 -0.668575 2 C px 101 0.665880 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185835D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.307047 2 C s 105 -2.316081 4 C s
10 -1.946559 1 C s 11 -1.445046 1 C px
126 1.161685 5 H s 40 1.140256 2 C px
121 1.105462 4 C dxz 103 0.842866 4 C py
55 -0.781903 2 C dxz 172 0.698269 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213731D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.512526 2 C s 39 2.719847 2 C s
64 -2.412885 3 Cl s 105 -2.235886 4 C s
136 2.218792 6 H s 109 -2.131494 4 C s
119 -1.446909 4 C dxx 14 1.325951 1 C s
126 1.301356 5 H s 121 1.229441 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494676D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.099771 2 C s 80 -2.499185 3 Cl s
14 2.333916 1 C s 109 -1.934810 4 C s
177 -1.282521 10 H s 126 -1.126095 5 H s
105 1.106900 4 C s 6 1.079136 1 C s
136 -1.082315 6 H s 157 -0.910544 8 H s
Vector 168 Occ=0.000000D+00 E= 4.507231D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.273579 3 Cl s 63 6.720394 3 Cl s
90 -4.356648 3 Cl dxx 93 -4.307572 3 Cl dyy
95 -4.287597 3 Cl dzz 62 -3.730450 3 Cl s
109 3.555779 4 C s 89 -3.185918 3 Cl dzz
80 -3.161309 3 Cl s 84 -3.175785 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 4.752840D+00
MO Center= -1.5D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.344243 2 C s 36 -1.500202 2 C px
7 -1.257708 1 C px 80 -1.201104 3 Cl s
64 1.184666 3 Cl s 40 -1.064569 2 C px
103 0.978220 4 C py 6 -0.936802 1 C s
14 -0.925430 1 C s 24 -0.903672 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892736D+00
MO Center= 2.3D-01, -1.3D+00, -3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.736932 2 C s 14 -1.679876 1 C s
109 -1.234302 4 C s 103 -1.080760 4 C py
127 0.958079 5 H s 37 -0.914959 2 C py
114 0.835986 4 C dxy 80 -0.823374 3 Cl s
104 0.802890 4 C pz 56 0.781751 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923514D+00
MO Center= 5.2D-01, -9.6D-01, -5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.086927 2 C s 14 -1.102928 1 C s
110 -1.075277 4 C px 102 1.043440 4 C px
137 1.046697 6 H s 177 -1.022478 10 H s
46 -0.987628 2 C pz 37 -0.886085 2 C py
178 -0.868891 10 H s 139 0.843372 6 H px
Vector 172 Occ=0.000000D+00 E= 4.970228D+00
MO Center= -1.6D+00, -5.3D-01, -8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.426513 4 C s 166 -1.154265 9 H s
22 1.126198 1 C dyz 9 -1.109730 1 C pz
64 1.106240 3 Cl s 126 0.993205 5 H s
8 -0.925065 1 C py 55 -0.852320 2 C dxz
176 -0.810779 10 H s 167 0.720270 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989963D+00
MO Center= -1.5D+00, -1.4D-01, -4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.527638 2 C s 109 -2.143698 4 C s
8 1.161750 1 C py 54 1.081268 2 C dxy
146 -1.078828 7 H s 9 -0.937080 1 C pz
150 0.822098 7 H py 39 -0.795147 2 C s
55 -0.780510 2 C dxz 156 0.743987 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615534D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.736466 2 C s 101 5.306892 4 C s
43 -4.180047 2 C s 35 3.865307 2 C s
105 3.420654 4 C s 116 -2.349600 4 C dyy
113 -2.336277 4 C dxx 118 -2.336494 4 C dzz
50 -2.225095 2 C dyy 47 -2.198785 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694657D+00
MO Center= -1.4D+00, -3.1D-01, -6.0D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.626178 1 C s 6 6.268413 1 C s
18 -3.033375 1 C dxx 21 -3.034322 1 C dyy
23 -3.039688 1 C dzz 39 2.516642 2 C s
27 -2.456582 1 C dyy 24 -2.390349 1 C dxx
29 -2.373122 1 C dzz 43 -2.038998 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749341D+00
MO Center= 1.0D-01, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.927052 2 C s 105 -5.513282 4 C s
101 -4.100057 4 C s 35 3.836316 2 C s
10 -3.419709 1 C s 52 -2.161913 2 C dzz
109 2.147629 4 C s 50 -2.130585 2 C dyy
47 -2.117778 2 C dxx 58 -2.114768 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418415D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.060666 3 Cl s 63 4.922850 3 Cl s
61 -3.140309 3 Cl s 84 -2.625948 3 Cl dxx
87 -2.628989 3 Cl dyy 89 -2.628270 3 Cl dzz
90 -2.041491 3 Cl dxx 93 -2.027795 3 Cl dyy
95 -2.029315 3 Cl dzz 109 1.529281 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582368D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.650413 3 Cl pz 67 2.628888 3 Cl pz
69 -2.199535 3 Cl py 66 -2.181516 3 Cl py
73 -1.889278 3 Cl pz 43 1.693205 2 C s
72 1.565660 3 Cl py 109 -1.066156 4 C s
76 1.027937 3 Cl pz 75 -0.852126 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584534D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.229454 3 Cl px 65 3.203690 3 Cl px
71 -2.303383 3 Cl px 74 1.257123 3 Cl px
69 -1.104442 3 Cl py 66 -1.095721 3 Cl py
72 0.788856 3 Cl py 77 -0.599168 3 Cl px
70 -0.558454 3 Cl pz 67 -0.554080 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.682562D+01
MO Center= 5.4D-01, 1.0D+00, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496207 3 Cl py 69 2.493302 3 Cl py
67 2.209333 3 Cl pz 70 2.206582 3 Cl pz
39 1.941224 2 C s 72 -1.924910 3 Cl py
73 -1.705975 3 Cl pz 43 -1.367106 2 C s
75 1.351709 3 Cl py 65 1.234510 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445570D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.966233 4 C s 101 5.594367 4 C s
39 5.419759 2 C s 97 -3.962063 4 C s
43 -3.873330 2 C s 116 -2.422281 4 C dyy
118 -2.413248 4 C dzz 14 2.383660 1 C s
113 -2.390618 4 C dxx 96 2.241536 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482888D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.679315 1 C s 6 5.465870 1 C s
2 -4.173347 1 C s 39 3.259034 2 C s
105 -3.186929 4 C s 24 -2.594106 1 C dxx
18 -2.562207 1 C dxx 21 -2.537078 1 C dyy
23 -2.548403 1 C dzz 27 -2.537674 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524186D+01
MO Center= -1.3D-01, -4.8D-01, -5.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.462650 2 C s 10 -5.163407 1 C s
105 -4.947573 4 C s 35 4.086253 2 C s
43 -3.951738 2 C s 31 -3.915198 2 C s
58 -3.037828 2 C dzz 53 -2.915795 2 C dxx
56 -2.897977 2 C dyy 109 2.896407 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979278 3 Cl s 61 -1.767050 3 Cl s
59 -1.555154 3 Cl s 64 1.133629 3 Cl s
63 1.098735 3 Cl s 62 0.780922 3 Cl s
84 -0.620451 3 Cl dxx 87 -0.620983 3 Cl dyy
89 -0.620854 3 Cl dzz 90 -0.452737 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.961 0.968 0.972 0.967 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.835 0.626 0.883 0.921 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.878 0.886 0.993 0.987 0.992 0.986 0.993 0.993 0.974 0.959
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.980 0.978 0.968 0.870 0.908 0.993 0.993 0.975
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.941 0.826 0.863 0.709 0.690 0.850 0.581 0.861 0.849 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.654 0.736 0.945 0.983 0.991 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.998 0.990 0.996 0.996 0.986 0.985 0.986 0.965 0.973
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.839 0.843
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.968 0.978
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.980 0.979 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.954 0.917 0.855 0.952 0.940
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.957 0.777 0.757 0.723 0.757
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.926 0.978 0.964 0.967 0.996 0.994 0.972 0.967 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.921 0.848 0.916 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.998 0.998 0.999 0.948 0.948 0.988 0.989 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10244279 y = 0.13609261 z = 0.09839641
moments of inertia (a.u.)
------------------
385.787719539418 -42.977629819348 -91.145208718351
-42.977629819348 315.257678606316 -114.834416041871
-91.145208718351 -114.834416041871 478.254613201170
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.323887 -0.710594 0.333150 0.053558
1 0 1 0 -0.641162 0.804050 -1.350693 -0.094519
1 0 0 1 -0.558012 -0.185255 -0.410168 0.037412
2 2 0 0 -23.884573 -76.160894 -74.179404 126.455725
2 1 1 0 -0.713135 -8.576552 -10.665087 18.528504
2 1 0 1 -0.435767 -24.979746 -24.781684 49.325663
2 0 2 0 -24.899804 -94.175088 -84.219972 153.495256
2 0 1 1 -0.923218 -30.105299 -27.541267 56.723348
2 0 0 2 -24.510142 -45.870028 -43.613209 64.973095
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.903004 -0.522822 -1.164358 -0.000423 -0.000181 -0.000114
2 C -0.039007 -0.556881 -1.113532 0.000301 -0.000030 0.000136
3 Cl 1.043625 1.931401 1.305634 0.000068 0.000326 0.000090
4 C 1.131481 -2.930274 -0.367256 -0.000190 -0.000149 -0.000179
5 H 0.170941 -4.182770 0.955635 -0.000032 -0.000037 0.000007
6 H 3.097758 -3.317039 -0.830369 0.000117 0.000052 -0.000064
7 H -3.621355 1.374965 -1.579874 0.000088 -0.000032 0.000009
8 H -3.681475 -1.141741 0.655471 0.000067 0.000077 -0.000082
9 H -3.574596 -1.821919 -2.642270 0.000118 0.000089 0.000080
10 H 0.783840 0.220028 -2.846082 -0.000115 -0.000114 0.000118
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.20 |
----------------------------------------
| WALL | 0.06 | 35.19 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -577.77016766 -3.0D-04 0.00030 0.00008 0.00831 0.01986 435.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51591 0.00015
2 Stretch 1 7 1.09608 -0.00006
3 Stretch 1 8 1.09743 -0.00012
4 Stretch 1 9 1.10024 -0.00015
5 Stretch 2 3 1.92376 0.00030
6 Stretch 2 4 1.45499 0.00001
7 Stretch 2 10 1.09508 -0.00019
8 Stretch 4 5 1.08983 0.00004
9 Stretch 4 6 1.08840 0.00012
10 Bend 1 2 3 107.54202 -0.00002
11 Bend 1 2 4 116.14756 -0.00004
12 Bend 1 2 10 112.22336 -0.00001
13 Bend 2 1 7 111.17301 -0.00005
14 Bend 2 1 8 110.86528 0.00000
15 Bend 2 1 9 109.15474 -0.00004
16 Bend 2 4 5 120.05036 0.00003
17 Bend 2 4 6 120.54260 -0.00006
18 Bend 3 2 4 106.46525 0.00012
19 Bend 3 2 10 100.47177 -0.00003
20 Bend 4 2 10 112.45983 -0.00002
21 Bend 5 4 6 118.43439 0.00003
22 Bend 7 1 8 108.61995 0.00002
23 Bend 7 1 9 108.53341 0.00004
24 Bend 8 1 9 108.42324 0.00004
25 Torsion 1 2 4 5 -30.66576 -0.00004
26 Torsion 1 2 4 6 160.79291 -0.00004
27 Torsion 3 2 1 7 55.84301 -0.00005
28 Torsion 3 2 1 8 -65.09252 -0.00005
29 Torsion 3 2 1 9 175.53826 -0.00006
30 Torsion 3 2 4 5 89.01847 0.00001
31 Torsion 3 2 4 6 -79.52286 0.00001
32 Torsion 4 2 1 7 174.94266 0.00007
33 Torsion 4 2 1 8 54.00713 0.00008
34 Torsion 4 2 1 9 -65.36208 0.00006
35 Torsion 5 4 2 10 -161.87906 0.00004
36 Torsion 6 4 2 10 29.57961 0.00004
37 Torsion 7 1 2 10 -53.73329 -0.00000
38 Torsion 8 1 2 10 -174.66882 0.00000
39 Torsion 9 1 2 10 65.96196 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 435.5
Time prior to 1st pass: 435.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701685838 -7.32D+02 1.24D-05 7.35D-07 453.4
9.79D-06 6.65D-07
d= 0,ls=0.0,diis 2 -577.7701692032 -6.19D-07 8.49D-06 8.07D-08 471.3
8.20D-06 8.26D-08
Total DFT energy = -577.770169203210
One electron energy = -1099.077400126772
Coulomb energy = 413.364367328097
Exchange-Corr. energy = -46.325019740735
Nuclear repulsion energy = 154.267883336200
Numeric. integr. density = 40.999988460660
Total iterative time = 35.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006723D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958874D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093111 2 C s 43 -0.037306 2 C s
35 0.026422 2 C s 53 -0.026225 2 C dxx
56 -0.025614 2 C dyy 58 -0.025209 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919159D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068584 4 C s 101 0.037243 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894784D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451068 1 C s
10 0.070583 1 C s 6 0.035368 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164744D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499590 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991881D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.912588 3 Cl py 67 0.774493 3 Cl pz
65 0.290675 3 Cl px 69 0.246199 3 Cl py
70 0.208946 3 Cl pz 68 0.078423 3 Cl px
72 0.040549 3 Cl py 73 0.034408 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980570D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.761247 3 Cl py 65 0.747076 3 Cl px
67 0.616609 3 Cl pz 69 -0.205302 3 Cl py
68 0.201483 3 Cl px 70 0.166297 3 Cl pz
72 -0.033526 3 Cl py 71 0.032892 3 Cl px
73 0.027148 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979883D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.935525 3 Cl px 67 -0.733164 3 Cl pz
66 0.324248 3 Cl py 68 0.252302 3 Cl px
70 -0.197726 3 Cl pz 69 0.087447 3 Cl py
71 0.041161 3 Cl px 73 -0.032267 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.808883D-01
MO Center= 1.1D-01, 4.4D-02, -6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437718 3 Cl s 35 0.321974 2 C s
62 -0.243018 3 Cl s 101 0.181199 4 C s
64 0.156372 3 Cl s 6 0.153151 1 C s
61 -0.134521 3 Cl s 31 -0.109972 2 C s
30 -0.074700 2 C s 80 0.068424 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929585D-01
MO Center= 8.2D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558502 3 Cl s 62 -0.308119 3 Cl s
64 0.228368 3 Cl s 6 -0.202019 1 C s
101 -0.200618 4 C s 35 -0.171921 2 C s
61 -0.169881 3 Cl s 43 0.110841 2 C s
109 -0.088708 4 C s 60 0.082848 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.387128D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341808 4 C s 6 0.336763 1 C s
2 -0.120005 1 C s 97 0.116868 4 C s
10 0.113450 1 C s 105 -0.107698 4 C s
36 -0.103430 2 C px 1 -0.081428 1 C s
146 0.080953 7 H s 96 0.078980 4 C s
Vector 12 Occ=1.000000D+00 E=-5.322638D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328579 2 C s 101 -0.218517 4 C s
6 -0.161570 1 C s 63 -0.158589 3 Cl s
176 0.133958 10 H s 175 0.107415 10 H s
126 -0.105916 5 H s 31 -0.102605 2 C s
64 -0.102433 3 Cl s 103 0.094671 4 C py
Vector 13 Occ=1.000000D+00 E=-4.410659D-01
MO Center= 4.2D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182124 4 C px 136 0.160419 6 H s
38 -0.149403 2 C pz 43 0.148727 2 C s
98 0.129041 4 C px 176 0.116629 10 H s
135 0.114344 6 H s 34 -0.102678 2 C pz
146 0.101617 7 H s 9 -0.098713 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079636D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170134 1 C py 37 0.165837 2 C py
166 -0.158108 9 H s 64 -0.145678 3 Cl s
76 -0.144568 3 Cl pz 75 -0.137307 3 Cl py
4 0.119444 1 C py 63 -0.116167 3 Cl s
74 -0.112133 3 Cl px 9 0.108166 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973517D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186418 4 C py 126 -0.162095 5 H s
36 0.158838 2 C px 7 -0.141421 1 C px
156 0.140545 8 H s 99 0.127852 4 C py
125 -0.117666 5 H s 75 -0.116440 3 Cl py
38 0.109545 2 C pz 9 0.107950 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493043D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170302 2 C px 7 0.163921 1 C px
75 0.143443 3 Cl py 9 0.136875 1 C pz
102 0.132683 4 C px 136 0.130129 6 H s
40 -0.121567 2 C px 104 -0.120667 4 C pz
76 0.117924 3 Cl pz 32 -0.114264 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396991D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195494 1 C py 146 0.175953 7 H s
76 0.158299 3 Cl pz 156 -0.149225 8 H s
37 -0.145717 2 C py 4 0.140185 1 C py
12 0.136069 1 C py 43 -0.126804 2 C s
145 0.124345 7 H s 103 0.120813 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318138D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.212910 3 Cl py 9 0.150729 1 C pz
166 -0.148813 9 H s 66 -0.135796 3 Cl py
38 -0.132475 2 C pz 102 -0.130431 4 C px
156 0.124605 8 H s 5 0.107776 1 C pz
176 0.108312 10 H s 43 0.107724 2 C s
Vector 19 Occ=1.000000D+00 E=-2.634878D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.352746 3 Cl px 76 0.286130 3 Cl pz
75 -0.271717 3 Cl py 77 0.228065 3 Cl px
65 -0.218641 3 Cl px 78 -0.183800 3 Cl py
79 0.180851 3 Cl pz 67 -0.178365 3 Cl pz
66 0.167092 3 Cl py 71 0.163317 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.559968D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.399558 3 Cl px 76 -0.333738 3 Cl pz
77 0.264714 3 Cl px 65 -0.247179 3 Cl px
79 -0.222289 3 Cl pz 67 0.206351 3 Cl pz
71 0.184934 3 Cl px 75 0.161123 3 Cl py
73 -0.154349 3 Cl pz 176 -0.115171 10 H s
Vector 21 Occ=1.000000D+00 E=-2.008634D-01
MO Center= 5.3D-01, -9.3D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302523 4 C pz 108 0.301179 4 C pz
75 0.293019 3 Cl py 43 0.265589 2 C s
78 0.209971 3 Cl py 80 -0.196115 3 Cl s
107 0.193481 4 C py 100 0.191695 4 C pz
103 0.192218 4 C py 66 -0.179449 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.179884D-02
MO Center= 2.2D-01, 2.1D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.128333 2 C s 80 -1.485904 3 Cl s
45 0.703844 2 C py 46 0.586531 2 C pz
178 -0.525693 10 H s 39 0.451525 2 C s
83 0.445024 3 Cl pz 82 0.392185 3 Cl py
44 0.377393 2 C px 41 0.337655 2 C py
Vector 23 Occ=0.000000D+00 E=-1.953602D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.489561 1 C s 168 -1.125131 9 H s
109 1.055837 4 C s 178 -1.016035 10 H s
128 -0.735893 5 H s 138 -0.734480 6 H s
43 -0.717749 2 C s 44 0.713155 2 C px
46 -0.653840 2 C pz 148 -0.550239 7 H s
Vector 24 Occ=0.000000D+00 E= 2.532021D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.479142 10 H s 43 2.318723 2 C s
14 -1.800082 1 C s 128 1.576946 5 H s
158 1.140983 8 H s 46 -0.946163 2 C pz
109 -0.697130 4 C s 177 -0.558292 10 H s
45 0.546821 2 C py 39 0.317729 2 C s
Vector 25 Occ=0.000000D+00 E= 4.416481D-03
MO Center= -6.3D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.249459 1 C s 109 -1.989522 4 C s
138 1.975816 6 H s 43 -1.394907 2 C s
148 -1.310254 7 H s 128 0.927847 5 H s
158 -0.920370 8 H s 168 -0.740655 9 H s
110 -0.626447 4 C px 44 0.485388 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235298D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.943816 9 H s 148 -2.139784 7 H s
158 -1.070058 8 H s 16 1.028832 1 C py
109 0.939716 4 C s 43 -0.922765 2 C s
14 -0.880213 1 C s 44 -0.882588 2 C px
80 0.767495 3 Cl s 17 0.670268 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295443D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132987 2 C s 14 -4.502595 1 C s
109 -3.814740 4 C s 138 3.387350 6 H s
178 -2.864568 10 H s 128 -2.501513 5 H s
148 1.576696 7 H s 112 1.471494 4 C pz
46 -1.426025 2 C pz 15 -1.398920 1 C px
Vector 28 Occ=0.000000D+00 E= 4.220246D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.599123 2 C s 128 3.566161 5 H s
148 3.362203 7 H s 158 -3.361983 8 H s
109 -3.227781 4 C s 138 -3.061556 6 H s
110 2.614327 4 C px 16 -1.755205 1 C py
44 -1.310225 2 C px 46 1.161313 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.261550D-02
MO Center= 8.2D-02, 9.7D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.084568 2 C s 109 -6.939512 4 C s
14 -5.129163 1 C s 168 -3.721903 9 H s
178 3.043762 10 H s 46 2.586746 2 C pz
158 2.492285 8 H s 17 -2.261798 1 C pz
45 -2.045694 2 C py 15 -1.940860 1 C px
Vector 30 Occ=0.000000D+00 E= 6.553917D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.144641 2 C s 14 -7.627977 1 C s
109 -4.335814 4 C s 44 -3.830550 2 C px
15 -2.906618 1 C px 178 2.350218 10 H s
80 -2.138074 3 Cl s 46 2.071644 2 C pz
128 2.055826 5 H s 110 2.008392 4 C px
Vector 31 Occ=0.000000D+00 E= 6.740639D-02
MO Center= -3.7D-01, -8.3D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.313040 2 C s 109 -6.876291 4 C s
14 -6.738643 1 C s 45 -4.229593 2 C py
158 2.368980 8 H s 16 2.204627 1 C py
111 -2.118312 4 C py 44 -1.791900 2 C px
178 1.777545 10 H s 110 1.596599 4 C px
Vector 32 Occ=0.000000D+00 E= 8.131971D-02
MO Center= -6.1D-03, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.759260 2 C s 14 -8.712601 1 C s
109 -6.876932 4 C s 15 -2.964367 1 C px
46 2.826678 2 C pz 178 2.797899 10 H s
138 -2.436891 6 H s 110 2.245737 4 C px
111 -2.207218 4 C py 45 -2.180409 2 C py
Vector 33 Occ=0.000000D+00 E= 8.740234D-02
MO Center= 6.0D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.849679 4 C s 45 4.209964 2 C py
44 -4.182694 2 C px 14 -3.834904 1 C s
43 -2.512550 2 C s 128 -1.928609 5 H s
105 1.444617 4 C s 158 1.361834 8 H s
16 -1.287223 1 C py 138 1.156190 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033677D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.561778 4 C s 43 -9.258502 2 C s
46 -6.126303 2 C pz 14 -6.021652 1 C s
44 -4.885567 2 C px 45 4.776913 2 C py
80 4.336931 3 Cl s 111 3.538928 4 C py
15 -3.403070 1 C px 158 -2.884226 8 H s
Vector 35 Occ=0.000000D+00 E= 1.049968D-01
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.316662 1 C s 109 -6.117151 4 C s
44 5.672093 2 C px 111 -3.772707 4 C py
112 3.069190 4 C pz 128 -2.750102 5 H s
15 2.434638 1 C px 46 -2.355502 2 C pz
45 -2.242638 2 C py 178 -2.039558 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077708D-01
MO Center= -6.0D-01, -3.3D-02, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.453019 1 C s 43 -9.401261 2 C s
45 -4.589253 2 C py 80 4.174071 3 Cl s
168 -2.357228 9 H s 83 -1.697624 3 Cl pz
178 1.663254 10 H s 138 -1.587799 6 H s
15 1.501153 1 C px 16 1.291166 1 C py
Vector 37 Occ=0.000000D+00 E= 1.107040D-01
MO Center= 4.6D-01, 3.4D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.179205 2 C s 80 -7.051905 3 Cl s
109 -4.748293 4 C s 46 3.875545 2 C pz
138 -2.750487 6 H s 105 -2.643803 4 C s
82 2.229959 3 Cl py 17 -2.115697 1 C pz
83 2.110221 3 Cl pz 110 1.921665 4 C px
Vector 38 Occ=0.000000D+00 E= 1.150265D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.559067 4 C s 43 -9.085165 2 C s
14 -8.449284 1 C s 44 -7.210952 2 C px
111 5.061310 4 C py 46 -2.875843 2 C pz
80 2.760559 3 Cl s 16 -2.727507 1 C py
15 -2.465228 1 C px 138 -2.087742 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235305D-01
MO Center= -9.8D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.886660 1 C s 43 -10.833215 2 C s
128 -5.730083 5 H s 109 5.332884 4 C s
178 4.120639 10 H s 44 3.897692 2 C px
111 -2.514215 4 C py 110 -1.848342 4 C px
158 -1.857372 8 H s 112 1.612114 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273116D-01
MO Center= -3.6D-01, -1.0D+00, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.746866 1 C s 138 4.754368 6 H s
158 -4.468302 8 H s 148 -3.299189 7 H s
110 -3.169466 4 C px 15 -3.065864 1 C px
128 2.859660 5 H s 109 -2.680905 4 C s
111 2.183800 4 C py 105 1.558273 4 C s
Vector 41 Occ=0.000000D+00 E= 1.366039D-01
MO Center= 4.3D-02, -5.2D-01, 9.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.006747 1 C s 109 -12.512394 4 C s
44 9.156172 2 C px 15 5.482013 1 C px
46 -5.318267 2 C pz 178 -4.558341 10 H s
111 -3.782703 4 C py 148 3.645643 7 H s
112 3.461603 4 C pz 43 -3.229006 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398107D-01
MO Center= -4.3D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.454281 2 C s 14 -20.318309 1 C s
138 6.919807 6 H s 128 -6.487180 5 H s
15 -5.582281 1 C px 110 -5.166901 4 C px
178 -4.423958 10 H s 109 -3.651607 4 C s
112 3.667231 4 C pz 158 2.072861 8 H s
Vector 43 Occ=0.000000D+00 E= 1.468141D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.312719 4 C s 43 -8.921591 2 C s
168 6.739804 9 H s 110 -6.326236 4 C px
148 -5.983704 7 H s 46 -5.904283 2 C pz
16 5.178299 1 C py 138 5.185677 6 H s
128 -4.103340 5 H s 178 -3.618732 10 H s
Vector 44 Occ=0.000000D+00 E= 1.529972D-01
MO Center= -1.4D+00, -3.6D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.507258 2 C s 109 -18.079961 4 C s
14 -17.029482 1 C s 158 -7.159805 8 H s
80 -6.497816 3 Cl s 44 -5.108683 2 C px
17 5.059369 1 C pz 168 4.655141 9 H s
148 4.488182 7 H s 110 4.049806 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636681D-01
MO Center= -6.3D-01, -3.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.004314 2 C s 109 -14.523111 4 C s
14 -9.984087 1 C s 45 -5.058059 2 C py
46 4.782608 2 C pz 178 4.284706 10 H s
111 -3.436536 4 C py 158 2.560361 8 H s
128 -2.248583 5 H s 138 2.056009 6 H s
Vector 46 Occ=0.000000D+00 E= 1.783599D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.775536 1 C s 43 -12.554201 2 C s
44 10.115888 2 C px 109 -6.516960 4 C s
45 -5.531337 2 C py 15 4.815143 1 C px
80 3.542384 3 Cl s 112 3.311512 4 C pz
128 -3.175968 5 H s 127 -2.930209 5 H s
Vector 47 Occ=0.000000D+00 E= 1.913992D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.544236 2 C s 109 -21.225455 4 C s
14 -18.434794 1 C s 110 8.530737 4 C px
46 7.289160 2 C pz 44 -5.732415 2 C px
45 -5.306886 2 C py 138 -5.291490 6 H s
80 -5.219770 3 Cl s 15 -4.603520 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151196D-01
MO Center= 3.4D-01, -4.5D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.981993 4 C s 80 -18.209886 3 Cl s
45 9.918837 2 C py 43 -6.354775 2 C s
46 4.806935 2 C pz 82 4.109809 3 Cl py
111 4.054069 4 C py 168 3.956158 9 H s
83 3.798977 3 Cl pz 64 3.498906 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.326123D-01
MO Center= 1.8D-01, -6.4D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.650046 2 C s 109 -12.335500 4 C s
44 7.595711 2 C px 80 -6.425043 3 Cl s
111 -5.285302 4 C py 128 -4.564649 5 H s
112 4.168699 4 C pz 16 3.421379 1 C py
45 -3.384819 2 C py 110 -2.926425 4 C px
Vector 50 Occ=0.000000D+00 E= 2.501583D-01
MO Center= -5.5D-01, -3.9D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.107907 2 C s 14 -23.727947 1 C s
109 -10.791851 4 C s 10 -7.850468 1 C s
39 7.196461 2 C s 178 -5.792571 10 H s
177 -3.904348 10 H s 148 3.612375 7 H s
105 -3.326077 4 C s 157 3.232160 8 H s
Vector 51 Occ=0.000000D+00 E= 2.536800D-01
MO Center= -3.5D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.603791 4 C s 110 -9.674043 4 C px
14 -8.413299 1 C s 46 -6.950224 2 C pz
138 6.242071 6 H s 43 -5.626151 2 C s
45 4.792643 2 C py 15 -4.468045 1 C px
137 3.668974 6 H s 178 -3.596858 10 H s
Vector 52 Occ=0.000000D+00 E= 2.939558D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.903938 2 C s 109 -19.306608 4 C s
80 -17.342056 3 Cl s 46 6.989381 2 C pz
14 5.787783 1 C s 157 -5.018067 8 H s
177 -4.837316 10 H s 111 -4.163653 4 C py
110 3.653446 4 C px 167 -3.465575 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537412D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.068355 2 C s 10 5.846831 1 C s
105 -5.409814 4 C s 14 4.705122 1 C s
44 3.282654 2 C px 109 2.938047 4 C s
110 -2.772060 4 C px 80 2.313622 3 Cl s
167 -2.256354 9 H s 46 -2.023102 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594923D-01
MO Center= 3.6D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.587692 2 C s 80 -5.622837 3 Cl s
105 -5.274349 4 C s 46 3.759137 2 C pz
109 -3.517678 4 C s 14 -2.799586 1 C s
44 -2.524266 2 C px 10 -2.459059 1 C s
82 2.345998 3 Cl py 101 1.884143 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828168D-01
MO Center= 4.6D-01, 8.9D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.085871 2 C s 109 -5.687981 4 C s
39 -5.551091 2 C s 14 -4.323447 1 C s
64 3.658419 3 Cl s 46 -3.206459 2 C pz
178 -3.188101 10 H s 105 2.761246 4 C s
44 2.275784 2 C px 138 2.194956 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938605D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.275146 4 C s 43 -15.687272 2 C s
45 4.238685 2 C py 110 -3.730119 4 C px
46 -3.629905 2 C pz 10 3.580558 1 C s
157 2.843088 8 H s 158 2.666362 8 H s
17 -2.526988 1 C pz 128 -2.450142 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973744D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.809558 1 C s 43 4.816936 2 C s
128 4.505230 5 H s 80 -4.126822 3 Cl s
110 4.092509 4 C px 39 -3.747044 2 C s
138 -3.557482 6 H s 112 -3.443627 4 C pz
147 -3.225666 7 H s 44 -3.172656 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131863D-01
MO Center= 8.5D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.400347 1 C s 43 -7.862710 2 C s
109 6.093312 4 C s 39 4.944378 2 C s
10 -4.198562 1 C s 46 -3.112344 2 C pz
105 -2.633216 4 C s 44 2.493233 2 C px
64 -2.109673 3 Cl s 178 -2.114476 10 H s
Vector 59 Occ=0.000000D+00 E= 4.268938D-01
MO Center= -3.4D-01, 8.2D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.891756 4 C s 14 8.444664 1 C s
10 -5.307068 1 C s 44 4.572301 2 C px
105 2.542136 4 C s 15 2.077653 1 C px
45 -1.841696 2 C py 64 1.733620 3 Cl s
40 -1.671808 2 C px 16 1.618889 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354451D-01
MO Center= 4.1D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.430455 4 C s 39 6.233385 2 C s
43 4.146143 2 C s 109 2.906345 4 C s
14 -2.847474 1 C s 10 -1.913303 1 C s
177 -1.916345 10 H s 101 1.813832 4 C s
80 -1.734488 3 Cl s 178 -1.741793 10 H s
Vector 61 Occ=0.000000D+00 E= 4.429990D-01
MO Center= 4.4D-01, 1.4D-02, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.210398 1 C s 43 -12.940676 2 C s
44 4.713495 2 C px 109 4.147193 4 C s
15 2.860309 1 C px 46 -2.858130 2 C pz
39 2.684768 2 C s 80 2.488429 3 Cl s
105 2.411787 4 C s 178 -1.998949 10 H s
Vector 62 Occ=0.000000D+00 E= 4.478688D-01
MO Center= -1.7D-01, -5.9D-01, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.090550 2 C s 109 -8.138017 4 C s
80 -6.462895 3 Cl s 39 -5.128105 2 C s
46 4.070366 2 C pz 14 -3.985535 1 C s
111 -3.373129 4 C py 45 -2.843962 2 C py
128 -1.980109 5 H s 127 -1.942919 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560812D-01
MO Center= 4.0D-02, 3.8D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.627794 1 C s 46 5.129463 2 C pz
109 -4.800520 4 C s 39 -4.661900 2 C s
178 3.772126 10 H s 43 -3.542357 2 C s
45 -3.084281 2 C py 105 2.831157 4 C s
177 2.779548 10 H s 10 2.664822 1 C s
Vector 64 Occ=0.000000D+00 E= 4.755543D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.394039 1 C s 105 -4.105248 4 C s
46 4.008702 2 C pz 39 -3.899753 2 C s
43 3.444502 2 C s 138 -3.310503 6 H s
80 -3.119660 3 Cl s 109 2.610715 4 C s
110 2.529200 4 C px 178 2.049653 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922312D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.456521 2 C s 43 7.960810 2 C s
10 -6.943406 1 C s 105 -3.502610 4 C s
80 -3.063783 3 Cl s 16 -3.018604 1 C py
110 2.736521 4 C px 35 -2.492303 2 C s
109 -2.441268 4 C s 177 -2.421085 10 H s
Vector 66 Occ=0.000000D+00 E= 4.982389D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.462195 4 C s 43 5.618660 2 C s
80 -5.176735 3 Cl s 10 4.931997 1 C s
109 -3.391466 4 C s 64 2.796599 3 Cl s
101 -2.267854 4 C s 110 2.088978 4 C px
168 2.063278 9 H s 127 -2.048996 5 H s
Vector 67 Occ=0.000000D+00 E= 5.123805D-01
MO Center= 4.7D-01, -8.7D-01, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.345415 1 C s 43 -10.182953 2 C s
39 8.371809 2 C s 105 4.096087 4 C s
10 -3.784750 1 C s 44 2.454286 2 C px
35 -2.198694 2 C s 106 2.112698 4 C px
137 -2.033011 6 H s 15 1.841942 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166654D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.599034 2 C s 10 -6.107720 1 C s
14 -4.436951 1 C s 105 3.131886 4 C s
13 2.767307 1 C pz 80 -2.698234 3 Cl s
167 2.477714 9 H s 147 2.318726 7 H s
158 2.227088 8 H s 168 -2.097329 9 H s
Vector 69 Occ=0.000000D+00 E= 5.251906D-01
MO Center= -9.2D-01, 5.6D-02, -7.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.702872 2 C s 10 -4.495970 1 C s
105 -3.934534 4 C s 39 3.458410 2 C s
14 -3.390884 1 C s 148 -3.400290 7 H s
177 -2.613128 10 H s 147 2.345113 7 H s
15 -2.271116 1 C px 12 -2.083890 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340133D-01
MO Center= 2.1D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.062990 2 C s 80 -5.334393 3 Cl s
109 -3.068649 4 C s 44 3.027709 2 C px
105 2.445945 4 C s 137 -2.313909 6 H s
46 2.047682 2 C pz 10 -2.006458 1 C s
14 1.980729 1 C s 39 1.918122 2 C s
Vector 71 Occ=0.000000D+00 E= 5.414986D-01
MO Center= -9.8D-01, -3.6D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.717629 2 C s 109 -7.632405 4 C s
39 5.312315 2 C s 105 -4.793338 4 C s
110 3.069460 4 C px 11 -2.854051 1 C px
64 -2.686846 3 Cl s 167 -2.650890 9 H s
12 -2.590466 1 C py 46 2.483601 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.469871D-01
MO Center= -8.8D-01, -2.6D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.457455 2 C s 14 -6.709861 1 C s
109 -6.592888 4 C s 80 5.592143 3 Cl s
64 -4.980414 3 Cl s 10 -4.938465 1 C s
39 -3.593765 2 C s 44 -3.559721 2 C px
15 -3.400081 1 C px 128 2.995818 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567811D-01
MO Center= -2.0D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.990888 2 C s 14 -17.964442 1 C s
39 11.400102 2 C s 109 -10.838384 4 C s
10 -6.140004 1 C s 177 -5.868557 10 H s
105 -4.366446 4 C s 80 -4.083411 3 Cl s
64 -3.779338 3 Cl s 178 -2.721988 10 H s
Vector 74 Occ=0.000000D+00 E= 5.839457D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.573762 1 C s 110 -5.529657 4 C px
39 5.496249 2 C s 43 -5.513320 2 C s
44 5.164264 2 C px 46 -4.869101 2 C pz
137 4.727375 6 H s 127 -4.258071 5 H s
177 -3.347299 10 H s 106 -3.229130 4 C px
Vector 75 Occ=0.000000D+00 E= 5.890292D-01
MO Center= -7.0D-01, -2.0D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.150180 2 C s 109 -16.401493 4 C s
10 7.587641 1 C s 14 6.833540 1 C s
64 -6.848760 3 Cl s 157 -4.951975 8 H s
45 -4.110640 2 C py 167 -3.537099 9 H s
111 -2.984708 4 C py 147 -2.770510 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147281D-01
MO Center= -1.3D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.603113 2 C s 80 -11.850512 3 Cl s
105 -8.874113 4 C s 39 7.517373 2 C s
10 5.894616 1 C s 45 4.373408 2 C py
107 -3.986027 4 C py 46 3.900992 2 C pz
157 -3.800168 8 H s 41 -3.581909 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500071D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.764823 2 C s 109 -14.864252 4 C s
39 -11.140124 2 C s 105 8.042315 4 C s
80 -5.899998 3 Cl s 14 5.248341 1 C s
10 -4.345299 1 C s 46 4.142314 2 C pz
111 -3.755205 4 C py 110 3.712987 4 C px
Vector 78 Occ=0.000000D+00 E= 6.644072D-01
MO Center= -4.9D-01, -5.0D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.343055 2 C s 39 -14.358051 2 C s
14 -10.870894 1 C s 10 10.571037 1 C s
109 -9.965844 4 C s 40 4.101107 2 C px
35 3.755742 2 C s 44 -3.428850 2 C px
11 2.845346 1 C px 105 2.841252 4 C s
Vector 79 Occ=0.000000D+00 E= 7.094103D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.441622 2 C s 39 -12.499529 2 C s
14 -11.084403 1 C s 10 7.035020 1 C s
105 4.756405 4 C s 109 -4.597575 4 C s
35 3.467554 2 C s 11 2.463477 1 C px
15 -2.423677 1 C px 58 2.036390 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.284968D-01
MO Center= -1.6D-01, -6.2D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.096377 2 C s 14 4.063150 1 C s
105 -3.795667 4 C s 109 3.596336 4 C s
43 -2.501648 2 C s 106 -2.129899 4 C px
80 -2.098855 3 Cl s 136 1.746397 6 H s
12 1.733167 1 C py 147 -1.719608 7 H s
Vector 81 Occ=0.000000D+00 E= 7.548210D-01
MO Center= -3.2D-01, -2.5D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.638490 1 C s 10 5.419870 1 C s
39 -3.413361 2 C s 6 -1.861898 1 C s
80 1.734626 3 Cl s 105 -1.665280 4 C s
110 -1.513565 4 C px 11 1.444694 1 C px
46 -1.370797 2 C pz 138 1.225675 6 H s
Vector 82 Occ=0.000000D+00 E= 7.675041D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.999153 2 C s 39 -11.411322 2 C s
64 8.762029 3 Cl s 80 -6.618337 3 Cl s
10 5.087437 1 C s 14 -4.411639 1 C s
63 -3.278324 3 Cl s 35 3.093305 2 C s
90 -1.968605 3 Cl dxx 105 -1.952272 4 C s
Vector 83 Occ=0.000000D+00 E= 8.221426D-01
MO Center= -7.6D-01, -5.5D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.697287 2 C s 80 -2.675037 3 Cl s
109 -1.933173 4 C s 44 1.648370 2 C px
40 -1.527395 2 C px 106 1.401619 4 C px
136 -1.343570 6 H s 42 -1.231277 2 C pz
14 1.194343 1 C s 64 1.165983 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.678099D-01
MO Center= 6.7D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.936647 4 C px 40 -1.998538 2 C px
136 -1.622422 6 H s 44 1.470495 2 C px
110 -1.466976 4 C px 14 1.456629 1 C s
39 1.458380 2 C s 108 -1.406116 4 C pz
138 1.326817 6 H s 126 1.201280 5 H s
Vector 85 Occ=0.000000D+00 E= 8.897306D-01
MO Center= 2.0D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.565226 2 C s 109 -7.076105 4 C s
10 -4.864367 1 C s 105 4.322792 4 C s
39 -3.678514 2 C s 64 3.442247 3 Cl s
80 -2.535624 3 Cl s 42 -2.499919 2 C pz
40 -1.885538 2 C px 46 1.604378 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.319308D-01
MO Center= -4.8D-01, -4.1D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.087503 2 C s 42 4.407453 2 C pz
40 -3.464743 2 C px 105 -3.194645 4 C s
41 -3.062987 2 C py 10 -2.520452 1 C s
106 2.375511 4 C px 176 2.332849 10 H s
177 2.255521 10 H s 11 -2.079035 1 C px
Vector 87 Occ=0.000000D+00 E= 9.446204D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.291902 2 C s 43 -4.347535 2 C s
105 -3.864616 4 C s 14 2.861578 1 C s
109 2.480255 4 C s 46 -2.376892 2 C pz
10 -2.284887 1 C s 41 -2.147344 2 C py
110 -2.059279 4 C px 64 1.916857 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.707104D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.972189 3 Cl s 39 5.451970 2 C s
14 2.834212 1 C s 63 2.117213 3 Cl s
35 -2.062550 2 C s 41 1.598573 2 C py
177 -1.576582 10 H s 58 -1.433965 2 C dzz
78 1.333218 3 Cl py 107 1.274671 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992205D-01
MO Center= -6.0D-01, -5.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.381473 2 C s 105 -5.109800 4 C s
39 3.851869 2 C s 109 -2.168220 4 C s
12 -1.833490 1 C py 80 -1.833396 3 Cl s
14 -1.650833 1 C s 101 1.595017 4 C s
64 -1.439183 3 Cl s 46 1.396975 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016186D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.650015 1 C s 109 -2.446312 4 C s
10 -1.926553 1 C s 12 -1.870147 1 C py
41 1.736919 2 C py 64 1.579937 3 Cl s
40 -1.538040 2 C px 146 1.529800 7 H s
43 -1.356584 2 C s 128 1.153301 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079429D+00
MO Center= -9.4D-01, -3.9D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.176524 1 C pz 42 -4.138149 2 C pz
39 -3.501020 2 C s 10 3.330810 1 C s
43 -2.553436 2 C s 14 2.208178 1 C s
64 2.066909 3 Cl s 35 1.868865 2 C s
166 1.843008 9 H s 17 -1.788161 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100449D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.819115 2 C s 39 6.206316 2 C s
14 -5.204663 1 C s 105 -4.261460 4 C s
41 -3.240593 2 C py 64 -2.854111 3 Cl s
44 -2.713370 2 C px 40 2.352041 2 C px
107 -1.918412 4 C py 12 1.877921 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112964D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.031781 2 C s 109 -4.551435 4 C s
10 -4.060237 1 C s 64 -3.921451 3 Cl s
41 3.576281 2 C py 46 3.141411 2 C pz
45 -2.368234 2 C py 105 -2.234175 4 C s
101 2.111688 4 C s 119 2.078663 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123786D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.796327 2 C s 39 -4.879830 2 C s
14 -3.497859 1 C s 109 -3.429238 4 C s
41 3.052259 2 C py 42 -2.412300 2 C pz
12 -2.203070 1 C py 35 1.742337 2 C s
45 -1.531994 2 C py 64 1.385634 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151052D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.358857 4 C s 10 -3.838931 1 C s
101 -3.587616 4 C s 46 -2.584209 2 C pz
119 -2.408100 4 C dxx 124 -2.412209 4 C dzz
6 1.868505 1 C s 43 -1.727953 2 C s
39 1.685636 2 C s 122 -1.633715 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182516D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.438155 2 C s 105 -10.844519 4 C s
39 9.772847 2 C s 14 -5.028108 1 C s
10 -4.988611 1 C s 107 -4.134086 4 C py
109 -3.601765 4 C s 101 3.053743 4 C s
80 -2.857037 3 Cl s 64 -2.493536 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194532D+00
MO Center= -5.9D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.566783 1 C s 105 -5.124209 4 C s
11 3.084478 1 C px 6 -2.758887 1 C s
40 2.715915 2 C px 29 -2.646936 1 C dzz
43 2.485672 2 C s 27 -1.845882 1 C dyy
157 -1.845369 8 H s 101 1.706087 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225544D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.226387 2 C s 10 -4.924512 1 C s
109 -4.726744 4 C s 40 -4.256162 2 C px
11 -3.063206 1 C px 105 2.845928 4 C s
39 -2.242601 2 C s 107 2.057006 4 C py
110 2.000564 4 C px 53 1.852974 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255246D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.176395 4 C s 109 -6.008523 4 C s
39 -4.464603 2 C s 41 3.916725 2 C py
10 -3.858852 1 C s 43 2.717080 2 C s
106 -2.626153 4 C px 107 2.399110 4 C py
45 -2.380765 2 C py 64 -1.961402 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257392D+00
MO Center= -6.1D-01, -6.9D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.237475 2 C s 14 -4.075134 1 C s
109 -3.240896 4 C s 39 -3.040506 2 C s
35 2.585182 2 C s 58 2.332035 2 C dzz
44 -2.067742 2 C px 80 -2.072258 3 Cl s
40 1.887148 2 C px 107 -1.770063 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302745D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.184972 2 C s 14 3.958665 1 C s
40 -2.622921 2 C px 119 2.359366 4 C dxx
10 -2.198143 1 C s 136 -2.189725 6 H s
101 2.022383 4 C s 11 1.750278 1 C px
122 1.582875 4 C dyy 27 1.307618 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320304D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.702682 2 C s 109 2.279038 4 C s
43 -2.142977 2 C s 40 -2.076015 2 C px
6 -1.648479 1 C s 24 -1.603396 1 C dxx
58 -1.555120 2 C dzz 10 1.474795 1 C s
64 -1.372864 3 Cl s 25 1.145507 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350663D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.231514 2 C s 39 -4.424788 2 C s
146 -3.095272 7 H s 101 2.806129 4 C s
119 2.808774 4 C dxx 41 2.626279 2 C py
177 -2.505319 10 H s 14 -2.463853 1 C s
27 2.307829 1 C dyy 42 -2.276801 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369653D+00
MO Center= -3.3D-01, -8.3D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.094706 2 C s 39 -7.081706 2 C s
109 -5.095316 4 C s 14 -5.003109 1 C s
40 3.785126 2 C px 35 3.144578 2 C s
80 -2.915552 3 Cl s 56 2.869583 2 C dyy
6 2.775197 1 C s 29 2.657271 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388943D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.840999 2 C s 39 7.769984 2 C s
109 -6.345810 4 C s 177 -3.763696 10 H s
80 -2.626717 3 Cl s 40 -2.552527 2 C px
10 -2.499241 1 C s 14 -2.462292 1 C s
28 -1.728173 1 C dyz 111 -1.535633 4 C py
Vector 106 Occ=0.000000D+00 E= 1.395734D+00
MO Center= 3.0D-01, -1.3D+00, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.457362 2 C s 10 -4.708599 1 C s
43 -4.286011 2 C s 109 4.081475 4 C s
137 -2.898333 6 H s 35 -2.228396 2 C s
106 2.191167 4 C px 146 -2.133449 7 H s
136 -1.966058 6 H s 56 -1.886728 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412843D+00
MO Center= -7.8D-01, -9.1D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.670607 4 C s 105 4.572059 4 C s
156 3.009077 8 H s 166 -2.619641 9 H s
13 -2.600758 1 C pz 101 -2.610275 4 C s
126 2.611378 5 H s 122 -2.569726 4 C dyy
43 2.469769 2 C s 28 2.358788 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425914D+00
MO Center= 3.1D-02, -1.2D+00, -8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.260201 2 C s 10 -5.466502 1 C s
109 -4.989685 4 C s 105 4.650670 4 C s
80 -3.450675 3 Cl s 39 -2.670517 2 C s
6 2.497077 1 C s 29 2.404966 1 C dzz
166 -2.414353 9 H s 127 -2.197573 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445898D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.384030 1 C s 6 -5.940202 1 C s
29 -4.962844 1 C dzz 39 -4.275462 2 C s
105 3.895509 4 C s 27 -3.677568 1 C dyy
24 -3.608967 1 C dxx 156 3.297871 8 H s
166 3.082786 9 H s 43 3.021985 2 C s
Vector 110 Occ=0.000000D+00 E= 1.491392D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.983264 2 C s 105 -8.766147 4 C s
109 7.971577 4 C s 43 -6.886444 2 C s
10 -6.222635 1 C s 14 -4.055075 1 C s
157 3.187721 8 H s 53 -2.680808 2 C dxx
35 -2.509941 2 C s 110 -2.513634 4 C px
Vector 111 Occ=0.000000D+00 E= 1.508953D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.079410 2 C s 10 -7.382719 1 C s
43 -5.788577 2 C s 56 -3.205786 2 C dyy
26 -2.818207 1 C dxz 35 -2.815077 2 C s
58 -2.628568 2 C dzz 55 -2.152771 2 C dxz
109 2.142878 4 C s 53 -2.084174 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.530161D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.229781 2 C s 105 -8.770273 4 C s
43 5.837972 2 C s 10 4.505914 1 C s
80 -3.173965 3 Cl s 157 -2.840595 8 H s
54 -2.632898 2 C dxy 177 -2.583745 10 H s
41 -2.328866 2 C py 14 2.314216 1 C s
Vector 113 Occ=0.000000D+00 E= 1.545344D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.620128 2 C s 43 -12.967528 2 C s
14 10.306727 1 C s 10 -6.866680 1 C s
35 -6.120188 2 C s 58 -4.858846 2 C dzz
6 4.721538 1 C s 176 4.656968 10 H s
56 -3.833441 2 C dyy 53 -3.522099 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642623D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.433654 2 C s 109 -5.256373 4 C s
136 5.274160 6 H s 119 -4.601178 4 C dxx
176 -4.253796 10 H s 64 -3.950523 3 Cl s
57 -3.393866 2 C dyz 101 -3.259834 4 C s
10 -2.757649 1 C s 27 2.680367 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.685951D+00
MO Center= -4.5D-02, -4.7D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.632655 1 C s 126 -4.631260 5 H s
80 -3.861014 3 Cl s 64 3.582550 3 Cl s
53 -3.507536 2 C dxx 6 3.483501 1 C s
54 3.470557 2 C dxy 101 3.481410 4 C s
123 -3.399608 4 C dyz 39 2.676635 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758245D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.078599 3 Cl s 39 -6.415434 2 C s
80 -5.559753 3 Cl s 95 -4.639053 3 Cl dzz
90 -4.600072 3 Cl dxx 93 -4.620686 3 Cl dyy
35 3.154299 2 C s 53 2.854381 2 C dxx
109 2.773406 4 C s 58 2.533802 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243492D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.268689 4 C s 43 -1.783439 2 C s
14 -1.429157 1 C s 75 1.427673 3 Cl py
74 -1.399174 3 Cl px 72 -1.266721 3 Cl py
71 1.251677 3 Cl px 78 -0.926299 3 Cl py
77 0.856329 3 Cl px 76 -0.742552 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258158D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.475164 2 C s 39 -2.568865 2 C s
76 1.511494 3 Cl pz 74 -1.425323 3 Cl px
14 -1.411658 1 C s 73 -1.350798 3 Cl pz
71 1.258415 3 Cl px 80 -1.161293 3 Cl s
10 0.992861 1 C s 109 -0.987440 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329798D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.717840 2 C s 39 3.177781 2 C s
14 -2.138484 1 C s 105 -2.122257 4 C s
10 -1.983898 1 C s 109 -1.669813 4 C s
85 1.175860 3 Cl dxy 6 0.861014 1 C s
46 0.821380 2 C pz 91 -0.750942 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.350840D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.130488 4 C s 43 2.112051 2 C s
10 1.859553 1 C s 109 -1.673507 4 C s
14 1.338712 1 C s 80 -1.078286 3 Cl s
40 1.016609 2 C px 107 -0.957965 4 C py
46 0.924162 2 C pz 86 -0.836733 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362445D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.800999 3 Cl s 109 -1.638166 4 C s
75 1.527573 3 Cl py 42 1.489593 2 C pz
39 1.407204 2 C s 76 1.267876 3 Cl pz
45 -1.150815 2 C py 72 -1.135363 3 Cl py
73 -0.930062 3 Cl pz 46 -0.778308 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423518D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.724588 2 C s 40 -1.494098 2 C px
101 1.192811 4 C s 10 -1.148253 1 C s
126 -1.113862 5 H s 86 1.105144 3 Cl dxz
136 -1.060459 6 H s 156 1.031595 8 H s
43 0.969968 2 C s 92 -0.922174 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.460338D+00
MO Center= 4.1D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.906186 1 C s 43 -2.896280 2 C s
39 2.828385 2 C s 109 1.457844 4 C s
41 -1.218553 2 C py 46 1.200318 2 C pz
105 -1.073773 4 C s 177 1.016104 10 H s
42 0.958487 2 C pz 178 0.943434 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575408D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.359167 2 C s 109 -3.409383 4 C s
146 -2.650560 7 H s 156 2.296560 8 H s
176 2.306905 10 H s 13 -1.799888 1 C pz
42 1.778864 2 C pz 14 -1.683860 1 C s
39 -1.534507 2 C s 64 -1.384692 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596642D+00
MO Center= 2.6D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.405221 3 Cl s 39 -3.921400 2 C s
43 -3.393093 2 C s 90 -1.749716 3 Cl dxx
63 -1.702754 3 Cl s 94 1.516579 3 Cl dyz
41 -1.356310 2 C py 88 -1.266484 3 Cl dyz
14 1.124101 1 C s 93 -1.121746 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660445D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.124559 9 H s 14 2.625300 1 C s
109 -2.609921 4 C s 136 -2.499992 6 H s
64 -2.414132 3 Cl s 44 1.359035 2 C px
45 -1.187638 2 C py 13 1.146296 1 C pz
41 1.068953 2 C py 165 -1.020223 9 H s
Vector 127 Occ=0.000000D+00 E= 2.675952D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.516262 4 C s 126 3.047394 5 H s
64 2.471375 3 Cl s 136 1.709532 6 H s
80 -1.384685 3 Cl s 101 -1.234872 4 C s
166 -1.145143 9 H s 128 -1.138829 5 H s
108 -1.037174 4 C pz 45 1.016491 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707336D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.413098 1 C s 126 1.967016 5 H s
146 -1.240057 7 H s 101 -1.233383 4 C s
176 -1.198065 10 H s 39 -1.190178 2 C s
104 -1.116527 4 C pz 14 -1.064048 1 C s
156 -1.036938 8 H s 119 -0.909499 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.771836D+00
MO Center= 4.7D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.467180 2 C s 136 2.717993 6 H s
146 -2.508795 7 H s 126 -2.271670 5 H s
176 2.129886 10 H s 106 -2.010937 4 C px
14 -1.931138 1 C s 12 1.810496 1 C py
110 1.666812 4 C px 109 -1.527328 4 C s
Vector 130 Occ=0.000000D+00 E= 2.841039D+00
MO Center= -2.3D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.233480 10 H s 14 3.899601 1 C s
43 -3.079790 2 C s 42 2.128035 2 C pz
146 1.867701 7 H s 40 -1.739860 2 C px
44 1.619616 2 C px 166 1.550087 9 H s
41 -1.509667 2 C py 46 -1.497194 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861204D+00
MO Center= -3.5D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.649908 2 C s 14 4.623090 1 C s
136 3.213583 6 H s 156 2.884753 8 H s
176 -2.690667 10 H s 166 2.557000 9 H s
101 -2.509430 4 C s 126 2.138640 5 H s
35 1.736233 2 C s 109 1.706518 4 C s
Vector 132 Occ=0.000000D+00 E= 2.936856D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.802241 8 H s 10 -2.436235 1 C s
126 -2.022151 5 H s 43 -1.736064 2 C s
166 1.647219 9 H s 105 1.404878 4 C s
14 1.373091 1 C s 123 -1.054706 4 C dyz
6 -0.979850 1 C s 164 -0.894049 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021066D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.732495 7 H s 43 2.497310 2 C s
109 -1.984476 4 C s 136 -1.871940 6 H s
105 1.448580 4 C s 12 1.330113 1 C py
10 1.031320 1 C s 126 -0.901233 5 H s
25 -0.807502 1 C dxy 16 -0.751766 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082341D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.447233 2 C s 166 -2.032714 9 H s
28 1.304729 1 C dyz 156 1.227904 8 H s
13 -1.190308 1 C pz 176 1.186336 10 H s
26 0.998399 1 C dxz 42 0.968671 2 C pz
80 -0.883754 3 Cl s 22 -0.839112 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135649D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.699140 2 C s 109 -1.431207 4 C s
39 -1.197930 2 C s 14 -1.191266 1 C s
156 1.126479 8 H s 146 -0.958483 7 H s
26 0.860607 1 C dxz 41 0.809318 2 C py
20 -0.746842 1 C dxz 27 0.669302 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180749D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.274786 2 C s 105 -2.261963 4 C s
126 2.169421 5 H s 123 1.480820 4 C dyz
156 1.217097 8 H s 121 1.077802 4 C dxz
166 1.074559 9 H s 117 -1.067776 4 C dyz
6 -1.059470 1 C s 146 0.950489 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214278D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.374442 1 C s 39 -2.753914 2 C s
176 -1.727552 10 H s 35 1.661675 2 C s
42 -1.575898 2 C pz 53 1.486084 2 C dxx
40 1.267452 2 C px 166 -1.110193 9 H s
123 1.080046 4 C dyz 64 1.031440 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.230089D+00
MO Center= 1.0D-01, -6.0D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.891222 2 C s 109 -2.319847 4 C s
39 -2.184512 2 C s 35 1.826861 2 C s
156 1.632163 8 H s 64 1.614602 3 Cl s
40 -1.574413 2 C px 41 -1.561401 2 C py
57 -1.444812 2 C dyz 10 -1.420122 1 C s
Vector 139 Occ=0.000000D+00 E= 3.295425D+00
MO Center= 5.3D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.933148 4 C s 10 -3.381435 1 C s
109 -1.549446 4 C s 137 1.270296 6 H s
39 -1.247095 2 C s 11 -1.117704 1 C px
41 1.118589 2 C py 107 1.100477 4 C py
106 -1.089149 4 C px 42 -1.077274 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314826D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.700983 1 C s 39 -3.145944 2 C s
126 -2.656901 5 H s 11 2.577056 1 C px
43 -2.368080 2 C s 40 2.263025 2 C px
6 -1.972723 1 C s 101 1.888016 4 C s
109 1.886907 4 C s 27 -1.712219 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.352767D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.206259 8 H s 39 -1.039706 2 C s
35 0.947475 2 C s 13 -0.890225 1 C pz
6 -0.871689 1 C s 104 0.777536 4 C pz
146 0.780156 7 H s 53 0.772534 2 C dxx
117 0.776055 4 C dyz 109 -0.770838 4 C s
Vector 142 Occ=0.000000D+00 E= 3.399538D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.923207 2 C s 109 -2.506789 4 C s
176 -2.208076 10 H s 42 -2.091312 2 C pz
136 -1.769611 6 H s 41 1.719683 2 C py
10 -1.710016 1 C s 11 -1.488794 1 C px
35 1.486760 2 C s 102 1.351557 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407289D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.320889 2 C s 10 -2.715595 1 C s
40 -2.549501 2 C px 105 -2.138054 4 C s
11 -2.127280 1 C px 101 1.755269 4 C s
126 -1.639292 5 H s 24 -1.453749 1 C dxx
14 1.427223 1 C s 53 1.344208 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429505D+00
MO Center= -9.1D-01, -3.5D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.654868 2 C s 156 2.542266 8 H s
10 2.518334 1 C s 9 -2.223992 1 C pz
39 -2.023209 2 C s 11 1.774694 1 C px
57 1.675522 2 C dyz 40 1.663922 2 C px
13 -1.482669 1 C pz 166 -1.381987 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450657D+00
MO Center= -1.2D+00, -4.1D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.126121 2 C py 109 -1.895711 4 C s
12 -1.546518 1 C py 26 -1.486600 1 C dxz
25 -1.374212 1 C dxy 105 1.343513 4 C s
43 1.332908 2 C s 136 -1.135662 6 H s
146 1.131622 7 H s 45 -1.058414 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473632D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.250956 2 C s 109 3.633086 4 C s
43 -3.321469 2 C s 105 -2.990127 4 C s
176 2.844287 10 H s 42 2.441283 2 C pz
41 -2.179953 2 C py 58 -1.780693 2 C dzz
106 1.646646 4 C px 38 1.621227 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539111D+00
MO Center= -2.9D-01, -4.7D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.443472 2 C dxy 105 2.146155 4 C s
25 1.962921 1 C dxy 39 -1.921960 2 C s
146 1.905566 7 H s 107 1.810203 4 C py
43 -1.471798 2 C s 55 -1.410710 2 C dxz
14 1.229302 1 C s 40 -1.209260 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550456D+00
MO Center= -3.1D-01, -3.5D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.802372 2 C s 156 -2.901141 8 H s
14 -2.835963 1 C s 6 2.718750 1 C s
176 -2.695230 10 H s 40 2.333644 2 C px
166 -2.122746 9 H s 29 2.088280 1 C dzz
105 -2.009008 4 C s 56 1.947063 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565443D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.185397 2 C s 166 2.675677 9 H s
57 2.427032 2 C dyz 28 -2.398593 1 C dyz
176 2.401933 10 H s 39 2.373622 2 C s
105 -2.294938 4 C s 9 2.252511 1 C pz
13 2.085511 1 C pz 126 -1.951108 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584471D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.852574 7 H s 166 -2.552598 9 H s
8 -2.319177 1 C py 55 2.103097 2 C dxz
28 1.919629 1 C dyz 12 -1.666320 1 C py
126 -1.592566 5 H s 25 1.380753 1 C dxy
26 1.207730 1 C dxz 49 -1.128654 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611171D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.867787 2 C s 14 -3.426229 1 C s
136 -2.706232 6 H s 109 -2.668382 4 C s
101 2.567472 4 C s 119 2.325116 4 C dxx
176 -2.251091 10 H s 58 1.926917 2 C dzz
54 1.807777 2 C dxy 126 -1.748984 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687169D+00
MO Center= -5.5D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.277364 2 C dxy 120 2.121999 4 C dxy
136 1.973120 6 H s 102 -1.925676 4 C px
123 -1.835991 4 C dyz 146 -1.829396 7 H s
126 -1.741896 5 H s 119 -1.440755 4 C dxx
122 1.116322 4 C dyy 176 -1.088409 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738220D+00
MO Center= -1.3D+00, -6.6D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.769097 2 C s 136 1.557410 6 H s
102 -1.400687 4 C px 120 1.182228 4 C dxy
109 1.160499 4 C s 123 -1.094099 4 C dyz
119 -0.974346 4 C dxx 146 -0.874493 7 H s
126 -0.799480 5 H s 105 -0.785055 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847446D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.757454 2 C s 39 0.839257 2 C s
25 -0.813489 1 C dxy 176 -0.757908 10 H s
109 -0.700648 4 C s 136 0.630893 6 H s
129 0.573452 5 H px 102 -0.569835 4 C px
119 -0.559203 4 C dxx 132 -0.534735 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873262D+00
MO Center= -1.8D-01, -9.8D-01, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.929836 1 C s 109 -1.315030 4 C s
43 -1.196121 2 C s 105 1.177667 4 C s
11 -1.082571 1 C px 57 1.005306 2 C dyz
157 -0.987859 8 H s 15 0.900271 1 C px
136 -0.887740 6 H s 40 -0.851694 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885616D+00
MO Center= -4.3D-02, -1.5D+00, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.193397 2 C s 109 -1.313259 4 C s
80 -1.293994 3 Cl s 46 1.217519 2 C pz
110 0.886089 4 C px 11 -0.879197 1 C px
39 -0.867789 2 C s 44 -0.835564 2 C px
136 -0.777015 6 H s 121 -0.758927 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888076D+00
MO Center= 9.9D-01, -1.8D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.635474 2 C s 39 1.762497 2 C s
10 -1.017484 1 C s 141 0.954273 6 H pz
144 -0.837198 6 H pz 64 -0.805781 3 Cl s
109 -0.804632 4 C s 108 0.726801 4 C pz
80 -0.714789 3 Cl s 127 -0.651454 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940624D+00
MO Center= -1.1D+00, -2.9D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.066592 6 H s 42 1.001482 2 C pz
109 -0.983302 4 C s 46 0.849312 2 C pz
176 0.826419 10 H s 64 -0.819501 3 Cl s
177 0.806428 10 H s 39 0.799991 2 C s
40 -0.802808 2 C px 119 -0.793695 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961070D+00
MO Center= -9.3D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.203504 1 C s 43 -1.839170 2 C s
39 -1.130800 2 C s 11 -1.112734 1 C px
126 -1.068443 5 H s 105 0.959056 4 C s
44 0.930885 2 C px 64 0.933956 3 Cl s
6 0.914521 1 C s 55 0.904341 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003833D+00
MO Center= -3.5D-01, 6.4D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.866034 2 C s 41 1.262327 2 C py
40 1.246292 2 C px 14 -1.198813 1 C s
166 0.827413 9 H s 10 0.712750 1 C s
64 -0.695596 3 Cl s 119 0.662604 4 C dxx
136 -0.652147 6 H s 120 -0.645638 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013718D+00
MO Center= -5.0D-01, -8.3D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.544088 2 C s 105 -1.716975 4 C s
43 -1.568674 2 C s 14 1.252476 1 C s
107 -1.022732 4 C py 101 0.863455 4 C s
13 0.855341 1 C pz 35 -0.831816 2 C s
109 0.774884 4 C s 122 0.684117 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044604D+00
MO Center= -1.1D+00, -4.0D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.967881 4 C s 39 -1.551187 2 C s
42 -0.999046 2 C pz 12 0.956759 1 C py
107 0.892955 4 C py 106 -0.805763 4 C px
28 0.798257 1 C dyz 54 -0.740551 2 C dxy
101 -0.723594 4 C s 160 0.677182 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052753D+00
MO Center= -4.7D-01, -6.7D-02, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.047134 4 C s 41 1.798473 2 C py
10 -1.494417 1 C s 40 -1.186038 2 C px
43 -0.988308 2 C s 182 0.836071 10 H px
107 0.794949 4 C py 179 -0.752950 10 H px
13 -0.734283 1 C pz 39 -0.718703 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086532D+00
MO Center= -5.4D-01, -1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.061551 2 C s 105 -2.454038 4 C s
10 -1.541739 1 C s 107 -1.488277 4 C py
12 1.121625 1 C py 106 1.076944 4 C px
35 -0.914371 2 C s 41 -0.901296 2 C py
101 0.727962 4 C s 119 0.702365 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.175985D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.000344 2 C s 105 -2.801936 4 C s
126 1.536976 5 H s 10 -1.508270 1 C s
121 1.439734 4 C dxz 11 -1.415573 1 C px
136 1.314476 6 H s 103 1.176115 4 C py
55 -1.001121 2 C dxz 57 -0.954246 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204151D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.274242 2 C s 64 -2.353445 3 Cl s
109 -2.176697 4 C s 136 1.926471 6 H s
39 1.813944 2 C s 10 1.714795 1 C s
14 1.432616 1 C s 119 -1.404391 4 C dxx
105 -1.326559 4 C s 146 -1.133930 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485706D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.653660 2 C s 109 -2.451273 4 C s
80 -2.072534 3 Cl s 14 2.043376 1 C s
64 -1.435175 3 Cl s 177 -1.336104 10 H s
126 -1.191548 5 H s 136 -1.139447 6 H s
6 1.010835 1 C s 105 0.955218 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502683D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.199850 3 Cl s 63 6.665475 3 Cl s
90 -4.324851 3 Cl dxx 93 -4.287657 3 Cl dyy
95 -4.264202 3 Cl dzz 62 -3.702962 3 Cl s
80 -3.486329 3 Cl s 109 3.250258 4 C s
84 -3.154821 3 Cl dxx 87 -3.150766 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747673D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.194543 2 C s 36 -1.502337 2 C px
7 -1.260014 1 C px 64 1.189749 3 Cl s
80 -1.174719 3 Cl s 40 -1.070126 2 C px
103 1.004529 4 C py 6 -0.942838 1 C s
14 -0.905405 1 C s 24 -0.906069 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885213D+00
MO Center= 2.7D-01, -1.3D+00, -2.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.631851 2 C s 14 -1.618360 1 C s
109 -1.214588 4 C s 103 -1.022784 4 C py
127 0.991369 5 H s 37 -0.857648 2 C py
114 0.848229 4 C dxy 80 -0.812674 3 Cl s
104 0.797854 4 C pz 110 0.775227 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917080D+00
MO Center= 5.1D-01, -8.9D-01, -6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.368233 2 C s 14 -1.207416 1 C s
177 -1.083020 10 H s 110 -1.040103 4 C px
137 1.014207 6 H s 102 0.996205 4 C px
46 -0.972314 2 C pz 37 -0.907541 2 C py
178 -0.885896 10 H s 56 0.857918 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968603D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.394632 4 C s 166 -1.153643 9 H s
22 1.132059 1 C dyz 9 -1.121125 1 C pz
64 1.102837 3 Cl s 126 0.971461 5 H s
8 -0.917402 1 C py 55 -0.854624 2 C dxz
176 -0.806091 10 H s 80 -0.722990 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988336D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.528671 2 C s 109 -2.147839 4 C s
8 1.169919 1 C py 54 1.079999 2 C dxy
146 -1.081838 7 H s 9 -0.939645 1 C pz
150 0.829037 7 H py 39 -0.799491 2 C s
55 -0.780545 2 C dxz 156 0.748181 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594251D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.819978 4 C s 39 5.666865 2 C s
105 4.202948 4 C s 43 -3.821056 2 C s
35 3.257493 2 C s 113 -2.610309 4 C dxx
116 -2.619268 4 C dyy 118 -2.609757 4 C dzz
14 1.937956 1 C s 50 -1.890149 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693164D+00
MO Center= -1.3D+00, -3.1D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.257082 1 C s 6 6.126280 1 C s
39 3.385131 2 C s 18 -2.947058 1 C dxx
21 -2.940257 1 C dyy 23 -2.945105 1 C dzz
43 -2.408391 2 C s 27 -2.354981 1 C dyy
24 -2.298613 1 C dxx 29 -2.270937 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736408D+00
MO Center= -6.5D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.498606 2 C s 105 -4.904861 4 C s
35 4.140797 2 C s 10 -4.100164 1 C s
101 -3.341724 4 C s 52 -2.342390 2 C dzz
50 -2.315081 2 C dyy 47 -2.291968 2 C dxx
58 -2.296260 2 C dzz 43 -2.177439 2 C s
Vector 177 Occ=0.000000D+00 E= 1.418013D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.061210 3 Cl s 63 4.921960 3 Cl s
61 -3.140451 3 Cl s 84 -2.625791 3 Cl dxx
87 -2.628324 3 Cl dyy 89 -2.628013 3 Cl dzz
90 -2.041428 3 Cl dxx 93 -2.027958 3 Cl dyy
95 -2.029268 3 Cl dzz 109 1.530190 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582233D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.629818 3 Cl pz 67 2.608428 3 Cl pz
69 -2.234059 3 Cl py 66 -2.215763 3 Cl py
73 -1.874411 3 Cl pz 43 1.698039 2 C s
72 1.590452 3 Cl py 109 -1.079506 4 C s
76 1.019523 3 Cl pz 75 -0.866251 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584371D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.234031 3 Cl px 65 3.208195 3 Cl px
71 -2.306521 3 Cl px 74 1.258784 3 Cl px
69 -1.047098 3 Cl py 66 -1.038851 3 Cl py
72 0.748215 3 Cl py 70 -0.637021 3 Cl pz
67 -0.632031 3 Cl pz 77 -0.600172 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682160D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.490148 3 Cl py 69 2.487270 3 Cl py
67 2.212784 3 Cl pz 70 2.210074 3 Cl pz
39 1.950083 2 C s 72 -1.920493 3 Cl py
73 -1.708594 3 Cl pz 43 -1.365245 2 C s
75 1.349579 3 Cl py 65 1.240562 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444110D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.046270 4 C s 101 5.620430 4 C s
39 5.290214 2 C s 97 -3.991241 4 C s
43 -3.827820 2 C s 116 -2.438804 4 C dyy
118 -2.430958 4 C dzz 113 -2.407473 4 C dxx
14 2.370180 1 C s 96 2.258454 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482702D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.649450 1 C s 6 5.473956 1 C s
2 -4.172415 1 C s 39 3.377285 2 C s
105 -3.137347 4 C s 24 -2.590501 1 C dxx
18 -2.562422 1 C dxx 21 -2.536517 1 C dyy
23 -2.547515 1 C dzz 27 -2.530212 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523878D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.496033 2 C s 10 -5.203322 1 C s
105 -4.876754 4 C s 35 4.095222 2 C s
43 -3.993656 2 C s 31 -3.926671 2 C s
58 -3.048251 2 C dzz 53 -2.925490 2 C dxx
56 -2.910422 2 C dyy 109 2.890676 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202753D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767050 3 Cl s
59 -1.555155 3 Cl s 64 1.133888 3 Cl s
63 1.098686 3 Cl s 62 0.780907 3 Cl s
84 -0.620460 3 Cl dxx 87 -0.620987 3 Cl dyy
89 -0.620863 3 Cl dzz 90 -0.452792 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006711D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959507D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451132 2 C s
39 0.093494 2 C s 43 -0.037461 2 C s
35 0.026506 2 C s 53 -0.026316 2 C dxx
56 -0.025728 2 C dyy 58 -0.025314 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.906997D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451529 4 C s
105 0.061285 4 C s 101 0.035482 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894654D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451074 1 C s
10 0.070540 1 C s 6 0.035351 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163537D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612590 3 Cl s 61 0.499433 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.989031D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.838089 3 Cl py 67 0.827850 3 Cl pz
65 0.360179 3 Cl px 69 0.226113 3 Cl py
70 0.223345 3 Cl pz 68 0.097173 3 Cl px
72 0.037126 3 Cl py 73 0.036682 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979354D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.850443 3 Cl py 65 -0.694664 3 Cl px
67 -0.558706 3 Cl pz 69 0.229372 3 Cl py
68 -0.187355 3 Cl px 70 -0.150685 3 Cl pz
72 0.037416 3 Cl py 71 -0.030555 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979074D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.951651 3 Cl px 67 -0.721273 3 Cl pz
66 0.303486 3 Cl py 68 0.256664 3 Cl px
70 -0.194529 3 Cl pz 69 0.081852 3 Cl py
71 0.041842 3 Cl px 73 -0.031722 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.739654D-01
MO Center= 7.1D-02, 1.0D-01, -7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438275 3 Cl s 35 0.330050 2 C s
62 -0.243651 3 Cl s 6 0.164854 1 C s
64 0.155731 3 Cl s 101 0.145304 4 C s
61 -0.135925 3 Cl s 31 -0.111764 2 C s
30 -0.075776 2 C s 105 0.073863 4 C s
Vector 10 Occ=1.000000D+00 E=-6.850288D-01
MO Center= -9.5D-02, 2.3D-01, 5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547634 3 Cl s 62 -0.301987 3 Cl s
6 -0.244525 1 C s 64 0.223396 3 Cl s
35 -0.178005 2 C s 61 -0.167256 3 Cl s
101 -0.139262 4 C s 43 0.106740 2 C s
2 0.088253 1 C s 60 0.081443 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238811D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324309 4 C s 6 0.310538 1 C s
105 -0.131552 4 C s 97 0.116744 4 C s
10 0.113346 1 C s 2 -0.110839 1 C s
36 -0.103008 2 C px 63 0.102011 3 Cl s
35 -0.099211 2 C s 136 -0.081949 6 H s
Vector 12 Occ=1.000000D+00 E=-5.241880D-01
MO Center= 1.0D-02, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314702 2 C s 101 -0.233390 4 C s
63 -0.146519 3 Cl s 6 -0.141196 1 C s
176 0.130865 10 H s 126 -0.123202 5 H s
175 0.107027 10 H s 64 -0.103836 3 Cl s
105 -0.096778 4 C s 31 -0.096296 2 C s
Vector 13 Occ=1.000000D+00 E=-4.361031D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181940 6 H s 102 0.163405 4 C px
38 -0.151737 2 C pz 98 0.122958 4 C px
135 0.114372 6 H s 176 0.114204 10 H s
9 -0.105671 1 C pz 146 0.103982 7 H s
34 -0.103296 2 C pz 35 -0.098916 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037311D-01
MO Center= -6.8D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180658 1 C py 37 0.167457 2 C py
166 -0.167536 9 H s 64 -0.134913 3 Cl s
76 -0.133555 3 Cl pz 4 0.127408 1 C py
165 -0.115322 9 H s 74 -0.113316 3 Cl px
75 -0.113370 3 Cl py 63 -0.112430 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912541D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183403 5 H s 36 0.167620 2 C px
103 0.161582 4 C py 156 0.151183 8 H s
7 -0.145650 1 C px 9 0.121486 1 C pz
125 -0.119192 5 H s 99 0.117041 4 C py
75 -0.113700 3 Cl py 32 0.110589 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438031D-01
MO Center= -2.7D-01, -6.3D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176080 2 C px 136 0.168226 6 H s
7 0.167155 1 C px 102 0.147773 4 C px
75 0.127856 3 Cl py 9 0.121650 1 C pz
126 -0.117367 5 H s 32 -0.116625 2 C px
40 -0.115833 2 C px 146 -0.115054 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369038D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170218 1 C py 156 -0.156395 8 H s
76 0.153114 3 Cl pz 146 0.152442 7 H s
37 -0.150912 2 C py 43 -0.134779 2 C s
4 0.122451 1 C py 12 0.122102 1 C py
176 -0.121910 10 H s 103 0.118485 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262940D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.232029 3 Cl py 166 -0.160121 9 H s
66 -0.149088 3 Cl py 76 0.147948 3 Cl pz
38 -0.141892 2 C pz 9 0.138964 1 C pz
78 0.117895 3 Cl py 42 -0.115618 2 C pz
8 0.115039 1 C py 72 0.110354 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578355D-01
MO Center= 4.8D-01, 8.4D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.356830 3 Cl px 75 -0.312554 3 Cl py
76 0.260986 3 Cl pz 77 0.236167 3 Cl px
65 -0.220932 3 Cl px 78 -0.213461 3 Cl py
66 0.193676 3 Cl py 79 0.169678 3 Cl pz
71 0.165004 3 Cl px 67 -0.161915 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532517D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.394868 3 Cl px 76 -0.336377 3 Cl pz
77 0.264006 3 Cl px 65 -0.244463 3 Cl px
79 -0.226247 3 Cl pz 67 0.208101 3 Cl pz
71 0.182841 3 Cl px 75 0.163799 3 Cl py
73 -0.155607 3 Cl pz 176 -0.115370 10 H s
Vector 21 Occ=0.000000D+00 E=-1.350551D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.452446 2 C s 80 -0.381509 3 Cl s
108 0.279820 4 C pz 75 0.263917 3 Cl py
104 0.255467 4 C pz 78 0.222177 3 Cl py
46 0.190956 2 C pz 107 0.182573 4 C py
100 0.174640 4 C pz 66 -0.158876 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.267027D-02
MO Center= 2.3D-01, 9.3D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.887428 2 C s 80 -1.238298 3 Cl s
178 -0.892996 10 H s 14 0.800932 1 C s
45 0.731687 2 C py 39 0.507337 2 C s
158 -0.507321 8 H s 44 0.439943 2 C px
148 -0.413555 7 H s 83 0.392653 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.579181D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.584169 1 C s 43 -1.805278 2 C s
109 1.507103 4 C s 168 -1.197662 9 H s
178 -0.825858 10 H s 46 -0.811785 2 C pz
80 0.691053 3 Cl s 128 -0.666365 5 H s
148 -0.664070 7 H s 44 0.572929 2 C px
Vector 24 Occ=0.000000D+00 E= 4.260978D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.740219 1 C s 43 -2.615273 2 C s
178 2.359224 10 H s 158 -1.429677 8 H s
128 -1.325279 5 H s 46 0.876619 2 C pz
138 0.727537 6 H s 177 0.544063 10 H s
45 -0.527734 2 C py 110 -0.468070 4 C px
Vector 25 Occ=0.000000D+00 E= 7.735274D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.581365 1 C s 109 -2.548440 4 C s
138 2.012508 6 H s 128 1.398012 5 H s
148 -1.226820 7 H s 43 -0.718574 2 C s
168 -0.630355 9 H s 110 -0.566059 4 C px
178 -0.528190 10 H s 158 -0.522402 8 H s
Vector 26 Occ=0.000000D+00 E= 2.757318D-02
MO Center= -1.4D+00, 4.9D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.973159 9 H s 148 -2.502386 7 H s
16 1.078953 1 C py 128 0.985080 5 H s
138 -0.969400 6 H s 44 -0.948134 2 C px
158 -0.893923 8 H s 43 -0.772109 2 C s
14 -0.602435 1 C s 17 0.520434 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.495406D-02
MO Center= -1.3D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.320112 2 C s 14 -4.690061 1 C s
109 -3.937200 4 C s 138 3.509253 6 H s
178 -2.908935 10 H s 128 -2.384352 5 H s
46 -1.538791 2 C pz 112 1.538076 4 C pz
15 -1.496252 1 C px 168 1.433720 9 H s
Vector 28 Occ=0.000000D+00 E= 4.368865D-02
MO Center= -9.3D-01, -7.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.910456 2 C s 128 3.836908 5 H s
158 -3.470074 8 H s 109 -3.438681 4 C s
148 3.321971 7 H s 138 -3.042640 6 H s
110 2.722017 4 C px 16 -1.744470 1 C py
44 -1.516944 2 C px 46 1.092180 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.579296D-02
MO Center= 1.5D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.047053 2 C s 109 -6.966335 4 C s
14 -5.915899 1 C s 168 -3.722063 9 H s
178 3.111288 10 H s 46 2.560846 2 C pz
158 2.404793 8 H s 17 -2.296814 1 C pz
15 -2.236055 1 C px 44 -2.095326 2 C px
Vector 30 Occ=0.000000D+00 E= 6.976400D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.654228 2 C s 109 -8.011502 4 C s
14 -6.678914 1 C s 45 -4.305017 2 C py
158 2.350510 8 H s 16 2.296171 1 C py
111 -2.248827 4 C py 178 2.062965 10 H s
44 -1.872423 2 C px 110 1.754464 4 C px
Vector 31 Occ=0.000000D+00 E= 7.326682D-02
MO Center= -3.8D-01, 2.4D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.746906 2 C s 14 -8.648255 1 C s
44 -4.509168 2 C px 15 -3.569545 1 C px
80 -2.905731 3 Cl s 178 2.447921 10 H s
46 2.403385 2 C pz 128 2.062916 5 H s
110 1.724959 4 C px 138 -1.405931 6 H s
Vector 32 Occ=0.000000D+00 E= 8.463779D-02
MO Center= -2.4D-01, 1.3D-02, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.363998 2 C s 109 -9.409848 4 C s
14 -5.405484 1 C s 45 -3.888120 2 C py
111 -2.547385 4 C py 138 -2.478716 6 H s
178 2.201096 10 H s 110 2.139502 4 C px
168 2.103839 9 H s 46 1.951154 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.171787D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.377099 4 C s 14 4.068383 1 C s
44 3.098884 2 C px 45 -2.266640 2 C py
128 2.204123 5 H s 43 -1.612707 2 C s
105 -1.368263 4 C s 158 -1.140374 8 H s
111 0.992367 4 C py 148 0.936001 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063329D-01
MO Center= -5.4D-02, 1.4D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.359995 4 C s 46 -5.937543 2 C pz
43 -3.906812 2 C s 45 3.784382 2 C py
80 3.269735 3 Cl s 178 -3.189159 10 H s
17 2.766992 1 C pz 158 -2.520372 8 H s
15 -2.009568 1 C px 138 -1.771847 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093178D-01
MO Center= -6.9D-01, -1.7D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.500979 1 C s 109 -7.012775 4 C s
43 -6.190763 2 C s 45 -5.720991 2 C py
44 4.441736 2 C px 80 3.586725 3 Cl s
15 3.041126 1 C px 111 -2.753418 4 C py
148 -2.191256 7 H s 112 2.023591 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127542D-01
MO Center= 4.4D-02, -4.9D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.464693 2 C s 109 -15.802980 4 C s
44 7.536726 2 C px 14 6.602159 1 C s
80 -5.683560 3 Cl s 111 -4.895697 4 C py
46 4.255805 2 C pz 158 2.563282 8 H s
17 -2.324422 1 C pz 15 2.233791 1 C px
Vector 37 Occ=0.000000D+00 E= 1.156942D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.880795 2 C s 80 -5.982466 3 Cl s
46 3.625099 2 C pz 15 -2.554018 1 C px
128 2.435410 5 H s 105 -2.387656 4 C s
168 -2.274424 9 H s 109 -2.250980 4 C s
14 -2.225235 1 C s 82 2.232775 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.204297D-01
MO Center= 5.3D-01, -4.4D-01, -9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.850556 4 C s 43 9.568526 2 C s
44 4.522863 2 C px 111 -3.870866 4 C py
178 -2.547830 10 H s 80 -2.328694 3 Cl s
158 2.314009 8 H s 16 2.289398 1 C py
46 2.065218 2 C pz 14 1.985706 1 C s
Vector 39 Occ=0.000000D+00 E= 1.264779D-01
MO Center= -7.2D-01, -6.5D-01, 9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.099274 1 C s 43 -6.512416 2 C s
44 4.056150 2 C px 128 -4.033564 5 H s
178 3.970390 10 H s 158 -3.204856 8 H s
110 -2.559621 4 C px 111 -2.372728 4 C py
148 -2.133791 7 H s 46 2.051969 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310854D-01
MO Center= 2.9D-01, -1.5D+00, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.762441 5 H s 138 4.765432 6 H s
15 -3.991105 1 C px 111 3.893612 4 C py
148 -3.567646 7 H s 44 -3.504448 2 C px
14 -3.345431 1 C s 110 -2.941742 4 C px
158 -2.954326 8 H s 16 2.184374 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413203D-01
MO Center= 6.6D-01, -9.2D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.527498 4 C s 43 -8.207483 2 C s
14 -8.153553 1 C s 44 -7.840239 2 C px
178 6.084075 10 H s 138 -6.028763 6 H s
46 5.515231 2 C pz 112 -4.677334 4 C pz
128 4.478608 5 H s 111 3.779929 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437354D-01
MO Center= -7.9D-01, -7.5D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.259865 1 C s 43 -28.625718 2 C s
15 7.937796 1 C px 44 6.537570 2 C px
138 -4.744921 6 H s 128 4.547453 5 H s
110 3.922551 4 C px 105 2.620989 4 C s
158 -1.630629 8 H s 112 -1.619852 4 C pz
Vector 43 Occ=0.000000D+00 E= 1.491845D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.339040 4 C s 43 -10.594199 2 C s
168 6.469036 9 H s 110 -6.364428 4 C px
148 -6.205269 7 H s 46 -5.843723 2 C pz
16 5.205133 1 C py 138 4.957193 6 H s
128 -4.666726 5 H s 178 -3.449595 10 H s
Vector 44 Occ=0.000000D+00 E= 1.554917D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.823024 2 C s 109 -17.657465 4 C s
14 -13.108409 1 C s 158 -7.259335 8 H s
80 -6.678051 3 Cl s 17 5.232192 1 C pz
168 5.242331 9 H s 148 3.966724 7 H s
110 3.798147 4 C px 44 -3.581850 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662338D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.293079 2 C s 109 -17.174031 4 C s
14 -7.565162 1 C s 45 -5.775252 2 C py
46 5.258928 2 C pz 178 4.376361 10 H s
111 -4.165345 4 C py 80 -2.462733 3 Cl s
128 -2.278990 5 H s 158 2.140061 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840366D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.073123 2 C s 14 18.497140 1 C s
44 9.961740 2 C px 80 6.251295 3 Cl s
45 -4.944505 2 C py 15 4.853574 1 C px
128 -3.411996 5 H s 110 -3.331252 4 C px
112 3.281225 4 C pz 109 -2.908826 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938000D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.071432 2 C s 109 -21.035946 4 C s
14 -17.435474 1 C s 110 8.180315 4 C px
46 6.561397 2 C pz 45 -5.800330 2 C py
44 -5.278567 2 C px 138 -5.018887 6 H s
15 -4.496012 1 C px 111 -4.223007 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197173D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.813420 4 C s 80 -17.330712 3 Cl s
45 9.920158 2 C py 43 -6.872957 2 C s
46 4.487378 2 C pz 111 4.259301 4 C py
82 3.900161 3 Cl py 168 3.676376 9 H s
83 3.606409 3 Cl pz 64 3.240227 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.396418D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.979182 2 C s 109 -12.517931 4 C s
44 7.749558 2 C px 80 -7.097116 3 Cl s
14 -6.734726 1 C s 111 -5.332383 4 C py
128 -4.759927 5 H s 112 4.368872 4 C pz
177 -3.646041 10 H s 110 -3.516495 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543822D-01
MO Center= -6.1D-01, -2.1D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.437613 2 C s 14 -21.813159 1 C s
109 -12.096713 4 C s 10 -7.764728 1 C s
39 7.070156 2 C s 148 4.406225 7 H s
178 -4.376598 10 H s 105 -3.452824 4 C s
147 3.377176 7 H s 16 -2.872253 1 C py
Vector 51 Occ=0.000000D+00 E= 2.591050D-01
MO Center= 1.3D-01, -8.6D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.772923 4 C s 14 -11.291459 1 C s
110 -9.477460 4 C px 46 -7.603350 2 C pz
138 6.434910 6 H s 45 4.848958 2 C py
15 -4.583407 1 C px 178 -4.443516 10 H s
137 3.742438 6 H s 111 3.401357 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972109D-01
MO Center= -6.0D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.994488 2 C s 109 -19.053116 4 C s
80 -17.811599 3 Cl s 46 7.093232 2 C pz
14 5.393405 1 C s 157 -5.007123 8 H s
177 -4.952243 10 H s 111 -4.226762 4 C py
110 3.542024 4 C px 167 -3.467372 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565214D-01
MO Center= -3.9D-01, -7.0D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.507696 2 C s 10 -6.360424 1 C s
14 -5.140148 1 C s 105 3.956767 4 C s
44 -3.757557 2 C px 80 -3.652430 3 Cl s
109 -3.402469 4 C s 110 3.045878 4 C px
46 2.789645 2 C pz 6 2.250748 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658576D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.650632 2 C s 105 -6.286310 4 C s
80 -4.807486 3 Cl s 109 -4.032746 4 C s
46 3.325609 2 C pz 14 -2.223463 1 C s
82 2.233857 3 Cl py 101 2.210840 4 C s
45 -1.972953 2 C py 44 -1.869809 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883310D-01
MO Center= 1.8D-01, 7.3D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.082135 2 C s 46 4.205828 2 C pz
43 -4.158928 2 C s 14 3.986301 1 C s
178 3.701011 10 H s 64 -3.429074 3 Cl s
105 -2.979653 4 C s 110 2.689804 4 C px
138 -2.647325 6 H s 44 -2.610340 2 C px
Vector 56 Occ=0.000000D+00 E= 4.002258D-01
MO Center= -2.6D-01, -1.7D-01, -6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.547093 2 C s 109 -14.333944 4 C s
110 4.858511 4 C px 128 3.773187 5 H s
46 3.069655 2 C pz 158 -2.973813 8 H s
80 -2.948695 3 Cl s 17 2.883719 1 C pz
157 -2.886203 8 H s 39 -2.863738 2 C s
Vector 57 Occ=0.000000D+00 E= 4.008979D-01
MO Center= -5.9D-01, -6.9D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.543615 4 C s 10 7.069393 1 C s
45 4.000358 2 C py 147 -3.550602 7 H s
111 3.193351 4 C py 80 -3.153936 3 Cl s
128 3.068879 5 H s 137 -2.894628 6 H s
43 -2.856974 2 C s 112 -2.838437 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177552D-01
MO Center= 3.5D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.567623 2 C s 14 9.497416 1 C s
109 6.882409 4 C s 39 5.429051 2 C s
10 -4.600896 1 C s 46 -3.542483 2 C pz
44 2.792950 2 C px 105 -2.613351 4 C s
178 -2.344118 10 H s 64 -2.013733 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.299260D-01
MO Center= -2.4D-01, 1.6D-01, -4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.713560 4 C s 14 -8.666864 1 C s
10 5.416382 1 C s 44 -4.742635 2 C px
43 -2.919478 2 C s 105 -2.821624 4 C s
45 2.345714 2 C py 15 -2.157582 1 C px
40 1.788566 2 C px 80 1.796715 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.410821D-01
MO Center= 6.3D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.838138 2 C s 105 -5.010490 4 C s
109 3.254594 4 C s 10 -2.245821 1 C s
46 -1.976257 2 C pz 35 -1.862498 2 C s
177 -1.863013 10 H s 178 -1.678473 10 H s
138 -1.484743 6 H s 101 1.379227 4 C s
Vector 61 Occ=0.000000D+00 E= 4.459961D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.315312 2 C s 14 -12.779685 1 C s
109 -6.243008 4 C s 80 -4.161592 3 Cl s
44 -4.089316 2 C px 46 3.722174 2 C pz
105 -3.042964 4 C s 39 -2.831463 2 C s
15 -2.783746 1 C px 178 1.968921 10 H s
Vector 62 Occ=0.000000D+00 E= 4.579411D-01
MO Center= -4.4D-01, -3.3D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.597214 2 C s 14 -4.890924 1 C s
80 -4.155541 3 Cl s 109 -4.038112 4 C s
10 -3.740519 1 C s 128 -2.319276 5 H s
111 -2.186484 4 C py 177 -2.161023 10 H s
178 -2.089159 10 H s 17 1.985739 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619216D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.085405 2 C s 46 -5.302318 2 C pz
109 5.039102 4 C s 14 -4.795811 1 C s
43 -4.193303 2 C s 45 3.337159 2 C py
178 -3.044406 10 H s 138 2.549017 6 H s
110 -2.464871 4 C px 64 2.306833 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900078D-01
MO Center= -7.7D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.348073 2 C s 80 -5.099330 3 Cl s
105 -4.186389 4 C s 46 4.008414 2 C pz
110 3.935640 4 C px 138 -3.720788 6 H s
16 -2.916327 1 C py 178 2.628904 10 H s
148 1.873805 7 H s 39 1.708607 2 C s
Vector 65 Occ=0.000000D+00 E= 4.991499D-01
MO Center= -4.7D-01, -9.9D-01, -7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.096320 1 C s 39 -10.906875 2 C s
6 -3.251392 1 C s 167 -2.963318 9 H s
35 2.898758 2 C s 177 2.637726 10 H s
127 -2.170591 5 H s 105 1.966431 4 C s
46 1.946395 2 C pz 27 -1.781576 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.096518D-01
MO Center= 3.4D-02, -7.8D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.604172 4 C s 39 4.371847 2 C s
80 -3.622370 3 Cl s 101 -3.059106 4 C s
109 -2.964254 4 C s 14 2.573808 1 C s
64 2.154701 3 Cl s 128 1.880809 5 H s
122 -1.786138 4 C dyy 137 -1.745148 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189809D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.772519 2 C s 14 -8.069060 1 C s
39 -6.641780 2 C s 80 -2.888664 3 Cl s
13 2.802999 1 C pz 44 -2.687818 2 C px
158 2.554814 8 H s 167 2.508713 9 H s
110 2.144138 4 C px 147 2.048648 7 H s
Vector 68 Occ=0.000000D+00 E= 5.267916D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.867582 1 C s 43 -5.758411 2 C s
39 -4.100931 2 C s 148 3.117741 7 H s
147 -2.702279 7 H s 177 2.416443 10 H s
105 2.338835 4 C s 12 2.293064 1 C py
6 -2.230110 1 C s 15 1.585266 1 C px
Vector 69 Occ=0.000000D+00 E= 5.306536D-01
MO Center= 4.1D-01, -9.4D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.852223 1 C s 109 -4.751703 4 C s
105 4.279365 4 C s 10 -3.957238 1 C s
39 3.003638 2 C s 137 -3.017245 6 H s
40 -2.921825 2 C px 44 2.546077 2 C px
11 -2.320773 1 C px 15 2.112527 1 C px
Vector 70 Occ=0.000000D+00 E= 5.423540D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.576465 4 C s 80 -4.714413 3 Cl s
109 2.794344 4 C s 64 2.717811 3 Cl s
39 -2.566453 2 C s 127 -2.556123 5 H s
12 2.112657 1 C py 41 1.978118 2 C py
44 1.723879 2 C px 43 1.643734 2 C s
Vector 71 Occ=0.000000D+00 E= 5.485891D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.984340 2 C s 39 7.956850 2 C s
80 -7.054588 3 Cl s 109 -4.595596 4 C s
105 -3.707655 4 C s 11 -3.542369 1 C px
44 3.282007 2 C px 177 -3.265943 10 H s
128 -2.683442 5 H s 111 -2.569101 4 C py
Vector 72 Occ=0.000000D+00 E= 5.569812D-01
MO Center= -1.8D-01, -8.0D-01, -6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.617860 2 C s 109 -9.829811 4 C s
14 -9.681192 1 C s 64 -4.747889 3 Cl s
10 -3.384224 1 C s 15 -2.666797 1 C px
45 -2.271330 2 C py 105 -2.082791 4 C s
107 -2.066611 4 C py 44 -1.979362 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650486D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.566039 2 C s 14 -17.381295 1 C s
39 8.864202 2 C s 109 -8.566017 4 C s
10 -5.478775 1 C s 177 -5.269018 10 H s
105 -3.732679 4 C s 64 -3.440687 3 Cl s
15 -2.994779 1 C px 178 -2.635899 10 H s
Vector 74 Occ=0.000000D+00 E= 5.924189D-01
MO Center= 3.8D-01, -1.3D+00, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.460088 1 C s 44 5.758765 2 C px
39 5.013362 2 C s 110 -4.784400 4 C px
43 -4.663372 2 C s 46 -4.218955 2 C pz
137 4.197196 6 H s 127 -4.008418 5 H s
177 -3.330102 10 H s 112 2.955309 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.928140D-01
MO Center= -5.8D-01, -2.9D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.734907 2 C s 109 -16.939926 4 C s
10 7.376595 1 C s 64 -6.815473 3 Cl s
157 -4.913470 8 H s 14 4.795544 1 C s
45 -4.056989 2 C py 110 3.567373 4 C px
167 -3.503377 9 H s 46 2.802671 2 C pz
Vector 76 Occ=0.000000D+00 E= 6.219050D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.538164 2 C s 80 -12.629915 3 Cl s
105 -8.747639 4 C s 39 6.332049 2 C s
10 5.284583 1 C s 46 4.361449 2 C pz
45 4.312900 2 C py 157 -3.823602 8 H s
107 -3.649063 4 C py 41 -3.400248 2 C py
Vector 77 Occ=0.000000D+00 E= 6.579044D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.492305 2 C s 109 -15.436359 4 C s
39 -11.876160 2 C s 105 9.549391 4 C s
10 -5.237755 1 C s 80 -4.796815 3 Cl s
14 4.646891 1 C s 46 3.801303 2 C pz
111 -3.817864 4 C py 110 3.757035 4 C px
Vector 78 Occ=0.000000D+00 E= 6.689368D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.759866 2 C s 39 -14.130806 2 C s
10 10.230187 1 C s 14 -9.765509 1 C s
109 -9.748954 4 C s 40 3.877727 2 C px
35 3.665462 2 C s 44 -3.113403 2 C px
105 3.099627 4 C s 11 2.739024 1 C px
Vector 79 Occ=0.000000D+00 E= 7.122653D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.449406 2 C s 39 -12.616001 2 C s
14 -11.050377 1 C s 10 7.495792 1 C s
105 4.451323 4 C s 109 -4.352099 4 C s
35 3.491787 2 C s 11 2.558340 1 C px
15 -2.482043 1 C px 40 2.097706 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332876D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.185324 2 C s 14 5.078500 1 C s
105 -3.875380 4 C s 109 3.674624 4 C s
43 -3.653644 2 C s 10 -2.365105 1 C s
106 -2.008647 4 C px 80 -1.949203 3 Cl s
147 -1.693132 7 H s 136 1.679837 6 H s
Vector 81 Occ=0.000000D+00 E= 7.683734D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.829952 1 C s 14 -4.508393 1 C s
39 -2.868764 2 C s 105 -2.054223 4 C s
80 1.713409 3 Cl s 6 -1.661795 1 C s
109 1.546807 4 C s 46 -1.295094 2 C pz
11 1.230632 1 C px 110 -1.168355 4 C px
Vector 82 Occ=0.000000D+00 E= 7.727745D-01
MO Center= 2.0D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.758441 2 C s 39 -11.390496 2 C s
64 8.725913 3 Cl s 80 -6.420542 3 Cl s
10 4.735237 1 C s 14 -4.198273 1 C s
63 -3.268879 3 Cl s 35 3.086709 2 C s
90 -1.956576 3 Cl dxx 58 1.845902 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.297610D-01
MO Center= -6.9D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.212816 2 C s 80 -2.423677 3 Cl s
44 1.574536 2 C px 109 -1.417054 4 C s
106 1.406838 4 C px 40 -1.365076 2 C px
136 -1.298102 6 H s 128 -1.237130 5 H s
42 -1.181439 2 C pz 110 -1.070377 4 C px
Vector 84 Occ=0.000000D+00 E= 8.748656D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.005018 4 C px 40 -2.013052 2 C px
136 -1.688545 6 H s 44 1.560774 2 C px
110 -1.473072 4 C px 108 -1.428112 4 C pz
14 1.387472 1 C s 138 1.367333 6 H s
128 -1.225315 5 H s 126 1.180086 5 H s
Vector 85 Occ=0.000000D+00 E= 9.042969D-01
MO Center= 1.9D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.551687 2 C s 109 -6.662173 4 C s
10 -4.641402 1 C s 64 3.403947 3 Cl s
105 3.377627 4 C s 39 -3.097862 2 C s
80 -2.685844 3 Cl s 42 -2.480035 2 C pz
40 -1.786290 2 C px 46 1.700144 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.357894D-01
MO Center= -4.8D-01, -3.3D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.611676 2 C pz 39 4.525496 2 C s
40 -3.678280 2 C px 105 -3.004280 4 C s
41 -2.832538 2 C py 106 2.562218 4 C px
177 2.501253 10 H s 176 2.340868 10 H s
11 -2.070233 1 C px 10 -2.052370 1 C s
Vector 87 Occ=0.000000D+00 E= 9.495328D-01
MO Center= -4.8D-01, -7.3D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.033415 2 C s 105 -4.729698 4 C s
43 -4.552534 2 C s 41 -2.776400 2 C py
14 2.681955 1 C s 109 2.531827 4 C s
10 -2.397107 1 C s 46 -2.313285 2 C pz
110 -2.169478 4 C px 64 1.858386 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.786997D-01
MO Center= -3.0D-03, -5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.464803 3 Cl s 39 5.103684 2 C s
14 3.138507 1 C s 35 -2.074583 2 C s
63 1.895772 3 Cl s 43 -1.697815 2 C s
41 1.525416 2 C py 58 -1.532488 2 C dzz
177 -1.532006 10 H s 105 1.370720 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005628D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.688926 2 C s 105 -3.690318 4 C s
39 3.474328 2 C s 109 -2.697989 4 C s
12 -2.313251 1 C py 80 -1.627400 3 Cl s
146 1.611684 7 H s 64 -1.529237 3 Cl s
101 1.418713 4 C s 16 1.289430 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025385D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.417640 1 C s 64 2.098608 3 Cl s
109 -2.047666 4 C s 10 -1.783922 1 C s
43 -1.782898 2 C s 41 1.478317 2 C py
12 -1.351253 1 C py 128 1.307083 5 H s
40 -1.297619 2 C px 105 1.177979 4 C s
Vector 91 Occ=0.000000D+00 E= 1.085936D+00
MO Center= -1.0D+00, -3.3D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.108309 2 C s 13 -3.992015 1 C pz
42 3.688069 2 C pz 10 -3.661073 1 C s
39 3.265707 2 C s 14 -2.790439 1 C s
64 -2.097339 3 Cl s 166 -1.914330 9 H s
6 1.773223 1 C s 17 1.702565 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103489D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.708949 2 C s 43 6.599963 2 C s
14 -4.737125 1 C s 105 -4.330079 4 C s
41 -3.348106 2 C py 64 -3.185370 3 Cl s
44 -2.586889 2 C px 40 2.329854 2 C px
12 2.034917 1 C py 10 -1.891546 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117184D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.398140 2 C s 109 -4.512365 4 C s
41 3.832337 2 C py 64 -3.744666 3 Cl s
10 -3.575258 1 C s 46 2.933831 2 C pz
45 -2.358070 2 C py 12 -2.218326 1 C py
13 1.912171 1 C pz 80 -1.831801 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138516D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.830663 2 C s 39 -4.401056 2 C s
14 -3.904179 1 C s 109 -3.357931 4 C s
42 -2.740196 2 C pz 41 2.503160 2 C py
35 1.944054 2 C s 12 -1.730529 1 C py
176 -1.503322 10 H s 64 1.416954 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159671D+00
MO Center= -5.9D-01, -4.8D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.840577 2 C s 10 4.734685 1 C s
105 -2.868943 4 C s 46 2.793416 2 C pz
101 2.789838 4 C s 6 -2.051019 1 C s
178 1.956959 10 H s 119 1.846877 4 C dxx
27 -1.802192 1 C dyy 177 1.750270 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192560D+00
MO Center= -3.1D-01, -8.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.498380 2 C s 105 -10.372494 4 C s
39 8.254120 2 C s 10 -5.353649 1 C s
109 -5.196681 4 C s 14 -4.570267 1 C s
107 -3.617160 4 C py 101 3.531653 4 C s
80 -3.085350 3 Cl s 124 2.614685 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203222D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.521093 1 C s 105 -5.347793 4 C s
43 3.093071 2 C s 11 3.071085 1 C px
6 -2.758114 1 C s 40 2.756248 2 C px
29 -2.657727 1 C dzz 157 -1.826555 8 H s
27 -1.813104 1 C dyy 101 1.796867 4 C s
Vector 98 Occ=0.000000D+00 E= 1.231334D+00
MO Center= -1.3D-01, -7.0D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.412117 2 C s 10 4.386461 1 C s
40 4.026502 2 C px 109 3.801813 4 C s
105 -3.762970 4 C s 11 2.940588 1 C px
39 2.458033 2 C s 107 -2.247323 4 C py
110 -1.875544 4 C px 53 -1.795470 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260829D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.811242 4 C s 10 -3.642841 1 C s
41 3.450757 2 C py 107 3.304930 4 C py
109 -3.090265 4 C s 14 2.897510 1 C s
39 -2.582312 2 C s 80 2.556228 3 Cl s
43 -2.448725 2 C s 44 2.332823 2 C px
Vector 100 Occ=0.000000D+00 E= 1.264738D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.987099 2 C s 109 -5.579622 4 C s
39 -5.258261 2 C s 105 2.991206 4 C s
14 -2.876461 1 C s 10 -2.474480 1 C s
58 2.476330 2 C dzz 35 2.407103 2 C s
11 -1.742957 1 C px 41 1.731191 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306573D+00
MO Center= -6.9D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.108645 1 C s 39 -4.033440 2 C s
40 -2.887853 2 C px 10 -2.390590 1 C s
119 2.231093 4 C dxx 136 -2.189244 6 H s
101 1.928859 4 C s 11 1.636055 1 C px
122 1.500412 4 C dyy 107 1.328840 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327241D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.966618 2 C s 10 2.826346 1 C s
39 2.718364 2 C s 109 2.665002 4 C s
6 -2.130825 1 C s 24 -1.874540 1 C dxx
40 -1.743697 2 C px 58 -1.496553 2 C dzz
64 -1.445289 3 Cl s 29 -1.413852 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355874D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.500304 2 C s 39 -3.931155 2 C s
146 -3.121279 7 H s 101 2.912329 4 C s
119 2.772121 4 C dxx 41 2.667453 2 C py
177 -2.425369 10 H s 42 -2.213422 2 C pz
14 -2.169861 1 C s 27 2.178825 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373566D+00
MO Center= -3.6D-01, -8.2D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.319019 2 C s 39 -6.878478 2 C s
14 -5.257675 1 C s 109 -4.798168 4 C s
40 3.782495 2 C px 35 3.091397 2 C s
80 -3.068591 3 Cl s 56 2.795928 2 C dyy
6 2.773942 1 C s 29 2.580136 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.391119D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.697315 2 C s 39 7.484089 2 C s
109 -6.186853 4 C s 177 -3.797251 10 H s
40 -2.539184 2 C px 14 -2.505367 1 C s
80 -2.513552 3 Cl s 10 -2.004433 1 C s
28 -1.803182 1 C dyz 24 -1.626740 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401173D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.735792 2 C s 43 -5.073067 2 C s
109 4.581024 4 C s 10 -4.517591 1 C s
137 -2.811446 6 H s 35 -2.655000 2 C s
105 -2.596275 4 C s 106 2.239642 4 C px
56 -2.132497 2 C dyy 53 -1.839926 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416685D+00
MO Center= -6.6D-01, -9.7D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.421257 4 C s 105 4.217665 4 C s
156 2.913121 8 H s 126 2.863158 5 H s
101 -2.693356 4 C s 122 -2.553807 4 C dyy
166 -2.508368 9 H s 13 -2.495302 1 C pz
28 2.245711 1 C dyz 176 -2.214008 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432507D+00
MO Center= -2.0D-01, -8.5D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.825255 2 C s 10 -7.603252 1 C s
109 -4.809641 4 C s 6 3.531625 1 C s
29 3.336714 1 C dzz 105 3.303790 4 C s
80 -3.239072 3 Cl s 166 -3.215749 9 H s
27 2.573238 1 C dyy 24 2.379321 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452797D+00
MO Center= -5.3D-01, -9.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.872622 1 C s 6 -5.401617 1 C s
43 4.864533 2 C s 29 -4.304567 1 C dzz
39 -4.106281 2 C s 105 4.035992 4 C s
156 3.409476 8 H s 27 -3.356605 1 C dyy
24 -3.201135 1 C dxx 14 -3.123005 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497594D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.998086 2 C s 43 -8.991309 2 C s
109 8.526730 4 C s 105 -8.283187 4 C s
10 -8.177913 1 C s 14 -3.880338 1 C s
157 3.475282 8 H s 35 -3.145646 2 C s
53 -3.060339 2 C dxx 46 -2.827801 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515461D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.983105 2 C s 10 -5.097763 1 C s
26 -3.205004 1 C dxz 105 3.108440 4 C s
43 -2.644890 2 C s 55 -2.632445 2 C dxz
56 -2.577734 2 C dyy 166 1.908943 9 H s
58 -1.830959 2 C dzz 35 -1.801170 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534458D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.183242 2 C s 105 -10.485549 4 C s
14 3.642490 1 C s 43 2.946758 2 C s
10 2.883108 1 C s 54 -2.827831 2 C dxy
80 -2.811875 3 Cl s 41 -2.712034 2 C py
157 -2.666458 8 H s 11 -2.503671 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549564D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.135190 2 C s 43 -13.441674 2 C s
14 9.897400 1 C s 10 -7.547421 1 C s
35 -5.919468 2 C s 176 4.756673 10 H s
58 -4.678229 2 C dzz 6 4.474825 1 C s
56 -3.778706 2 C dyy 53 -3.341694 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.647747D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.229330 2 C s 136 5.250046 6 H s
109 -5.158141 4 C s 119 -4.567077 4 C dxx
176 -4.213508 10 H s 64 -3.870783 3 Cl s
57 -3.386662 2 C dyz 101 -3.142449 4 C s
10 -2.876130 1 C s 27 2.743228 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690490D+00
MO Center= -1.9D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.607018 1 C s 126 -4.646655 5 H s
80 -3.880904 3 Cl s 64 3.784088 3 Cl s
53 -3.464088 2 C dxx 101 3.462719 4 C s
54 3.418523 2 C dxy 6 3.384271 1 C s
123 -3.389196 4 C dyz 120 2.476038 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762432D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.059731 3 Cl s 39 -6.443489 2 C s
80 -5.528662 3 Cl s 95 -4.635650 3 Cl dzz
90 -4.597645 3 Cl dxx 93 -4.613740 3 Cl dyy
35 3.153675 2 C s 53 2.864104 2 C dxx
109 2.797501 4 C s 58 2.538131 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247891D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.226200 4 C s 43 -1.604854 2 C s
14 -1.517681 1 C s 74 -1.440912 3 Cl px
75 1.371776 3 Cl py 71 1.284684 3 Cl px
72 -1.225459 3 Cl py 78 -0.903312 3 Cl py
77 0.875492 3 Cl px 76 -0.775262 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260164D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.489092 2 C s 39 -2.551042 2 C s
76 1.521680 3 Cl pz 74 -1.407636 3 Cl px
14 -1.396276 1 C s 73 -1.359533 3 Cl pz
71 1.243037 3 Cl px 80 -1.161635 3 Cl s
109 -1.008105 4 C s 10 0.982572 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333026D+00
MO Center= 4.9D-01, 8.7D-01, 5.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.694647 2 C s 39 3.199594 2 C s
105 -2.114809 4 C s 14 -2.099817 1 C s
10 -1.983074 1 C s 109 -1.767379 4 C s
85 1.170123 3 Cl dxy 6 0.857676 1 C s
46 0.774343 2 C pz 86 -0.765518 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.353945D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.177032 4 C s 43 2.105530 2 C s
10 1.862638 1 C s 109 -1.635046 4 C s
14 1.365301 1 C s 80 -1.135149 3 Cl s
40 1.017256 2 C px 46 0.975841 2 C pz
107 -0.962193 4 C py 41 -0.877876 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369155D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.854981 3 Cl s 75 1.594568 3 Cl py
109 -1.535100 4 C s 42 1.524161 2 C pz
76 1.270372 3 Cl pz 39 1.213754 2 C s
72 -1.192884 3 Cl py 45 -1.119624 2 C py
73 -0.930723 3 Cl pz 46 -0.835221 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431484D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.954598 2 C s 40 -1.521129 2 C px
10 -1.206082 1 C s 101 1.209190 4 C s
126 -1.093126 5 H s 86 1.077422 3 Cl dxz
136 -1.071603 6 H s 156 1.068334 8 H s
43 0.967524 2 C s 109 -0.947092 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467217D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.006501 2 C s 14 2.846817 1 C s
39 2.726838 2 C s 109 1.534775 4 C s
41 -1.240551 2 C py 46 1.167526 2 C pz
177 1.024649 10 H s 105 -1.001259 4 C s
42 0.932404 2 C pz 178 0.929775 10 H s
Vector 124 Occ=0.000000D+00 E= 2.579020D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.325088 2 C s 109 -3.314592 4 C s
146 -2.674180 7 H s 176 2.364965 10 H s
156 2.335626 8 H s 13 -1.844671 1 C pz
42 1.760004 2 C pz 14 -1.671581 1 C s
39 -1.678641 2 C s 136 -1.328381 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602188D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.461622 3 Cl s 39 -3.880381 2 C s
43 -3.557445 2 C s 90 -1.764492 3 Cl dxx
63 -1.730071 3 Cl s 94 1.515200 3 Cl dyz
41 -1.335719 2 C py 88 -1.274482 3 Cl dyz
14 1.216362 1 C s 109 1.149770 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669170D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.449974 9 H s 109 -2.990747 4 C s
64 -2.841762 3 Cl s 136 -2.593113 6 H s
14 2.560694 1 C s 13 1.362338 1 C pz
80 1.328096 3 Cl s 45 -1.310622 2 C py
44 1.241426 2 C px 41 1.184494 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694732D+00
MO Center= 1.8D-01, -1.3D+00, 4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.776164 5 H s 109 3.481579 4 C s
136 1.770282 6 H s 64 1.623254 3 Cl s
101 -1.528829 4 C s 128 -1.427648 5 H s
125 -1.186059 5 H s 108 -1.076158 4 C pz
80 -1.063600 3 Cl s 119 -1.057662 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743663D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.988674 1 C s 10 -2.304338 1 C s
43 -2.192761 2 C s 146 2.119804 7 H s
156 1.396063 8 H s 39 1.356698 2 C s
136 -1.211778 6 H s 12 -0.972558 1 C py
44 0.798254 2 C px 104 0.769331 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779376D+00
MO Center= 2.6D-01, -9.4D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.559821 6 H s 176 2.482886 10 H s
43 2.439811 2 C s 126 -1.984589 5 H s
146 -1.865628 7 H s 106 -1.854390 4 C px
166 1.831124 9 H s 12 1.658259 1 C py
110 1.557546 4 C px 138 -1.223441 6 H s
Vector 130 Occ=0.000000D+00 E= 2.851929D+00
MO Center= -1.0D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.783987 10 H s 42 2.330465 2 C pz
14 2.034114 1 C s 106 1.756019 4 C px
136 -1.710900 6 H s 40 -1.699977 2 C px
41 -1.695895 2 C py 178 -1.611596 10 H s
146 1.588978 7 H s 46 -1.571081 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873230D+00
MO Center= -3.3D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.352548 2 C s 14 5.266084 1 C s
136 2.841369 6 H s 166 2.664580 9 H s
101 -2.482430 4 C s 126 2.494535 5 H s
156 2.378878 8 H s 109 2.289145 4 C s
122 -1.762690 4 C dyy 6 -1.722732 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943032D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.863194 8 H s 10 -2.571398 1 C s
43 -1.908669 2 C s 126 -1.881151 5 H s
166 1.795929 9 H s 14 1.608409 1 C s
105 1.311588 4 C s 6 -1.073706 1 C s
123 -1.045405 4 C dyz 146 0.966269 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029633D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.709762 7 H s 43 -2.426195 2 C s
136 1.686362 6 H s 109 1.676749 4 C s
12 -1.302386 1 C py 10 -1.283414 1 C s
105 -1.089983 4 C s 25 0.856709 1 C dxy
120 0.794083 4 C dxy 39 -0.758719 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085237D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.619172 2 C s 166 -2.137878 9 H s
28 1.331973 1 C dyz 156 1.213371 8 H s
13 -1.196047 1 C pz 176 1.076552 10 H s
26 1.052577 1 C dxz 80 -0.899268 3 Cl s
22 -0.851679 1 C dyz 17 0.837217 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141896D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.883779 2 C s 109 -1.336056 4 C s
156 1.299597 8 H s 14 -1.098805 1 C s
39 -1.098203 2 C s 126 0.958898 5 H s
26 0.848895 1 C dxz 20 -0.752299 1 C dxz
41 0.699434 2 C py 146 -0.702728 7 H s
Vector 136 Occ=0.000000D+00 E= 3.211019D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.823184 2 C s 126 2.013031 5 H s
123 1.491068 4 C dyz 105 -1.350905 4 C s
156 1.245491 8 H s 39 -1.203974 2 C s
146 1.179645 7 H s 6 -1.093269 1 C s
117 -1.042472 4 C dyz 121 0.959702 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240916D+00
MO Center= 1.8D-01, -5.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.048200 2 C s 43 -2.838986 2 C s
35 -2.397307 2 C s 64 -1.903870 3 Cl s
53 -1.738935 2 C dxx 41 1.576133 2 C py
57 1.541989 2 C dyz 109 1.535672 4 C s
42 1.519808 2 C pz 101 1.490613 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253069D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.772428 1 C s 43 -2.278114 2 C s
40 1.752636 2 C px 120 -1.624763 4 C dxy
146 -1.535615 7 H s 109 1.370494 4 C s
106 -1.241055 4 C px 114 1.127944 4 C dxy
176 -1.013751 10 H s 166 -0.979372 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317336D+00
MO Center= -2.1D-01, -8.5D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.283119 2 C s 126 2.557028 5 H s
105 -1.633248 4 C s 42 1.520590 2 C pz
10 -1.328827 1 C s 166 -1.288868 9 H s
156 -1.281161 8 H s 136 1.262761 6 H s
43 1.237752 2 C s 176 1.202188 10 H s
Vector 140 Occ=0.000000D+00 E= 3.322597D+00
MO Center= -3.7D-01, -8.5D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.926936 1 C s 105 -3.559043 4 C s
109 2.768663 4 C s 11 2.735532 1 C px
40 2.502864 2 C px 43 -2.132939 2 C s
6 -1.775182 1 C s 101 1.773744 4 C s
39 -1.549615 2 C s 29 -1.530298 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.391332D+00
MO Center= 1.9D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.547957 8 H s 13 1.453638 1 C pz
105 1.382541 4 C s 42 -1.218181 2 C pz
9 1.078053 1 C pz 10 -1.014464 1 C s
6 1.000589 1 C s 146 -0.909372 7 H s
104 -0.896483 4 C pz 80 -0.851142 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404437D+00
MO Center= -5.8D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.845030 2 C s 109 -2.622099 4 C s
176 -2.213311 10 H s 42 -1.889021 2 C pz
136 -1.733244 6 H s 41 1.670938 2 C py
11 -1.540808 1 C px 35 1.544734 2 C s
53 1.541038 2 C dxx 10 -1.524184 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414586D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.106261 2 C s 10 -2.648130 1 C s
40 -2.655657 2 C px 11 -2.035174 1 C px
105 -2.000206 4 C s 14 1.700137 1 C s
101 1.683123 4 C s 126 -1.450636 5 H s
24 -1.344340 1 C dxx 53 1.198174 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434748D+00
MO Center= -7.0D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.747942 2 C s 156 2.444470 8 H s
9 -2.165150 1 C pz 10 2.144554 1 C s
39 -1.772941 2 C s 57 1.715609 2 C dyz
11 1.498005 1 C px 40 1.348551 2 C px
166 -1.313793 9 H s 13 -1.304394 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452833D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173538 2 C py 109 -1.857956 4 C s
43 1.544864 2 C s 12 -1.484685 1 C py
105 1.457999 4 C s 25 -1.441940 1 C dxy
26 -1.412539 1 C dxz 136 -1.165735 6 H s
19 1.055451 1 C dxy 39 -1.058435 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477345D+00
MO Center= -3.7D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.194099 2 C s 109 3.677310 4 C s
43 -3.486048 2 C s 105 -3.009126 4 C s
176 2.889874 10 H s 42 2.368326 2 C pz
41 -2.100778 2 C py 58 -1.838837 2 C dzz
106 1.662008 4 C px 38 1.646212 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542635D+00
MO Center= -3.4D-01, -4.3D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.219039 2 C dxy 25 1.924248 1 C dxy
105 1.775477 4 C s 146 1.764106 7 H s
156 -1.742034 8 H s 39 -1.610086 2 C s
55 -1.550330 2 C dxz 107 1.440229 4 C py
8 -1.416988 1 C py 109 -1.241646 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553025D+00
MO Center= -2.6D-01, -4.1D-01, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.274304 2 C s 176 -2.882313 10 H s
14 -2.845051 1 C s 6 2.798927 1 C s
40 2.471184 2 C px 166 -2.339229 9 H s
105 -2.320733 4 C s 156 -2.262376 8 H s
56 2.030789 2 C dyy 29 1.917368 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.568958D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.472039 2 C s 105 -2.849588 4 C s
39 2.746129 2 C s 166 2.614262 9 H s
28 -2.455210 1 C dyz 57 2.376211 2 C dyz
9 2.255650 1 C pz 156 -2.119811 8 H s
176 2.122497 10 H s 13 2.055715 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585095D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.918999 7 H s 166 -2.414490 9 H s
8 -2.347521 1 C py 55 2.257919 2 C dxz
12 -1.753021 1 C py 28 1.743540 1 C dyz
126 -1.707106 5 H s 39 1.344329 2 C s
25 1.276011 1 C dxy 26 1.177004 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615611D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.985597 2 C s 14 -3.568739 1 C s
136 -2.656266 6 H s 101 2.635510 4 C s
109 -2.575916 4 C s 119 2.325008 4 C dxx
176 -2.219838 10 H s 126 -1.903769 5 H s
58 1.889978 2 C dzz 54 1.799754 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694386D+00
MO Center= -6.7D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.096298 2 C dxy 120 1.997988 4 C dxy
136 1.888396 6 H s 102 -1.819993 4 C px
123 -1.687314 4 C dyz 146 -1.662560 7 H s
126 -1.653228 5 H s 119 -1.389356 4 C dxx
122 1.050632 4 C dyy 176 -0.970463 10 H s
Vector 153 Occ=0.000000D+00 E= 3.742847D+00
MO Center= -1.1D+00, -7.2D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.765139 2 C s 136 1.748485 6 H s
102 -1.587723 4 C px 120 1.388023 4 C dxy
123 -1.266988 4 C dyz 109 1.245968 4 C s
119 -1.094641 4 C dxx 146 -1.007706 7 H s
126 -0.985835 5 H s 105 -0.832013 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847104D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.401016 2 C s 25 -0.832886 1 C dxy
39 0.760254 2 C s 176 -0.723022 10 H s
109 -0.689491 4 C s 136 0.614796 6 H s
102 -0.609107 4 C px 129 0.570140 5 H px
106 0.541207 4 C px 132 -0.543470 5 H px
Vector 155 Occ=0.000000D+00 E= 3.876084D+00
MO Center= -7.6D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511873 1 C s 109 -1.530903 4 C s
39 -1.367368 2 C s 105 1.317109 4 C s
11 -1.252724 1 C px 57 1.224272 2 C dyz
136 -1.148813 6 H s 157 -1.145195 8 H s
110 1.094964 4 C px 46 1.063778 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.893979D+00
MO Center= 6.0D-01, -1.8D+00, 4.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.587872 2 C s 39 1.371727 2 C s
109 -1.276967 4 C s 80 -1.132166 3 Cl s
10 -1.053631 1 C s 64 -0.823889 3 Cl s
141 0.729993 6 H pz 11 -0.682839 1 C px
144 -0.653243 6 H pz 131 0.641307 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901696D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.260068 2 C s 14 -1.506648 1 C s
39 -1.090978 2 C s 44 -0.930015 2 C px
121 -0.851349 4 C dxz 80 -0.739263 3 Cl s
141 -0.726377 6 H pz 46 0.648582 2 C pz
144 0.639755 6 H pz 115 0.602646 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941251D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.064487 6 H s 42 1.005061 2 C pz
109 -0.983368 4 C s 46 0.857353 2 C pz
176 0.837273 10 H s 177 0.814779 10 H s
119 -0.796663 4 C dxx 40 -0.788101 2 C px
64 -0.790074 3 Cl s 39 0.708953 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961481D+00
MO Center= -9.5D-01, -5.3D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.308095 1 C s 43 -1.969505 2 C s
11 -1.120634 1 C px 39 -1.115106 2 C s
126 -1.069701 5 H s 44 0.968725 2 C px
64 0.948318 3 Cl s 105 0.950426 4 C s
6 0.916770 1 C s 147 -0.895011 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005985D+00
MO Center= -3.5D-01, 8.2D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.912431 2 C s 41 1.273136 2 C py
40 1.247440 2 C px 14 -1.171342 1 C s
166 0.833949 9 H s 10 0.698305 1 C s
64 -0.700456 3 Cl s 119 0.683821 4 C dxx
136 -0.667339 6 H s 120 -0.656237 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.012910D+00
MO Center= -4.3D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.645158 2 C s 105 -1.813625 4 C s
43 -1.629876 2 C s 14 1.283008 1 C s
107 -1.066494 4 C py 101 0.895119 4 C s
35 -0.878456 2 C s 13 0.832489 1 C pz
109 0.783160 4 C s 122 0.717363 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044817D+00
MO Center= -1.2D+00, -3.8D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.831782 4 C s 39 -1.500795 2 C s
42 -0.974126 2 C pz 12 0.949574 1 C py
107 0.834868 4 C py 28 0.826284 1 C dyz
106 -0.783224 4 C px 54 -0.710689 2 C dxy
160 0.691527 8 H py 163 -0.692110 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054299D+00
MO Center= -4.0D-01, -6.7D-02, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.170507 4 C s 41 1.842968 2 C py
10 -1.494052 1 C s 40 -1.183492 2 C px
43 -1.004048 2 C s 182 0.849163 10 H px
39 -0.838154 2 C s 107 0.839487 4 C py
179 -0.773960 10 H px 42 -0.709334 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.085570D+00
MO Center= -5.9D-01, -1.2D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.011039 2 C s 105 -2.374279 4 C s
10 -1.569911 1 C s 107 -1.432033 4 C py
12 1.151385 1 C py 106 1.042987 4 C px
35 -0.894494 2 C s 41 -0.882660 2 C py
40 -0.670673 2 C px 101 0.668414 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185664D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.296389 2 C s 105 -2.300944 4 C s
10 -1.947269 1 C s 11 -1.446722 1 C px
126 1.156097 5 H s 40 1.142626 2 C px
121 1.101955 4 C dxz 103 0.838702 4 C py
55 -0.779574 2 C dxz 172 0.699112 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213728D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.521551 2 C s 39 2.728010 2 C s
64 -2.418035 3 Cl s 105 -2.243900 4 C s
136 2.223137 6 H s 109 -2.135278 4 C s
119 -1.448666 4 C dxx 14 1.319991 1 C s
126 1.304811 5 H s 121 1.231324 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494648D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.084286 2 C s 80 -2.532474 3 Cl s
14 2.342932 1 C s 109 -1.905259 4 C s
177 -1.280489 10 H s 126 -1.120346 5 H s
105 1.104433 4 C s 6 1.080542 1 C s
136 -1.076579 6 H s 46 0.906457 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507122D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.270896 3 Cl s 63 6.719323 3 Cl s
90 -4.355814 3 Cl dxx 93 -4.306529 3 Cl dyy
95 -4.286347 3 Cl dzz 62 -3.729676 3 Cl s
109 3.571112 4 C s 84 -3.175018 3 Cl dxx
87 -3.176345 3 Cl dyy 89 -3.185266 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753015D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.341319 2 C s 36 -1.501582 2 C px
7 -1.260949 1 C px 80 -1.204442 3 Cl s
64 1.197730 3 Cl s 40 -1.065590 2 C px
103 0.976685 4 C py 6 -0.937008 1 C s
14 -0.925547 1 C s 24 -0.905068 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892733D+00
MO Center= 2.2D-01, -1.3D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.768716 2 C s 14 -1.694938 1 C s
109 -1.247261 4 C s 103 -1.088285 4 C py
127 0.950712 5 H s 37 -0.925088 2 C py
114 0.832753 4 C dxy 80 -0.823291 3 Cl s
104 0.801313 4 C pz 56 0.791878 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923462D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.030642 2 C s 110 -1.083077 4 C px
14 -1.076375 1 C s 102 1.049463 4 C px
137 1.054186 6 H s 177 -1.012235 10 H s
46 -0.991205 2 C pz 37 -0.877656 2 C py
178 -0.866160 10 H s 139 0.848294 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969480D+00
MO Center= -1.6D+00, -5.3D-01, -8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.435497 4 C s 166 -1.152017 9 H s
22 1.123512 1 C dyz 9 -1.104454 1 C pz
64 1.107770 3 Cl s 126 0.995011 5 H s
8 -0.927035 1 C py 55 -0.851012 2 C dxz
176 -0.810937 10 H s 167 0.721112 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989484D+00
MO Center= -1.5D+00, -1.4D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.519039 2 C s 109 -2.135878 4 C s
8 1.158954 1 C py 54 1.081565 2 C dxy
146 -1.077062 7 H s 9 -0.938658 1 C pz
150 0.820502 7 H py 39 -0.793898 2 C s
55 -0.784603 2 C dxz 156 0.744023 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615679D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745113 2 C s 101 5.304945 4 C s
43 -4.195899 2 C s 35 3.867141 2 C s
105 3.416887 4 C s 116 -2.348385 4 C dyy
113 -2.335112 4 C dxx 118 -2.335299 4 C dzz
50 -2.226858 2 C dyy 47 -2.200684 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694440D+00
MO Center= -1.4D+00, -3.1D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.624790 1 C s 6 6.267196 1 C s
18 -3.033003 1 C dxx 21 -3.034003 1 C dyy
23 -3.039364 1 C dzz 39 2.511657 2 C s
27 -2.456755 1 C dyy 24 -2.390319 1 C dxx
29 -2.373175 1 C dzz 43 -2.038006 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749443D+00
MO Center= 1.0D-01, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.925103 2 C s 105 -5.512349 4 C s
101 -4.100704 4 C s 35 3.834197 2 C s
10 -3.422931 1 C s 52 -2.160994 2 C dzz
109 2.149302 4 C s 50 -2.129745 2 C dyy
47 -2.116847 2 C dxx 58 -2.114181 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418406D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.061703 3 Cl s 63 4.922721 3 Cl s
61 -3.140312 3 Cl s 84 -2.626007 3 Cl dxx
87 -2.629043 3 Cl dyy 89 -2.628328 3 Cl dzz
90 -2.041717 3 Cl dxx 93 -2.028044 3 Cl dyy
95 -2.029520 3 Cl dzz 109 1.530304 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582386D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.644854 3 Cl pz 67 2.623381 3 Cl pz
69 -2.209362 3 Cl py 66 -2.191268 3 Cl py
73 -1.885359 3 Cl pz 43 1.696706 2 C s
72 1.572704 3 Cl py 109 -1.069006 4 C s
76 1.025881 3 Cl pz 75 -0.856059 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584552D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.231154 3 Cl px 65 3.205385 3 Cl px
71 -2.304651 3 Cl px 74 1.257934 3 Cl px
69 -1.088387 3 Cl py 66 -1.079797 3 Cl py
72 0.777428 3 Cl py 77 -0.599407 3 Cl px
70 -0.579882 3 Cl pz 67 -0.575340 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.682651D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.494577 3 Cl py 69 2.491652 3 Cl py
67 2.210660 3 Cl pz 70 2.207887 3 Cl pz
39 1.950215 2 C s 72 -1.923779 3 Cl py
73 -1.707124 3 Cl pz 43 -1.367349 2 C s
75 1.351280 3 Cl py 65 1.235798 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445637D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.968021 4 C s 101 5.595622 4 C s
39 5.418834 2 C s 97 -3.962876 4 C s
43 -3.882633 2 C s 116 -2.422775 4 C dyy
118 -2.413774 4 C dzz 14 2.387976 1 C s
113 -2.391104 4 C dxx 96 2.241977 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482872D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.677070 1 C s 6 5.464724 1 C s
2 -4.173034 1 C s 39 3.260786 2 C s
105 -3.188592 4 C s 24 -2.594016 1 C dxx
18 -2.561985 1 C dxx 21 -2.536947 1 C dyy
23 -2.548261 1 C dzz 27 -2.537847 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524186D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.466939 2 C s 10 -5.164916 1 C s
105 -4.942379 4 C s 35 4.086097 2 C s
43 -3.969163 2 C s 31 -3.916199 2 C s
58 -3.039654 2 C dzz 53 -2.917188 2 C dxx
56 -2.899363 2 C dyy 109 2.901322 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202767D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767052 3 Cl s
59 -1.555154 3 Cl s 64 1.133894 3 Cl s
63 1.098698 3 Cl s 62 0.780908 3 Cl s
84 -0.620465 3 Cl dxx 87 -0.620996 3 Cl dyy
89 -0.620869 3 Cl dzz 90 -0.452794 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.960 0.968 0.973 0.968 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.838 0.634 0.887 0.922 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.875 0.882 0.993 0.987 0.992 0.986 0.993 0.993 0.973 0.958
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.978 0.999 0.980 0.978 0.968 0.866 0.904 0.993 0.993 0.975
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.941 0.823 0.859 0.707 0.687 0.849 0.574 0.856 0.846 0.734
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.737 0.945 0.956 0.964 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.986 0.986 0.986 0.966 0.973
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.853 0.858
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.978
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.980 0.979 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.855 0.952 0.940
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.769 0.749 0.726 0.760
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.924 0.976 0.962 0.966 0.996 0.994 0.971 0.964 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.922 0.860 0.928 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.998 0.998 0.999 0.948 0.948 0.988 0.989 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10263006 y = 0.13478938 z = 0.09829510
moments of inertia (a.u.)
------------------
385.371010603692 -42.874280393863 -91.183217276848
-42.874280393863 315.348214286964 -114.692991454489
-91.183217276848 -114.692991454489 477.809909948027
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.323948 -0.714261 0.330036 0.060277
1 0 1 0 -0.640577 0.828299 -1.326913 -0.141963
1 0 0 1 -0.557869 -0.183503 -0.408311 0.033946
2 2 0 0 -23.883346 -76.172434 -74.190429 126.479517
2 1 1 0 -0.713113 -8.548492 -10.638524 18.473903
2 1 0 1 -0.434871 -24.990265 -24.793005 49.348400
2 0 2 0 -24.904508 -94.050658 -84.097263 153.243413
2 0 1 1 -0.925227 -30.066737 -27.503004 56.644514
2 0 0 2 -24.510317 -45.885964 -43.629821 65.005469
Line search:
step= 1.00 grad=-2.2D-06 hess= 6.4D-07 energy= -577.770169 mode=accept
new step= 1.00 predicted energy= -577.770169
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53610528 -0.27655777 -0.61630895
2 C 6.0000 -0.02074556 -0.29471074 -0.58985923
3 Cl 17.0000 0.55241430 1.02033802 0.69099144
4 C 6.0000 0.59898515 -1.55025177 -0.19420454
5 H 1.0000 0.09059672 -2.21262308 0.50611965
6 H 1.0000 1.63942682 -1.75522387 -0.43865419
7 H 1.0000 -1.91677234 0.72772747 -0.83580258
8 H 1.0000 -1.94785891 -0.60446106 0.34690095
9 H 1.0000 -1.89231003 -0.96394212 -1.39844431
10 H 1.0000 0.41496609 0.11677420 -1.50677423
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.2678833362
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0602770715 -0.1419634110 0.0339459459
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 473.9
Time prior to 1st pass: 473.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701691665 -7.32D+02 1.18D-05 1.57D-07 491.8
1.11D-05 1.54D-07
d= 0,ls=0.0,diis 2 -577.7701688808 2.86D-07 6.85D-06 6.72D-07 509.7
6.32D-06 6.63D-07
Total DFT energy = -577.770168880783
One electron energy = -1099.077117883776
Coulomb energy = 413.364081795392
Exchange-Corr. energy = -46.325016128599
Nuclear repulsion energy = 154.267883336200
Numeric. integr. density = 40.999988460505
Total iterative time = 35.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006723D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958945D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093108 2 C s 43 -0.037305 2 C s
35 0.026421 2 C s 53 -0.026224 2 C dxx
56 -0.025613 2 C dyy 58 -0.025208 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919209D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068584 4 C s 101 0.037243 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894697D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451068 1 C s
10 0.070586 1 C s 6 0.035370 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164675D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991808D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.912679 3 Cl py 67 0.774395 3 Cl pz
65 0.290648 3 Cl px 69 0.246224 3 Cl py
70 0.208919 3 Cl pz 68 0.078416 3 Cl px
72 0.040554 3 Cl py 73 0.034405 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980499D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.761162 3 Cl py 65 0.747089 3 Cl px
67 0.616697 3 Cl pz 69 -0.205279 3 Cl py
68 0.201486 3 Cl px 70 0.166321 3 Cl pz
72 -0.033523 3 Cl py 71 0.032894 3 Cl px
73 0.027152 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979812D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.935521 3 Cl px 67 -0.733192 3 Cl pz
66 0.324190 3 Cl py 68 0.252301 3 Cl px
70 -0.197734 3 Cl pz 69 0.087432 3 Cl py
71 0.041162 3 Cl px 73 -0.032269 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.808974D-01
MO Center= 1.1D-01, 4.4D-02, -6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437565 3 Cl s 35 0.322047 2 C s
62 -0.242936 3 Cl s 101 0.181281 4 C s
64 0.156314 3 Cl s 6 0.153128 1 C s
61 -0.134475 3 Cl s 31 -0.109994 2 C s
30 -0.074715 2 C s 80 0.068420 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929439D-01
MO Center= 8.2D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558585 3 Cl s 62 -0.308168 3 Cl s
64 0.228404 3 Cl s 6 -0.201871 1 C s
101 -0.200703 4 C s 35 -0.171855 2 C s
61 -0.169907 3 Cl s 43 0.110838 2 C s
109 -0.088731 4 C s 60 0.082861 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.387184D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341759 4 C s 6 0.336803 1 C s
2 -0.120024 1 C s 97 0.116849 4 C s
10 0.113458 1 C s 105 -0.107685 4 C s
36 -0.103451 2 C px 1 -0.081442 1 C s
146 0.080954 7 H s 96 0.078967 4 C s
Vector 12 Occ=1.000000D+00 E=-5.322738D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328595 2 C s 101 -0.218461 4 C s
6 -0.161617 1 C s 63 -0.158627 3 Cl s
176 0.133955 10 H s 175 0.107413 10 H s
126 -0.105924 5 H s 31 -0.102608 2 C s
64 -0.102446 3 Cl s 103 0.094696 4 C py
Vector 13 Occ=1.000000D+00 E=-4.410843D-01
MO Center= 4.2D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182174 4 C px 136 0.160450 6 H s
38 -0.149409 2 C pz 43 0.148682 2 C s
98 0.129076 4 C px 176 0.116627 10 H s
135 0.114372 6 H s 34 -0.102682 2 C pz
146 0.101591 7 H s 9 -0.098654 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079534D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170100 1 C py 37 0.165931 2 C py
166 -0.158097 9 H s 64 -0.145697 3 Cl s
76 -0.144567 3 Cl pz 75 -0.137224 3 Cl py
4 0.119420 1 C py 63 -0.116195 3 Cl s
74 -0.112155 3 Cl px 9 0.108083 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973678D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186407 4 C py 126 -0.162066 5 H s
36 0.158782 2 C px 7 -0.141357 1 C px
156 0.140539 8 H s 99 0.127842 4 C py
125 -0.117657 5 H s 75 -0.116507 3 Cl py
38 0.109673 2 C pz 9 0.107998 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493082D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170419 2 C px 7 0.164015 1 C px
75 0.143284 3 Cl py 9 0.136750 1 C pz
102 0.132709 4 C px 136 0.130151 6 H s
40 -0.121645 2 C px 104 -0.120675 4 C pz
76 0.117889 3 Cl pz 32 -0.114344 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396914D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195458 1 C py 146 0.175944 7 H s
76 0.158136 3 Cl pz 156 -0.149389 8 H s
37 -0.145617 2 C py 4 0.140159 1 C py
12 0.136046 1 C py 43 -0.126922 2 C s
145 0.124338 7 H s 103 0.120760 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318074D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.212977 3 Cl py 9 0.150756 1 C pz
166 -0.148953 9 H s 66 -0.135839 3 Cl py
38 -0.132447 2 C pz 102 -0.130351 4 C px
156 0.124559 8 H s 5 0.107795 1 C pz
43 0.107695 2 C s 78 0.108224 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.634654D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.352652 3 Cl px 76 0.286200 3 Cl pz
75 -0.271707 3 Cl py 77 0.228004 3 Cl px
65 -0.218581 3 Cl px 78 -0.183818 3 Cl py
79 0.180890 3 Cl pz 67 -0.178408 3 Cl pz
66 0.167085 3 Cl py 71 0.163268 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.559716D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.399628 3 Cl px 76 -0.333676 3 Cl pz
77 0.264770 3 Cl px 65 -0.247221 3 Cl px
79 -0.222258 3 Cl pz 67 0.206311 3 Cl pz
71 0.184961 3 Cl px 75 0.161092 3 Cl py
73 -0.154315 3 Cl pz 176 -0.115153 10 H s
Vector 21 Occ=1.000000D+00 E=-2.008834D-01
MO Center= 5.3D-01, -9.3D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302510 4 C pz 108 0.301163 4 C pz
75 0.293091 3 Cl py 43 0.265621 2 C s
78 0.210000 3 Cl py 80 -0.196049 3 Cl s
107 0.193489 4 C py 100 0.191686 4 C pz
103 0.192224 4 C py 66 -0.179492 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.180479D-02
MO Center= 2.2D-01, 2.1D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.127638 2 C s 80 -1.485563 3 Cl s
45 0.703797 2 C py 46 0.586487 2 C pz
178 -0.525441 10 H s 39 0.451322 2 C s
83 0.444973 3 Cl pz 82 0.392077 3 Cl py
44 0.377324 2 C px 41 0.337623 2 C py
Vector 23 Occ=0.000000D+00 E=-1.953808D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.489059 1 C s 168 -1.124877 9 H s
109 1.056489 4 C s 178 -1.015875 10 H s
128 -0.736374 5 H s 138 -0.735016 6 H s
43 -0.717390 2 C s 44 0.713145 2 C px
46 -0.653599 2 C pz 148 -0.549854 7 H s
Vector 24 Occ=0.000000D+00 E= 2.527763D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.478864 10 H s 43 2.317004 2 C s
14 -1.795649 1 C s 128 1.578396 5 H s
158 1.139648 8 H s 46 -0.946171 2 C pz
109 -0.699230 4 C s 177 -0.558314 10 H s
45 0.546725 2 C py 39 0.317768 2 C s
Vector 25 Occ=0.000000D+00 E= 4.412896D-03
MO Center= -6.4D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.252669 1 C s 109 -1.988873 4 C s
138 1.976024 6 H s 43 -1.396710 2 C s
148 -1.309966 7 H s 128 0.925563 5 H s
158 -0.922125 8 H s 168 -0.741550 9 H s
110 -0.626652 4 C px 44 0.485606 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235730D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.943877 9 H s 148 -2.139757 7 H s
158 -1.070819 8 H s 16 1.028709 1 C py
109 0.940665 4 C s 43 -0.924525 2 C s
14 -0.878922 1 C s 44 -0.882509 2 C px
80 0.767623 3 Cl s 17 0.670616 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295142D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132793 2 C s 14 -4.503370 1 C s
109 -3.813187 4 C s 138 3.387368 6 H s
178 -2.865151 10 H s 128 -2.502351 5 H s
148 1.575823 7 H s 112 1.471721 4 C pz
46 -1.426509 2 C pz 15 -1.398861 1 C px
Vector 28 Occ=0.000000D+00 E= 4.220141D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.603664 2 C s 128 3.565034 5 H s
148 3.362694 7 H s 158 -3.362058 8 H s
109 -3.230724 4 C s 138 -3.061128 6 H s
110 2.614419 4 C px 16 -1.755019 1 C py
44 -1.309823 2 C px 46 1.161498 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.261765D-02
MO Center= 8.3D-02, 9.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.087747 2 C s 109 -6.941916 4 C s
14 -5.129471 1 C s 168 -3.721514 9 H s
178 3.043181 10 H s 46 2.586997 2 C pz
158 2.492262 8 H s 17 -2.261641 1 C pz
45 -2.046418 2 C py 15 -1.940814 1 C px
Vector 30 Occ=0.000000D+00 E= 6.553738D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.149629 2 C s 14 -7.631833 1 C s
109 -4.340809 4 C s 44 -3.831539 2 C px
15 -2.907249 1 C px 178 2.351713 10 H s
80 -2.135925 3 Cl s 46 2.071573 2 C pz
128 2.055738 5 H s 110 2.009596 4 C px
Vector 31 Occ=0.000000D+00 E= 6.740473D-02
MO Center= -3.7D-01, -8.3D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.306875 2 C s 109 -6.872009 4 C s
14 -6.736405 1 C s 45 -4.228845 2 C py
158 2.369441 8 H s 16 2.204743 1 C py
111 -2.118543 4 C py 44 -1.790477 2 C px
178 1.776279 10 H s 110 1.595286 4 C px
Vector 32 Occ=0.000000D+00 E= 8.132201D-02
MO Center= -6.0D-03, 2.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.755405 2 C s 14 -8.709347 1 C s
109 -6.873084 4 C s 15 -2.963780 1 C px
46 2.826132 2 C pz 178 2.796955 10 H s
138 -2.436304 6 H s 110 2.244938 4 C px
111 -2.206796 4 C py 45 -2.177693 2 C py
Vector 33 Occ=0.000000D+00 E= 8.740037D-02
MO Center= 5.5D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.852007 4 C s 45 4.211305 2 C py
44 -4.181279 2 C px 14 -3.828758 1 C s
43 -2.520440 2 C s 128 -1.928245 5 H s
105 1.444947 4 C s 158 1.361282 8 H s
16 -1.288200 1 C py 138 1.156243 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033661D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.563963 4 C s 43 -9.265770 2 C s
46 -6.126724 2 C pz 14 -6.017546 1 C s
44 -4.885689 2 C px 45 4.775336 2 C py
80 4.339072 3 Cl s 111 3.540274 4 C py
15 -3.402634 1 C px 158 -2.884323 8 H s
Vector 35 Occ=0.000000D+00 E= 1.049962D-01
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.324685 1 C s 109 -6.115486 4 C s
44 5.674336 2 C px 111 -3.773804 4 C py
112 3.069348 4 C pz 128 -2.751357 5 H s
15 2.436399 1 C px 46 -2.355644 2 C pz
45 -2.242976 2 C py 178 -2.040365 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077748D-01
MO Center= -6.0D-01, -3.3D-02, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.450117 1 C s 43 -9.406758 2 C s
45 -4.589394 2 C py 80 4.174295 3 Cl s
168 -2.357049 9 H s 83 -1.697856 3 Cl pz
178 1.665235 10 H s 138 -1.586835 6 H s
15 1.501434 1 C px 16 1.290687 1 C py
Vector 37 Occ=0.000000D+00 E= 1.107027D-01
MO Center= 4.6D-01, 3.4D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.179682 2 C s 80 -7.051844 3 Cl s
109 -4.743364 4 C s 46 3.876527 2 C pz
138 -2.752425 6 H s 105 -2.644697 4 C s
82 2.230100 3 Cl py 17 -2.115570 1 C pz
83 2.110056 3 Cl pz 110 1.923264 4 C px
Vector 38 Occ=0.000000D+00 E= 1.150264D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.560902 4 C s 43 -9.085339 2 C s
14 -8.454266 1 C s 44 -7.211242 2 C px
111 5.060683 4 C py 46 -2.875255 2 C pz
80 2.759671 3 Cl s 16 -2.727624 1 C py
15 -2.464668 1 C px 138 -2.087840 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235269D-01
MO Center= -9.7D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.871228 1 C s 43 -10.823907 2 C s
128 -5.733437 5 H s 109 5.338313 4 C s
178 4.119206 10 H s 44 3.895638 2 C px
111 -2.515273 4 C py 110 -1.847906 4 C px
158 -1.852376 8 H s 112 1.611925 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273089D-01
MO Center= -3.6D-01, -1.0D+00, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.763696 1 C s 138 4.754299 6 H s
158 -4.470862 8 H s 148 -3.298131 7 H s
110 -3.170249 4 C px 15 -3.063333 1 C px
128 2.853373 5 H s 109 -2.683039 4 C s
111 2.179473 4 C py 105 1.557316 4 C s
Vector 41 Occ=0.000000D+00 E= 1.365983D-01
MO Center= 4.2D-02, -5.2D-01, 9.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.021865 1 C s 109 -12.500788 4 C s
44 9.158251 2 C px 15 5.486592 1 C px
46 -5.318730 2 C pz 178 -4.556186 10 H s
111 -3.781003 4 C py 148 3.644447 7 H s
112 3.459558 4 C pz 43 -3.257019 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398056D-01
MO Center= -4.3D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.455471 2 C s 14 -20.316941 1 C s
138 6.923068 6 H s 128 -6.489719 5 H s
15 -5.580250 1 C px 110 -5.169020 4 C px
178 -4.429433 10 H s 109 -3.652724 4 C s
112 3.669978 4 C pz 158 2.074123 8 H s
Vector 43 Occ=0.000000D+00 E= 1.468180D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.316880 4 C s 43 -8.937669 2 C s
168 6.741086 9 H s 110 -6.323980 4 C px
148 -5.984467 7 H s 46 -5.903395 2 C pz
16 5.178563 1 C py 138 5.182336 6 H s
128 -4.098715 5 H s 178 -3.616505 10 H s
Vector 44 Occ=0.000000D+00 E= 1.529964D-01
MO Center= -1.4D+00, -3.6D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.514026 2 C s 109 -18.089917 4 C s
14 -17.030186 1 C s 158 -7.159105 8 H s
80 -6.496774 3 Cl s 44 -5.107657 2 C px
17 5.059653 1 C pz 168 4.653879 9 H s
148 4.490756 7 H s 110 4.050675 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636696D-01
MO Center= -6.3D-01, -3.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.983591 2 C s 109 -14.518374 4 C s
14 -9.970413 1 C s 45 -5.058547 2 C py
46 4.780076 2 C pz 178 4.283999 10 H s
111 -3.436004 4 C py 158 2.562275 8 H s
128 -2.249903 5 H s 138 2.056988 6 H s
Vector 46 Occ=0.000000D+00 E= 1.783562D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.775376 1 C s 43 -12.550549 2 C s
44 10.116676 2 C px 109 -6.515064 4 C s
45 -5.530139 2 C py 15 4.814915 1 C px
80 3.538697 3 Cl s 112 3.311425 4 C pz
128 -3.176134 5 H s 127 -2.930197 5 H s
Vector 47 Occ=0.000000D+00 E= 1.914016D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.546911 2 C s 109 -21.225356 4 C s
14 -18.435056 1 C s 110 8.530413 4 C px
46 7.289331 2 C pz 44 -5.732988 2 C px
45 -5.306329 2 C py 138 -5.291083 6 H s
80 -5.221390 3 Cl s 15 -4.603827 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151214D-01
MO Center= 3.4D-01, -4.5D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.981063 4 C s 80 -18.210447 3 Cl s
45 9.919409 2 C py 43 -6.352468 2 C s
46 4.807761 2 C pz 82 4.109602 3 Cl py
111 4.054530 4 C py 168 3.955987 9 H s
83 3.799161 3 Cl pz 64 3.498960 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.325999D-01
MO Center= 1.8D-01, -6.4D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.631505 2 C s 109 -12.326626 4 C s
44 7.595536 2 C px 80 -6.426342 3 Cl s
111 -5.283790 4 C py 128 -4.564764 5 H s
112 4.167864 4 C pz 16 3.422396 1 C py
45 -3.383837 2 C py 110 -2.926120 4 C px
Vector 50 Occ=0.000000D+00 E= 2.501544D-01
MO Center= -5.5D-01, -3.8D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.119922 2 C s 14 -23.732283 1 C s
109 -10.793145 4 C s 10 -7.849923 1 C s
39 7.196261 2 C s 178 -5.795365 10 H s
177 -3.907171 10 H s 148 3.610322 7 H s
105 -3.326725 4 C s 157 3.232392 8 H s
Vector 51 Occ=0.000000D+00 E= 2.536734D-01
MO Center= -3.5D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.607783 4 C s 110 -9.674159 4 C px
14 -8.402982 1 C s 46 -6.948663 2 C pz
138 6.241521 6 H s 43 -5.635315 2 C s
45 4.792365 2 C py 15 -4.467228 1 C px
137 3.668820 6 H s 178 -3.594653 10 H s
Vector 52 Occ=0.000000D+00 E= 2.939580D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.900035 2 C s 109 -19.306218 4 C s
80 -17.341623 3 Cl s 46 6.989268 2 C pz
14 5.790793 1 C s 157 -5.018340 8 H s
177 -4.836885 10 H s 111 -4.163578 4 C py
110 3.653546 4 C px 167 -3.465746 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537458D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.048919 2 C s 10 5.844302 1 C s
105 -5.415194 4 C s 14 4.703587 1 C s
44 3.280193 2 C px 109 2.930276 4 C s
110 -2.768914 4 C px 80 2.307208 3 Cl s
167 -2.257576 9 H s 46 -2.018385 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594948D-01
MO Center= 3.6D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.596200 2 C s 80 -5.625925 3 Cl s
105 -5.269849 4 C s 46 3.762134 2 C pz
109 -3.522507 4 C s 14 -2.803800 1 C s
44 -2.527434 2 C px 10 -2.464064 1 C s
82 2.346244 3 Cl py 101 1.882751 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828287D-01
MO Center= 4.6D-01, 8.9D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.087093 2 C s 109 -5.688215 4 C s
39 -5.550760 2 C s 14 -4.323314 1 C s
64 3.659155 3 Cl s 46 -3.205966 2 C pz
178 -3.188124 10 H s 105 2.761673 4 C s
44 2.275559 2 C px 138 2.194670 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938600D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.276278 4 C s 43 -15.687722 2 C s
45 4.238505 2 C py 110 -3.730646 4 C px
46 -3.630627 2 C pz 10 3.579988 1 C s
157 2.842760 8 H s 158 2.666155 8 H s
17 -2.526851 1 C pz 128 -2.451442 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973704D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.808793 1 C s 43 4.813093 2 C s
128 4.505110 5 H s 80 -4.127137 3 Cl s
110 4.092424 4 C px 39 -3.746007 2 C s
138 -3.557824 6 H s 112 -3.443704 4 C pz
147 -3.226022 7 H s 44 -3.171608 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131911D-01
MO Center= 8.5D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.398741 1 C s 43 -7.857008 2 C s
109 6.090501 4 C s 39 4.944995 2 C s
10 -4.200022 1 C s 46 -3.111952 2 C pz
105 -2.635038 4 C s 44 2.492981 2 C px
64 -2.109972 3 Cl s 178 -2.114487 10 H s
Vector 59 Occ=0.000000D+00 E= 4.269019D-01
MO Center= -3.4D-01, 8.2D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.887928 4 C s 14 8.443257 1 C s
10 -5.308326 1 C s 44 4.572131 2 C px
105 2.542755 4 C s 15 2.077589 1 C px
45 -1.840943 2 C py 64 1.733144 3 Cl s
40 -1.672092 2 C px 16 1.619477 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354503D-01
MO Center= 4.1D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.432397 4 C s 39 6.236111 2 C s
43 4.146805 2 C s 109 2.906906 4 C s
14 -2.851321 1 C s 10 -1.914325 1 C s
177 -1.917205 10 H s 101 1.814062 4 C s
178 -1.742861 10 H s 80 -1.732759 3 Cl s
Vector 61 Occ=0.000000D+00 E= 4.430046D-01
MO Center= 4.4D-01, 1.3D-02, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.210453 1 C s 43 -12.914481 2 C s
44 4.715355 2 C px 109 4.134695 4 C s
15 2.860076 1 C px 46 -2.852570 2 C pz
39 2.680237 2 C s 80 2.480308 3 Cl s
105 2.411982 4 C s 178 -1.997945 10 H s
Vector 62 Occ=0.000000D+00 E= 4.478668D-01
MO Center= -1.7D-01, -5.9D-01, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.104340 2 C s 109 -8.146578 4 C s
80 -6.466204 3 Cl s 39 -5.135301 2 C s
46 4.077191 2 C pz 14 -3.994958 1 C s
111 -3.373783 4 C py 45 -2.847180 2 C py
128 -1.979207 5 H s 127 -1.942452 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560809D-01
MO Center= 4.0D-02, 3.8D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.627366 1 C s 46 5.127569 2 C pz
109 -4.800882 4 C s 39 -4.658412 2 C s
178 3.770879 10 H s 43 -3.545735 2 C s
45 -3.083486 2 C py 105 2.831178 4 C s
177 2.778695 10 H s 10 2.664360 1 C s
Vector 64 Occ=0.000000D+00 E= 4.755457D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.394466 1 C s 105 -4.104378 4 C s
46 4.007198 2 C pz 39 -3.899732 2 C s
43 3.436163 2 C s 138 -3.309928 6 H s
80 -3.117161 3 Cl s 109 2.613070 4 C s
110 2.527960 4 C px 178 2.048940 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922376D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.453938 2 C s 43 7.968453 2 C s
10 -6.943754 1 C s 105 -3.509138 4 C s
80 -3.062875 3 Cl s 16 -3.018435 1 C py
110 2.736421 4 C px 35 -2.491582 2 C s
109 -2.442664 4 C s 177 -2.421365 10 H s
Vector 66 Occ=0.000000D+00 E= 4.982390D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.459314 4 C s 43 5.631800 2 C s
80 -5.179352 3 Cl s 10 4.925426 1 C s
109 -3.395371 4 C s 64 2.795452 3 Cl s
101 -2.266970 4 C s 110 2.090525 4 C px
168 2.062057 9 H s 127 -2.048729 5 H s
Vector 67 Occ=0.000000D+00 E= 5.123686D-01
MO Center= 4.7D-01, -8.7D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.337127 1 C s 43 -10.168938 2 C s
39 8.366978 2 C s 105 4.103660 4 C s
10 -3.793887 1 C s 44 2.450806 2 C px
35 -2.197043 2 C s 106 2.112928 4 C px
137 -2.037264 6 H s 15 1.841330 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166675D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.612238 2 C s 10 -6.096398 1 C s
14 -4.452394 1 C s 105 3.128387 4 C s
13 2.766668 1 C pz 80 -2.699371 3 Cl s
167 2.479354 9 H s 147 2.314674 7 H s
158 2.227714 8 H s 168 -2.096854 9 H s
Vector 69 Occ=0.000000D+00 E= 5.251929D-01
MO Center= -9.2D-01, 5.8D-02, -7.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.710965 2 C s 10 -4.505070 1 C s
105 -3.927459 4 C s 39 3.459773 2 C s
14 -3.392053 1 C s 148 -3.400203 7 H s
177 -2.613734 10 H s 147 2.347627 7 H s
15 -2.270294 1 C px 12 -2.084014 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340105D-01
MO Center= 2.1D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061746 2 C s 80 -5.334075 3 Cl s
109 -3.068682 4 C s 44 3.028358 2 C px
105 2.443675 4 C s 137 -2.313631 6 H s
46 2.047830 2 C pz 10 -2.004353 1 C s
14 1.982136 1 C s 39 1.919229 2 C s
Vector 71 Occ=0.000000D+00 E= 5.415049D-01
MO Center= -9.9D-01, -3.6D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.704303 2 C s 109 -7.624748 4 C s
39 5.314170 2 C s 105 -4.791695 4 C s
110 3.068368 4 C px 11 -2.854859 1 C px
64 -2.682009 3 Cl s 167 -2.649897 9 H s
12 -2.590803 1 C py 46 2.483605 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.469897D-01
MO Center= -8.8D-01, -2.6D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.486012 2 C s 14 -6.720230 1 C s
109 -6.603586 4 C s 80 5.587726 3 Cl s
64 -4.984610 3 Cl s 10 -4.943678 1 C s
39 -3.581416 2 C s 44 -3.559148 2 C px
15 -3.401049 1 C px 128 2.994881 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567765D-01
MO Center= -2.0D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.982348 2 C s 14 -17.957601 1 C s
39 11.404028 2 C s 109 -10.832751 4 C s
10 -6.137840 1 C s 177 -5.868632 10 H s
105 -4.366490 4 C s 80 -4.087452 3 Cl s
64 -3.776187 3 Cl s 178 -2.722551 10 H s
Vector 74 Occ=0.000000D+00 E= 5.839287D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.572593 1 C s 110 -5.528959 4 C px
39 5.496098 2 C s 43 -5.503326 2 C s
44 5.164135 2 C px 46 -4.869188 2 C pz
137 4.727722 6 H s 127 -4.257750 5 H s
177 -3.348867 10 H s 106 -3.229096 4 C px
Vector 75 Occ=0.000000D+00 E= 5.890345D-01
MO Center= -7.0D-01, -2.0D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.155922 2 C s 109 -16.404505 4 C s
10 7.588443 1 C s 14 6.830146 1 C s
64 -6.849644 3 Cl s 157 -4.952286 8 H s
45 -4.111173 2 C py 167 -3.537492 9 H s
111 -2.985093 4 C py 147 -2.770197 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147265D-01
MO Center= -1.3D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.593059 2 C s 80 -11.849364 3 Cl s
105 -8.875161 4 C s 39 7.518591 2 C s
10 5.897199 1 C s 45 4.374166 2 C py
107 -3.986218 4 C py 46 3.899379 2 C pz
157 -3.800011 8 H s 41 -3.581934 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500030D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.770268 2 C s 109 -14.863675 4 C s
39 -11.139881 2 C s 105 8.040385 4 C s
80 -5.902689 3 Cl s 14 5.246137 1 C s
10 -4.342505 1 C s 46 4.142596 2 C pz
111 -3.754893 4 C py 110 3.712753 4 C px
Vector 78 Occ=0.000000D+00 E= 6.644074D-01
MO Center= -4.9D-01, -5.0D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.343015 2 C s 39 -14.357600 2 C s
14 -10.874609 1 C s 10 10.571757 1 C s
109 -9.963939 4 C s 40 4.101830 2 C px
35 3.755593 2 C s 44 -3.429725 2 C px
11 2.845825 1 C px 105 2.840148 4 C s
Vector 79 Occ=0.000000D+00 E= 7.094151D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.440006 2 C s 39 -12.497561 2 C s
14 -11.084195 1 C s 10 7.033630 1 C s
105 4.756311 4 C s 109 -4.596720 4 C s
35 3.467050 2 C s 11 2.463222 1 C px
15 -2.423578 1 C px 58 2.036097 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.284927D-01
MO Center= -1.6D-01, -6.2D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.097245 2 C s 14 4.064828 1 C s
105 -3.795421 4 C s 109 3.596243 4 C s
43 -2.502408 2 C s 106 -2.129790 4 C px
80 -2.099038 3 Cl s 136 1.746391 6 H s
12 1.733194 1 C py 147 -1.719950 7 H s
Vector 81 Occ=0.000000D+00 E= 7.548216D-01
MO Center= -3.2D-01, -2.5D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.639671 1 C s 10 5.421171 1 C s
39 -3.416135 2 C s 6 -1.862073 1 C s
80 1.733031 3 Cl s 105 -1.665596 4 C s
110 -1.514041 4 C px 11 1.445196 1 C px
46 -1.370955 2 C pz 138 1.225968 6 H s
Vector 82 Occ=0.000000D+00 E= 7.675088D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.999219 2 C s 39 -11.410643 2 C s
64 8.761541 3 Cl s 80 -6.618698 3 Cl s
10 5.086858 1 C s 14 -4.410614 1 C s
63 -3.278158 3 Cl s 35 3.093141 2 C s
90 -1.968475 3 Cl dxx 105 -1.951790 4 C s
Vector 83 Occ=0.000000D+00 E= 8.221432D-01
MO Center= -7.6D-01, -5.5D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.696110 2 C s 80 -2.674704 3 Cl s
109 -1.933451 4 C s 44 1.648753 2 C px
40 -1.528003 2 C px 106 1.402161 4 C px
136 -1.343873 6 H s 42 -1.231057 2 C pz
14 1.195461 1 C s 64 1.165882 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.677954D-01
MO Center= 6.7D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.936540 4 C px 40 -1.997706 2 C px
136 -1.622038 6 H s 44 1.469939 2 C px
110 -1.466848 4 C px 14 1.456731 1 C s
39 1.459833 2 C s 108 -1.406201 4 C pz
138 1.326533 6 H s 126 1.201406 5 H s
Vector 85 Occ=0.000000D+00 E= 8.897196D-01
MO Center= 2.0D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.565759 2 C s 109 -7.076395 4 C s
10 -4.864846 1 C s 105 4.322690 4 C s
39 -3.677916 2 C s 64 3.442168 3 Cl s
80 -2.535807 3 Cl s 42 -2.499545 2 C pz
40 -1.886146 2 C px 46 1.604339 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.319304D-01
MO Center= -4.8D-01, -4.1D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.088100 2 C s 42 4.406908 2 C pz
40 -3.463922 2 C px 105 -3.195989 4 C s
41 -3.063939 2 C py 10 -2.521257 1 C s
106 2.375349 4 C px 176 2.332655 10 H s
177 2.255146 10 H s 11 -2.078796 1 C px
Vector 87 Occ=0.000000D+00 E= 9.446151D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.290596 2 C s 43 -4.347290 2 C s
105 -3.862696 4 C s 14 2.862247 1 C s
109 2.480410 4 C s 46 -2.377089 2 C pz
10 -2.284536 1 C s 41 -2.145667 2 C py
110 -2.058851 4 C px 64 1.916716 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.707012D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.973316 3 Cl s 39 5.453162 2 C s
14 2.834379 1 C s 63 2.117645 3 Cl s
35 -2.062877 2 C s 41 1.598163 2 C py
177 -1.576008 10 H s 58 -1.434206 2 C dzz
78 1.333490 3 Cl py 107 1.274756 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992180D-01
MO Center= -6.0D-01, -5.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.381284 2 C s 105 -5.111836 4 C s
39 3.853299 2 C s 109 -2.166799 4 C s
12 -1.832615 1 C py 80 -1.833325 3 Cl s
14 -1.651456 1 C s 101 1.595215 4 C s
64 -1.440099 3 Cl s 46 1.397030 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016173D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.649780 1 C s 109 -2.446956 4 C s
10 -1.926805 1 C s 12 -1.870688 1 C py
41 1.736693 2 C py 64 1.579285 3 Cl s
40 -1.538489 2 C px 146 1.530320 7 H s
43 -1.354652 2 C s 128 1.153182 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079427D+00
MO Center= -9.4D-01, -3.9D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.176424 1 C pz 42 -4.138547 2 C pz
39 -3.501593 2 C s 10 3.330564 1 C s
43 -2.552722 2 C s 14 2.207501 1 C s
64 2.067438 3 Cl s 35 1.869079 2 C s
166 1.842862 9 H s 17 -1.788141 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100448D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.817190 2 C s 39 6.205423 2 C s
14 -5.204805 1 C s 105 -4.261154 4 C s
41 -3.240943 2 C py 64 -2.853137 3 Cl s
44 -2.713397 2 C px 40 2.352285 2 C px
107 -1.918759 4 C py 12 1.878026 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112959D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.031529 2 C s 109 -4.551068 4 C s
10 -4.060415 1 C s 64 -3.922057 3 Cl s
41 3.575018 2 C py 46 3.141931 2 C pz
45 -2.367847 2 C py 105 -2.234969 4 C s
101 2.111445 4 C s 119 2.078637 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123780D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.797213 2 C s 39 -4.880135 2 C s
14 -3.496716 1 C s 109 -3.430136 4 C s
41 3.054047 2 C py 42 -2.411947 2 C pz
12 -2.204190 1 C py 35 1.741784 2 C s
45 -1.532845 2 C py 64 1.384877 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151044D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.360242 4 C s 10 -3.837401 1 C s
101 -3.587773 4 C s 46 -2.583858 2 C pz
119 -2.408223 4 C dxx 124 -2.412439 4 C dzz
6 1.868265 1 C s 43 -1.729731 2 C s
39 1.684276 2 C s 122 -1.633677 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182507D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.438125 2 C s 105 -10.845853 4 C s
39 9.773466 2 C s 14 -5.028229 1 C s
10 -4.986138 1 C s 107 -4.134398 4 C py
109 -3.600590 4 C s 101 3.053863 4 C s
80 -2.857234 3 Cl s 64 -2.494154 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194529D+00
MO Center= -5.9D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.567330 1 C s 105 -5.121432 4 C s
11 3.084615 1 C px 6 -2.759290 1 C s
40 2.714961 2 C px 29 -2.647084 1 C dzz
43 2.482967 2 C s 27 -1.846293 1 C dyy
157 -1.845443 8 H s 101 1.705559 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225535D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.226024 2 C s 10 -4.926437 1 C s
109 -4.726626 4 C s 40 -4.256700 2 C px
11 -3.063452 1 C px 105 2.846496 4 C s
39 -2.242663 2 C s 107 2.057119 4 C py
110 2.000242 4 C px 53 1.852992 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255242D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.174151 4 C s 109 -6.012558 4 C s
39 -4.467232 2 C s 41 3.916683 2 C py
10 -3.859180 1 C s 43 2.726105 2 C s
106 -2.626293 4 C px 107 2.397420 4 C py
45 -2.381500 2 C py 64 -1.960291 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257384D+00
MO Center= -6.1D-01, -6.9D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.235105 2 C s 14 -4.075371 1 C s
109 -3.235910 4 C s 39 -3.038161 2 C s
35 2.585196 2 C s 58 2.331487 2 C dzz
44 -2.068694 2 C px 80 -2.073822 3 Cl s
40 1.887745 2 C px 107 -1.771652 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302745D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.185975 2 C s 14 3.958566 1 C s
40 -2.622190 2 C px 119 2.359511 4 C dxx
10 -2.197600 1 C s 136 -2.189819 6 H s
101 2.022334 4 C s 11 1.750630 1 C px
122 1.583049 4 C dyy 27 1.307682 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320296D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.702085 2 C s 109 2.278286 4 C s
43 -2.142630 2 C s 40 -2.076831 2 C px
6 -1.647941 1 C s 24 -1.602857 1 C dxx
58 -1.555154 2 C dzz 10 1.472850 1 C s
64 -1.372743 3 Cl s 25 1.145579 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350657D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.229871 2 C s 39 -4.422877 2 C s
146 -3.094165 7 H s 101 2.806481 4 C s
119 2.808756 4 C dxx 41 2.626087 2 C py
177 -2.505436 10 H s 14 -2.462803 1 C s
27 2.307012 1 C dyy 42 -2.276649 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369646D+00
MO Center= -3.3D-01, -8.3D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.096017 2 C s 39 -7.084739 2 C s
109 -5.096820 4 C s 14 -5.003559 1 C s
40 3.785749 2 C px 35 3.145666 2 C s
80 -2.915274 3 Cl s 56 2.869771 2 C dyy
6 2.775332 1 C s 29 2.656857 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388944D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.840556 2 C s 39 7.772648 2 C s
109 -6.345405 4 C s 177 -3.763423 10 H s
80 -2.627199 3 Cl s 40 -2.552099 2 C px
10 -2.501854 1 C s 14 -2.462978 1 C s
28 -1.727759 1 C dyz 111 -1.535244 4 C py
Vector 106 Occ=0.000000D+00 E= 1.395721D+00
MO Center= 3.0D-01, -1.3D+00, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.450620 2 C s 10 -4.708560 1 C s
43 -4.288579 2 C s 109 4.082285 4 C s
137 -2.898349 6 H s 35 -2.226965 2 C s
106 2.190445 4 C px 146 -2.134537 7 H s
136 -1.966221 6 H s 56 -1.885576 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412842D+00
MO Center= -7.8D-01, -9.1D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.666735 4 C s 105 4.569955 4 C s
156 3.009341 8 H s 166 -2.618825 9 H s
13 -2.600592 1 C pz 101 -2.610412 4 C s
126 2.611668 5 H s 122 -2.568886 4 C dyy
43 2.460362 2 C s 28 2.358459 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425899D+00
MO Center= 3.1D-02, -1.2D+00, -8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.264668 2 C s 10 -5.457529 1 C s
109 -4.993036 4 C s 105 4.656490 4 C s
80 -3.451502 3 Cl s 39 -2.676485 2 C s
6 2.493132 1 C s 166 -2.413547 9 H s
29 2.401354 1 C dzz 127 -2.198125 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445898D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.386740 1 C s 6 -5.941528 1 C s
29 -4.964428 1 C dzz 39 -4.273416 2 C s
105 3.893109 4 C s 27 -3.678400 1 C dyy
24 -3.609892 1 C dxx 156 3.298299 8 H s
166 3.084336 9 H s 14 -3.007842 1 C s
Vector 110 Occ=0.000000D+00 E= 1.491386D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.983965 2 C s 105 -8.767602 4 C s
109 7.970457 4 C s 43 -6.884002 2 C s
10 -6.221116 1 C s 14 -4.052904 1 C s
157 3.186755 8 H s 53 -2.680769 2 C dxx
35 -2.509837 2 C s 110 -2.513177 4 C px
Vector 111 Occ=0.000000D+00 E= 1.508944D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.088739 2 C s 10 -7.386289 1 C s
43 -5.792679 2 C s 56 -3.207729 2 C dyy
26 -2.817867 1 C dxz 35 -2.818064 2 C s
58 -2.630972 2 C dzz 55 -2.151902 2 C dxz
109 2.146055 4 C s 53 -2.086305 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.530165D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.218793 2 C s 105 -8.767395 4 C s
43 5.845228 2 C s 10 4.512086 1 C s
80 -3.175019 3 Cl s 157 -2.841217 8 H s
54 -2.632072 2 C dxy 177 -2.583759 10 H s
41 -2.327791 2 C py 14 2.311435 1 C s
Vector 113 Occ=0.000000D+00 E= 1.545340D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.621142 2 C s 43 -12.962784 2 C s
14 10.307963 1 C s 10 -6.862411 1 C s
35 -6.119708 2 C s 58 -4.858502 2 C dzz
6 4.721507 1 C s 176 4.656398 10 H s
56 -3.832977 2 C dyy 53 -3.521631 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642612D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.434222 2 C s 109 -5.256202 4 C s
136 5.274141 6 H s 119 -4.601179 4 C dxx
176 -4.253943 10 H s 64 -3.948996 3 Cl s
57 -3.393907 2 C dyz 101 -3.259810 4 C s
10 -2.757968 1 C s 27 2.680680 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.685944D+00
MO Center= -4.5D-02, -4.7D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.632962 1 C s 126 -4.631426 5 H s
80 -3.860151 3 Cl s 64 3.580223 3 Cl s
53 -3.508010 2 C dxx 6 3.483652 1 C s
54 3.470577 2 C dxy 101 3.481777 4 C s
123 -3.399640 4 C dyz 39 2.678023 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758258D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.079361 3 Cl s 39 -6.414362 2 C s
80 -5.560171 3 Cl s 95 -4.639420 3 Cl dzz
90 -4.600414 3 Cl dxx 93 -4.621055 3 Cl dyy
35 3.153684 2 C s 53 2.853656 2 C dxx
109 2.774053 4 C s 58 2.533360 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243516D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.269101 4 C s 43 -1.784462 2 C s
14 -1.429077 1 C s 75 1.427733 3 Cl py
74 -1.399014 3 Cl px 72 -1.266776 3 Cl py
71 1.251551 3 Cl px 78 -0.926330 3 Cl py
77 0.856196 3 Cl px 76 -0.742433 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258198D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.474831 2 C s 39 -2.569726 2 C s
76 1.511489 3 Cl pz 74 -1.425409 3 Cl px
14 -1.411416 1 C s 73 -1.350807 3 Cl pz
71 1.258495 3 Cl px 80 -1.161449 3 Cl s
10 0.993526 1 C s 109 -0.987082 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329833D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.717603 2 C s 39 3.176986 2 C s
14 -2.138936 1 C s 105 -2.121674 4 C s
10 -1.983995 1 C s 109 -1.669235 4 C s
85 1.175785 3 Cl dxy 6 0.861144 1 C s
46 0.821325 2 C pz 91 -0.750867 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.350883D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.130756 4 C s 43 2.112169 2 C s
10 1.859066 1 C s 109 -1.673000 4 C s
14 1.338092 1 C s 80 -1.078579 3 Cl s
40 1.016552 2 C px 107 -0.957918 4 C py
46 0.924243 2 C pz 86 -0.836636 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362472D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.800617 3 Cl s 109 -1.639141 4 C s
75 1.527428 3 Cl py 42 1.489756 2 C pz
39 1.407761 2 C s 76 1.267961 3 Cl pz
45 -1.150979 2 C py 72 -1.135258 3 Cl py
73 -0.930165 3 Cl pz 46 -0.777767 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423550D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.724266 2 C s 40 -1.493980 2 C px
101 1.192773 4 C s 10 -1.148090 1 C s
126 -1.113971 5 H s 86 1.105107 3 Cl dxz
136 -1.060530 6 H s 156 1.031714 8 H s
43 0.970019 2 C s 92 -0.922114 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.460371D+00
MO Center= 4.1D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.906237 1 C s 43 -2.896138 2 C s
39 2.828153 2 C s 109 1.458093 4 C s
41 -1.218536 2 C py 46 1.200494 2 C pz
105 -1.073758 4 C s 177 1.016021 10 H s
42 0.958219 2 C pz 178 0.943518 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575413D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.358632 2 C s 109 -3.409331 4 C s
146 -2.650635 7 H s 156 2.296661 8 H s
176 2.306694 10 H s 13 -1.799879 1 C pz
42 1.778614 2 C pz 14 -1.683551 1 C s
39 -1.535198 2 C s 64 -1.383897 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596658D+00
MO Center= 2.6D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.405269 3 Cl s 39 -3.920905 2 C s
43 -3.394345 2 C s 90 -1.749793 3 Cl dxx
63 -1.702721 3 Cl s 94 1.516577 3 Cl dyz
41 -1.356206 2 C py 88 -1.266558 3 Cl dyz
14 1.124839 1 C s 93 -1.121799 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660436D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.123430 9 H s 14 2.625386 1 C s
109 -2.608437 4 C s 136 -2.499776 6 H s
64 -2.413205 3 Cl s 44 1.359207 2 C px
45 -1.187211 2 C py 13 1.145761 1 C pz
41 1.068791 2 C py 165 -1.019819 9 H s
Vector 127 Occ=0.000000D+00 E= 2.675927D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.517117 4 C s 126 3.046931 5 H s
64 2.472445 3 Cl s 136 1.710698 6 H s
80 -1.385144 3 Cl s 101 -1.235258 4 C s
166 -1.146562 9 H s 128 -1.138418 5 H s
108 -1.036729 4 C pz 45 1.016978 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707316D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.412963 1 C s 126 1.967826 5 H s
146 -1.239423 7 H s 101 -1.233242 4 C s
176 -1.198646 10 H s 39 -1.189965 2 C s
104 -1.116666 4 C pz 14 -1.062202 1 C s
156 -1.036600 8 H s 119 -0.909339 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.771827D+00
MO Center= 4.7D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.467072 2 C s 136 2.717998 6 H s
146 -2.509101 7 H s 126 -2.271204 5 H s
176 2.129286 10 H s 106 -2.010914 4 C px
14 -1.931030 1 C s 12 1.810794 1 C py
110 1.666717 4 C px 109 -1.527515 4 C s
Vector 130 Occ=0.000000D+00 E= 2.841037D+00
MO Center= -2.3D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.233364 10 H s 14 3.899878 1 C s
43 -3.079883 2 C s 42 2.127984 2 C pz
146 1.867664 7 H s 40 -1.739697 2 C px
44 1.619569 2 C px 166 1.550362 9 H s
41 -1.509581 2 C py 46 -1.497136 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861196D+00
MO Center= -3.5D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.649486 2 C s 14 4.622868 1 C s
136 3.213412 6 H s 156 2.884793 8 H s
176 -2.691028 10 H s 166 2.556868 9 H s
101 -2.509346 4 C s 126 2.138636 5 H s
35 1.736262 2 C s 109 1.706162 4 C s
Vector 132 Occ=0.000000D+00 E= 2.936846D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.802184 8 H s 10 -2.435888 1 C s
126 -2.022305 5 H s 43 -1.736224 2 C s
166 1.647092 9 H s 105 1.405108 4 C s
14 1.373194 1 C s 123 -1.054807 4 C dyz
6 -0.979791 1 C s 164 -0.894017 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021059D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.732417 7 H s 43 2.497843 2 C s
109 -1.984563 4 C s 136 -1.872092 6 H s
105 1.448750 4 C s 12 1.330050 1 C py
10 1.031267 1 C s 126 -0.901425 5 H s
25 -0.807331 1 C dxy 16 -0.751696 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082353D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.446564 2 C s 166 -2.032659 9 H s
28 1.304647 1 C dyz 156 1.227476 8 H s
13 -1.190143 1 C pz 176 1.186543 10 H s
26 0.998062 1 C dxz 42 0.968946 2 C pz
80 -0.883894 3 Cl s 22 -0.839072 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135650D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.699342 2 C s 109 -1.431476 4 C s
39 -1.197834 2 C s 14 -1.191509 1 C s
156 1.126674 8 H s 146 -0.958982 7 H s
26 0.860824 1 C dxz 41 0.809410 2 C py
20 -0.746977 1 C dxz 27 0.669427 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180721D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.274269 2 C s 105 -2.261941 4 C s
126 2.169394 5 H s 123 1.480978 4 C dyz
156 1.217126 8 H s 121 1.077713 4 C dxz
166 1.074264 9 H s 117 -1.067870 4 C dyz
6 -1.059329 1 C s 146 0.949978 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214248D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.374800 1 C s 39 -2.753895 2 C s
176 -1.727623 10 H s 35 1.661480 2 C s
42 -1.575967 2 C pz 53 1.485943 2 C dxx
40 1.267546 2 C px 166 -1.110637 9 H s
123 1.079696 4 C dyz 64 1.031401 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.230069D+00
MO Center= 1.0D-01, -6.0D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.891602 2 C s 109 -2.319803 4 C s
39 -2.185062 2 C s 35 1.827171 2 C s
156 1.632417 8 H s 64 1.614941 3 Cl s
40 -1.574153 2 C px 41 -1.561461 2 C py
57 -1.444926 2 C dyz 10 -1.419992 1 C s
Vector 139 Occ=0.000000D+00 E= 3.295411D+00
MO Center= 5.4D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.932905 4 C s 10 -3.380173 1 C s
109 -1.548525 4 C s 137 1.270365 6 H s
39 -1.247821 2 C s 11 -1.116854 1 C px
41 1.118428 2 C py 107 1.100419 4 C py
106 -1.089285 4 C px 42 -1.077166 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314825D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.700802 1 C s 39 -3.144579 2 C s
126 -2.657060 5 H s 11 2.576546 1 C px
43 -2.367636 2 C s 40 2.262747 2 C px
6 -1.972727 1 C s 101 1.888370 4 C s
109 1.886690 4 C s 27 -1.712135 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.352738D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.205832 8 H s 39 -1.039645 2 C s
35 0.947573 2 C s 13 -0.889873 1 C pz
6 -0.871592 1 C s 104 0.777612 4 C pz
146 0.780180 7 H s 53 0.772620 2 C dxx
117 0.776057 4 C dyz 109 -0.770757 4 C s
Vector 142 Occ=0.000000D+00 E= 3.399540D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.922891 2 C s 109 -2.507956 4 C s
176 -2.207619 10 H s 42 -2.090792 2 C pz
136 -1.770606 6 H s 10 -1.713140 1 C s
41 1.719619 2 C py 11 -1.490642 1 C px
35 1.486766 2 C s 102 1.351335 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407273D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.322116 2 C s 10 -2.715185 1 C s
40 -2.549269 2 C px 105 -2.139146 4 C s
11 -2.126569 1 C px 101 1.754389 4 C s
126 -1.638807 5 H s 24 -1.453320 1 C dxx
14 1.427460 1 C s 53 1.343281 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429517D+00
MO Center= -9.1D-01, -3.5D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.655775 2 C s 156 2.541782 8 H s
10 2.518989 1 C s 9 -2.223333 1 C pz
39 -2.023328 2 C s 11 1.775017 1 C px
57 1.675781 2 C dyz 40 1.664236 2 C px
13 -1.482448 1 C pz 166 -1.381328 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450679D+00
MO Center= -1.2D+00, -4.1D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.127101 2 C py 109 -1.897757 4 C s
12 -1.546954 1 C py 26 -1.486254 1 C dxz
25 -1.373889 1 C dxy 105 1.345157 4 C s
43 1.333845 2 C s 136 -1.135187 6 H s
146 1.132245 7 H s 45 -1.059282 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473617D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.250578 2 C s 109 3.632440 4 C s
43 -3.321431 2 C s 105 -2.989441 4 C s
176 2.844600 10 H s 42 2.441847 2 C pz
41 -2.179325 2 C py 58 -1.780949 2 C dzz
106 1.646771 4 C px 38 1.621242 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539093D+00
MO Center= -2.9D-01, -4.7D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.443804 2 C dxy 105 2.146764 4 C s
25 1.962839 1 C dxy 39 -1.922931 2 C s
146 1.904284 7 H s 107 1.810656 4 C py
43 -1.473605 2 C s 55 -1.411942 2 C dxz
14 1.229510 1 C s 40 -1.209215 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550438D+00
MO Center= -3.1D-01, -3.5D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.803240 2 C s 156 -2.901489 8 H s
14 -2.836130 1 C s 6 2.719246 1 C s
176 -2.696268 10 H s 40 2.333139 2 C px
166 -2.122315 9 H s 29 2.088236 1 C dzz
105 -2.008339 4 C s 56 1.946834 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565452D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.186067 2 C s 166 2.675741 9 H s
57 2.426956 2 C dyz 28 -2.398815 1 C dyz
176 2.401118 10 H s 39 2.372416 2 C s
105 -2.293991 4 C s 9 2.253145 1 C pz
13 2.085979 1 C pz 126 -1.951304 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584465D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.852088 7 H s 166 -2.553441 9 H s
8 -2.319496 1 C py 55 2.101998 2 C dxz
28 1.919616 1 C dyz 12 -1.666288 1 C py
126 -1.593753 5 H s 25 1.381319 1 C dxy
26 1.207476 1 C dxz 49 -1.128442 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611153D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.865869 2 C s 14 -3.425541 1 C s
136 -2.705723 6 H s 109 -2.667648 4 C s
101 2.567077 4 C s 119 2.324672 4 C dxx
176 -2.250780 10 H s 58 1.926803 2 C dzz
54 1.808005 2 C dxy 126 -1.748038 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687158D+00
MO Center= -5.5D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.277535 2 C dxy 120 2.122355 4 C dxy
136 1.973686 6 H s 102 -1.926056 4 C px
123 -1.836233 4 C dyz 146 -1.830196 7 H s
126 -1.741919 5 H s 119 -1.441117 4 C dxx
122 1.116420 4 C dyy 176 -1.088511 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738221D+00
MO Center= -1.3D+00, -6.6D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.769199 2 C s 136 1.556744 6 H s
102 -1.400115 4 C px 120 1.181635 4 C dxy
109 1.160226 4 C s 123 -1.093571 4 C dyz
119 -0.973865 4 C dxx 146 -0.874171 7 H s
126 -0.798975 5 H s 105 -0.785070 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847440D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.757948 2 C s 39 0.838698 2 C s
25 -0.813451 1 C dxy 176 -0.757682 10 H s
109 -0.701163 4 C s 136 0.630229 6 H s
129 0.573566 5 H px 102 -0.569504 4 C px
119 -0.558822 4 C dxx 132 -0.534735 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873249D+00
MO Center= -1.8D-01, -9.8D-01, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.930485 1 C s 109 -1.313195 4 C s
43 -1.200382 2 C s 105 1.177252 4 C s
11 -1.081478 1 C px 57 1.004531 2 C dyz
157 -0.986934 8 H s 15 0.900412 1 C px
136 -0.887102 6 H s 40 -0.851003 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885592D+00
MO Center= -4.6D-02, -1.5D+00, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.195827 2 C s 109 -1.316043 4 C s
80 -1.295501 3 Cl s 46 1.218706 2 C pz
110 0.886501 4 C px 11 -0.881039 1 C px
39 -0.866140 2 C s 44 -0.834469 2 C px
136 -0.778063 6 H s 121 -0.758192 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888046D+00
MO Center= 9.9D-01, -1.8D+00, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.630558 2 C s 39 1.764067 2 C s
10 -1.017011 1 C s 141 0.954878 6 H pz
144 -0.837654 6 H pz 64 -0.805286 3 Cl s
109 -0.802361 4 C s 108 0.726962 4 C pz
80 -0.712677 3 Cl s 127 -0.651743 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940631D+00
MO Center= -1.1D+00, -2.9D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.066502 6 H s 42 1.001455 2 C pz
109 -0.983647 4 C s 46 0.849349 2 C pz
176 0.826367 10 H s 64 -0.819553 3 Cl s
177 0.806351 10 H s 39 0.799971 2 C s
40 -0.802930 2 C px 119 -0.793602 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961070D+00
MO Center= -9.3D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.203619 1 C s 43 -1.839353 2 C s
39 -1.130763 2 C s 11 -1.112770 1 C px
126 -1.068440 5 H s 105 0.959153 4 C s
44 0.930977 2 C px 64 0.933984 3 Cl s
6 0.914480 1 C s 55 0.904299 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003837D+00
MO Center= -3.5D-01, 6.4D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.865888 2 C s 41 1.262208 2 C py
40 1.246375 2 C px 14 -1.198753 1 C s
166 0.827381 9 H s 10 0.712736 1 C s
64 -0.695508 3 Cl s 119 0.662697 4 C dxx
136 -0.652238 6 H s 120 -0.645628 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013717D+00
MO Center= -5.0D-01, -8.3D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.545936 2 C s 105 -1.718449 4 C s
43 -1.568553 2 C s 14 1.252536 1 C s
107 -1.023419 4 C py 101 0.863930 4 C s
13 0.854820 1 C pz 35 -0.832266 2 C s
109 0.774909 4 C s 122 0.684443 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044609D+00
MO Center= -1.1D+00, -4.0D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.968744 4 C s 39 -1.551277 2 C s
42 -0.999526 2 C pz 12 0.956110 1 C py
107 0.893215 4 C py 106 -0.806106 4 C px
28 0.798282 1 C dyz 54 -0.740381 2 C dxy
101 -0.723609 4 C s 160 0.676866 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052757D+00
MO Center= -4.7D-01, -6.7D-02, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.046038 4 C s 41 1.798176 2 C py
10 -1.494300 1 C s 40 -1.185934 2 C px
43 -0.988002 2 C s 182 0.835833 10 H px
107 0.794512 4 C py 179 -0.752684 10 H px
13 -0.734664 1 C pz 39 -0.717867 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086524D+00
MO Center= -5.4D-01, -1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.060530 2 C s 105 -2.453190 4 C s
10 -1.541712 1 C s 107 -1.487876 4 C py
12 1.121896 1 C py 106 1.076650 4 C px
35 -0.914051 2 C s 41 -0.901183 2 C py
101 0.727638 4 C s 119 0.702377 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.175970D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.001217 2 C s 105 -2.802686 4 C s
126 1.537533 5 H s 10 -1.507167 1 C s
121 1.440225 4 C dxz 11 -1.415401 1 C px
136 1.315673 6 H s 103 1.176599 4 C py
55 -1.001409 2 C dxz 57 -0.954690 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204153D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.273670 2 C s 64 -2.352970 3 Cl s
109 -2.176474 4 C s 136 1.925713 6 H s
39 1.812363 2 C s 10 1.715609 1 C s
14 1.432742 1 C s 119 -1.404083 4 C dxx
105 -1.325105 4 C s 146 -1.133876 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485699D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.653779 2 C s 109 -2.451002 4 C s
80 -2.073101 3 Cl s 14 2.043624 1 C s
64 -1.433773 3 Cl s 177 -1.336216 10 H s
126 -1.191378 5 H s 136 -1.139205 6 H s
6 1.010867 1 C s 105 0.955041 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502715D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.199997 3 Cl s 63 6.665637 3 Cl s
90 -4.324928 3 Cl dxx 93 -4.287733 3 Cl dyy
95 -4.264276 3 Cl dzz 62 -3.703034 3 Cl s
80 -3.486045 3 Cl s 109 3.250585 4 C s
84 -3.154888 3 Cl dxx 87 -3.150838 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747658D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.193780 2 C s 36 -1.502349 2 C px
7 -1.260040 1 C px 64 1.189820 3 Cl s
80 -1.174528 3 Cl s 40 -1.070186 2 C px
103 1.004641 4 C py 6 -0.942871 1 C s
14 -0.905352 1 C s 24 -0.906083 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885184D+00
MO Center= 2.7D-01, -1.3D+00, -2.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.631479 2 C s 14 -1.618145 1 C s
109 -1.214572 4 C s 103 -1.022656 4 C py
127 0.991475 5 H s 37 -0.857491 2 C py
114 0.848269 4 C dxy 80 -0.812570 3 Cl s
104 0.797901 4 C pz 110 0.775431 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917056D+00
MO Center= 5.1D-01, -8.9D-01, -6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.369646 2 C s 14 -1.207867 1 C s
177 -1.083272 10 H s 110 -1.039947 4 C px
137 1.014097 6 H s 102 0.996135 4 C px
46 -0.972217 2 C pz 37 -0.907611 2 C py
178 -0.885941 10 H s 56 0.858044 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968628D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.393858 4 C s 166 -1.153684 9 H s
22 1.132131 1 C dyz 9 -1.121430 1 C pz
64 1.102869 3 Cl s 126 0.971362 5 H s
8 -0.917089 1 C py 55 -0.854797 2 C dxz
176 -0.806191 10 H s 80 -0.723200 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988357D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.528492 2 C s 109 -2.148141 4 C s
8 1.170217 1 C py 54 1.080098 2 C dxy
146 -1.081971 7 H s 9 -0.939395 1 C pz
150 0.829213 7 H py 39 -0.799626 2 C s
55 -0.780323 2 C dxz 156 0.748122 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594207D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.819960 4 C s 39 5.667007 2 C s
105 4.202851 4 C s 43 -3.821153 2 C s
35 3.257590 2 C s 113 -2.610292 4 C dxx
116 -2.619250 4 C dyy 118 -2.609739 4 C dzz
14 1.938002 1 C s 50 -1.890200 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693200D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.253823 1 C s 6 6.124500 1 C s
39 3.390948 2 C s 18 -2.946083 1 C dxx
21 -2.939225 1 C dyy 23 -2.944078 1 C dzz
43 -2.409948 2 C s 27 -2.354036 1 C dyy
24 -2.297707 1 C dxx 29 -2.269924 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736377D+00
MO Center= -6.6D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.495865 2 C s 105 -4.903073 4 C s
35 4.139023 2 C s 10 -4.105356 1 C s
101 -3.340989 4 C s 52 -2.341442 2 C dzz
50 -2.314146 2 C dyy 47 -2.290959 2 C dxx
58 -2.295349 2 C dzz 53 -2.179571 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.418018D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.061196 3 Cl s 63 4.921951 3 Cl s
61 -3.140452 3 Cl s 84 -2.625786 3 Cl dxx
87 -2.628320 3 Cl dyy 89 -2.628009 3 Cl dzz
90 -2.041423 3 Cl dxx 93 -2.027953 3 Cl dyy
95 -2.029263 3 Cl dzz 109 1.530185 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582238D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.629805 3 Cl pz 67 2.608415 3 Cl pz
69 -2.234077 3 Cl py 66 -2.215781 3 Cl py
73 -1.874400 3 Cl pz 43 1.698043 2 C s
72 1.590465 3 Cl py 109 -1.079511 4 C s
76 1.019516 3 Cl pz 75 -0.866258 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584376D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.234032 3 Cl px 65 3.208196 3 Cl px
71 -2.306522 3 Cl px 74 1.258784 3 Cl px
69 -1.047076 3 Cl py 66 -1.038830 3 Cl py
72 0.748199 3 Cl py 70 -0.637050 3 Cl pz
67 -0.632060 3 Cl pz 77 -0.600172 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682166D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.490141 3 Cl py 69 2.487263 3 Cl py
67 2.212791 3 Cl pz 70 2.210081 3 Cl pz
39 1.950079 2 C s 72 -1.920487 3 Cl py
73 -1.708598 3 Cl pz 43 -1.365238 2 C s
75 1.349575 3 Cl py 65 1.240563 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444105D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.046305 4 C s 101 5.620447 4 C s
39 5.290248 2 C s 97 -3.991258 4 C s
43 -3.827803 2 C s 116 -2.438814 4 C dyy
118 -2.430968 4 C dzz 113 -2.407482 4 C dxx
14 2.370154 1 C s 96 2.258463 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482707D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.648894 1 C s 6 5.473851 1 C s
2 -4.172260 1 C s 39 3.378545 2 C s
105 -3.137663 4 C s 24 -2.590373 1 C dxx
18 -2.562334 1 C dxx 21 -2.536419 1 C dyy
23 -2.547416 1 C dzz 27 -2.530060 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523874D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.495622 2 C s 10 -5.204111 1 C s
105 -4.876509 4 C s 35 4.095046 2 C s
43 -3.993434 2 C s 31 -3.926515 2 C s
58 -3.048141 2 C dzz 53 -2.925352 2 C dxx
56 -2.910320 2 C dyy 109 2.890530 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767049 3 Cl s
59 -1.555155 3 Cl s 64 1.133888 3 Cl s
63 1.098686 3 Cl s 62 0.780907 3 Cl s
84 -0.620460 3 Cl dxx 87 -0.620987 3 Cl dyy
89 -0.620863 3 Cl dzz 90 -0.452792 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006710D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959577D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451132 2 C s
39 0.093491 2 C s 43 -0.037459 2 C s
35 0.026506 2 C s 53 -0.026315 2 C dxx
56 -0.025727 2 C dyy 58 -0.025313 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.907047D+00
MO Center= 6.0D-01, -1.6D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451529 4 C s
105 0.061285 4 C s 101 0.035482 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894567D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451074 1 C s
10 0.070543 1 C s 6 0.035352 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163467D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612591 3 Cl s 61 0.499432 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988959D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.838184 3 Cl py 67 0.827764 3 Cl pz
65 0.360155 3 Cl px 69 0.226138 3 Cl py
70 0.223321 3 Cl pz 68 0.097166 3 Cl px
72 0.037131 3 Cl py 73 0.036679 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979283D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.850369 3 Cl py 65 -0.694675 3 Cl px
67 -0.558802 3 Cl pz 69 0.229352 3 Cl py
68 -0.187358 3 Cl px 70 -0.150711 3 Cl pz
72 0.037414 3 Cl py 71 -0.030556 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979002D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.951650 3 Cl px 67 -0.721297 3 Cl pz
66 0.303428 3 Cl py 68 0.256664 3 Cl px
70 -0.194536 3 Cl pz 69 0.081836 3 Cl py
71 0.041843 3 Cl px 73 -0.031724 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.739722D-01
MO Center= 7.1D-02, 9.9D-02, -7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438138 3 Cl s 35 0.330125 2 C s
62 -0.243578 3 Cl s 6 0.164832 1 C s
64 0.155679 3 Cl s 101 0.145368 4 C s
61 -0.135883 3 Cl s 31 -0.111787 2 C s
30 -0.075791 2 C s 105 0.073886 4 C s
Vector 10 Occ=1.000000D+00 E=-6.850102D-01
MO Center= -9.5D-02, 2.3D-01, 5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547714 3 Cl s 62 -0.302035 3 Cl s
6 -0.244411 1 C s 64 0.223433 3 Cl s
35 -0.177970 2 C s 61 -0.167281 3 Cl s
101 -0.139326 4 C s 43 0.106747 2 C s
2 0.088214 1 C s 60 0.081456 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238897D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324304 4 C s 6 0.310577 1 C s
105 -0.131550 4 C s 97 0.116741 4 C s
10 0.113356 1 C s 2 -0.110857 1 C s
36 -0.103031 2 C px 63 0.101921 3 Cl s
35 -0.099055 2 C s 136 -0.081958 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242007D-01
MO Center= 1.0D-02, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314735 2 C s 101 -0.233333 4 C s
63 -0.146560 3 Cl s 6 -0.141245 1 C s
176 0.130866 10 H s 126 -0.123211 5 H s
175 0.107028 10 H s 64 -0.103853 3 Cl s
31 -0.096304 2 C s 105 -0.096763 4 C s
Vector 13 Occ=1.000000D+00 E=-4.361194D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181982 6 H s 102 0.163458 4 C px
38 -0.151742 2 C pz 98 0.122996 4 C px
135 0.114402 6 H s 176 0.114201 10 H s
9 -0.105607 1 C pz 146 0.103960 7 H s
34 -0.103301 2 C pz 35 -0.098913 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037211D-01
MO Center= -6.8D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180615 1 C py 37 0.167549 2 C py
166 -0.167519 9 H s 64 -0.134930 3 Cl s
76 -0.133555 3 Cl pz 4 0.127376 1 C py
165 -0.115308 9 H s 74 -0.113337 3 Cl px
75 -0.113300 3 Cl py 63 -0.112451 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912668D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183383 5 H s 36 0.167556 2 C px
103 0.161560 4 C py 156 0.151176 8 H s
7 -0.145578 1 C px 9 0.121537 1 C pz
125 -0.119188 5 H s 99 0.117025 4 C py
75 -0.113753 3 Cl py 32 0.110544 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438088D-01
MO Center= -2.7D-01, -6.3D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176217 2 C px 136 0.168255 6 H s
7 0.167272 1 C px 102 0.147787 4 C px
75 0.127714 3 Cl py 9 0.121471 1 C pz
126 -0.117463 5 H s 32 -0.116719 2 C px
40 -0.115928 2 C px 146 -0.115004 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369007D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170253 1 C py 156 -0.156561 8 H s
76 0.152884 3 Cl pz 146 0.152526 7 H s
37 -0.150812 2 C py 43 -0.134887 2 C s
4 0.122474 1 C py 12 0.122121 1 C py
176 -0.121930 10 H s 103 0.118439 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262859D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.232060 3 Cl py 166 -0.160219 9 H s
66 -0.149108 3 Cl py 76 0.148066 3 Cl pz
38 -0.141880 2 C pz 9 0.138992 1 C pz
78 0.117905 3 Cl py 8 0.115109 1 C py
42 -0.115612 2 C pz 72 0.110365 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578112D-01
MO Center= 4.8D-01, 8.4D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.356697 3 Cl px 75 -0.312600 3 Cl py
76 0.261095 3 Cl pz 77 0.236081 3 Cl px
65 -0.220848 3 Cl px 78 -0.213514 3 Cl py
66 0.193703 3 Cl py 79 0.169746 3 Cl pz
71 0.164937 3 Cl px 67 -0.161982 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532262D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.394985 3 Cl px 76 -0.336286 3 Cl pz
77 0.264095 3 Cl px 65 -0.244534 3 Cl px
79 -0.226197 3 Cl pz 67 0.208044 3 Cl pz
71 0.182891 3 Cl px 75 0.163715 3 Cl py
73 -0.155561 3 Cl pz 176 -0.115347 10 H s
Vector 21 Occ=0.000000D+00 E=-1.350759D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.452369 2 C s 80 -0.381357 3 Cl s
108 0.279845 4 C pz 75 0.263951 3 Cl py
104 0.255484 4 C pz 78 0.222171 3 Cl py
46 0.190865 2 C pz 107 0.182581 4 C py
100 0.174649 4 C pz 66 -0.158896 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.267535D-02
MO Center= 2.3D-01, 9.3D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.887332 2 C s 80 -1.238310 3 Cl s
178 -0.892399 10 H s 14 0.799552 1 C s
45 0.731720 2 C py 39 0.507070 2 C s
158 -0.507053 8 H s 44 0.439701 2 C px
148 -0.412988 7 H s 83 0.392708 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.579270D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.583999 1 C s 43 -1.804229 2 C s
109 1.508142 4 C s 168 -1.197276 9 H s
178 -0.826241 10 H s 46 -0.811571 2 C pz
80 0.690280 3 Cl s 128 -0.666872 5 H s
148 -0.663958 7 H s 44 0.573052 2 C px
Vector 24 Occ=0.000000D+00 E= 4.258354D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.738796 1 C s 43 -2.614843 2 C s
178 2.359040 10 H s 158 -1.429227 8 H s
128 -1.326484 5 H s 46 0.876482 2 C pz
138 0.727062 6 H s 177 0.544119 10 H s
45 -0.527787 2 C py 110 -0.468049 4 C px
Vector 25 Occ=0.000000D+00 E= 7.730608D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.583942 1 C s 109 -2.548257 4 C s
138 2.012672 6 H s 128 1.397068 5 H s
148 -1.226599 7 H s 43 -0.719483 2 C s
168 -0.631205 9 H s 110 -0.566166 4 C px
178 -0.527468 10 H s 158 -0.523690 8 H s
Vector 26 Occ=0.000000D+00 E= 2.757933D-02
MO Center= -1.4D+00, 4.9D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.973182 9 H s 148 -2.502418 7 H s
16 1.078743 1 C py 128 0.986441 5 H s
138 -0.970352 6 H s 44 -0.948209 2 C px
158 -0.894805 8 H s 43 -0.774348 2 C s
14 -0.600736 1 C s 17 0.520746 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.495161D-02
MO Center= -1.3D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.319611 2 C s 14 -4.690706 1 C s
109 -3.935488 4 C s 138 3.509043 6 H s
178 -2.909401 10 H s 128 -2.384929 5 H s
46 -1.539274 2 C pz 112 1.538213 4 C pz
15 -1.496197 1 C px 168 1.435031 9 H s
Vector 28 Occ=0.000000D+00 E= 4.368773D-02
MO Center= -9.3D-01, -7.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.914207 2 C s 128 3.835791 5 H s
158 -3.470185 8 H s 109 -3.441044 4 C s
148 3.322520 7 H s 138 -3.042242 6 H s
110 2.722023 4 C px 16 -1.744315 1 C py
44 -1.516543 2 C px 46 1.092260 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.579664D-02
MO Center= 1.5D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.051159 2 C s 109 -6.969066 4 C s
14 -5.916991 1 C s 168 -3.721518 9 H s
178 3.110944 10 H s 46 2.561100 2 C pz
158 2.404694 8 H s 17 -2.296708 1 C pz
15 -2.236326 1 C px 44 -2.095293 2 C px
Vector 30 Occ=0.000000D+00 E= 6.976322D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.660100 2 C s 109 -8.010796 4 C s
14 -6.684449 1 C s 45 -4.304297 2 C py
158 2.350647 8 H s 16 2.296245 1 C py
111 -2.248774 4 C py 178 2.064196 10 H s
44 -1.875059 2 C px 110 1.755181 4 C px
Vector 31 Occ=0.000000D+00 E= 7.326910D-02
MO Center= -3.8D-01, 2.4D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.737004 2 C s 14 -8.643055 1 C s
44 -4.507933 2 C px 15 -3.568696 1 C px
80 -2.905409 3 Cl s 178 2.446780 10 H s
46 2.401997 2 C pz 128 2.062991 5 H s
110 1.723856 4 C px 138 -1.405523 6 H s
Vector 32 Occ=0.000000D+00 E= 8.464010D-02
MO Center= -2.4D-01, 1.3D-02, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.362922 2 C s 109 -9.407826 4 C s
14 -5.403683 1 C s 45 -3.886532 2 C py
111 -2.547234 4 C py 138 -2.478422 6 H s
178 2.200329 10 H s 110 2.138983 4 C px
168 2.104005 9 H s 46 1.950807 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.171675D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.379191 4 C s 14 4.063115 1 C s
44 3.097585 2 C px 45 -2.268138 2 C py
128 2.203862 5 H s 43 -1.607257 2 C s
105 -1.368668 4 C s 158 -1.139747 8 H s
111 0.992243 4 C py 148 0.935414 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063329D-01
MO Center= -5.4D-02, 1.4D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.359065 4 C s 46 -5.938216 2 C pz
43 -3.913792 2 C s 45 3.781612 2 C py
80 3.271722 3 Cl s 178 -3.189596 10 H s
17 2.766903 1 C pz 158 -2.520458 8 H s
15 -2.007287 1 C px 138 -1.773699 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093220D-01
MO Center= -6.9D-01, -1.7D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.506479 1 C s 109 -7.020393 4 C s
43 -6.189392 2 C s 45 -5.723273 2 C py
44 4.446543 2 C px 80 3.584439 3 Cl s
15 3.044275 1 C px 111 -2.755903 4 C py
148 -2.191270 7 H s 112 2.025164 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127535D-01
MO Center= 4.4D-02, -4.9D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.470075 2 C s 109 -15.800347 4 C s
44 7.534557 2 C px 14 6.593538 1 C s
80 -5.685805 3 Cl s 111 -4.895329 4 C py
46 4.256196 2 C pz 158 2.563392 8 H s
17 -2.323751 1 C pz 15 2.233153 1 C px
Vector 37 Occ=0.000000D+00 E= 1.156945D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.885518 2 C s 80 -5.982732 3 Cl s
46 3.626706 2 C pz 15 -2.553680 1 C px
128 2.436387 5 H s 105 -2.388000 4 C s
168 -2.273971 9 H s 109 -2.255281 4 C s
14 -2.227669 1 C s 82 2.232778 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.204303D-01
MO Center= 5.3D-01, -4.4D-01, -9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.852431 4 C s 43 9.563257 2 C s
44 4.523402 2 C px 111 -3.869695 4 C py
178 -2.548299 10 H s 80 -2.326121 3 Cl s
158 2.313005 8 H s 16 2.289688 1 C py
46 2.063942 2 C pz 14 1.990147 1 C s
Vector 39 Occ=0.000000D+00 E= 1.264775D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.092442 1 C s 43 -6.502308 2 C s
44 4.055892 2 C px 128 -4.036405 5 H s
178 3.968970 10 H s 158 -3.203088 8 H s
110 -2.559908 4 C px 111 -2.374199 4 C py
148 -2.132997 7 H s 46 2.052108 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310813D-01
MO Center= 2.9D-01, -1.5D+00, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.760283 5 H s 138 4.765769 6 H s
15 -3.988873 1 C px 111 3.890693 4 C py
148 -3.566442 7 H s 44 -3.498628 2 C px
14 -3.329785 1 C s 158 -2.957322 8 H s
110 -2.941309 4 C px 16 2.182262 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413157D-01
MO Center= 6.6D-01, -9.2D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.518688 4 C s 14 -8.177671 1 C s
43 -8.176145 2 C s 44 -7.846536 2 C px
178 6.084342 10 H s 138 -6.024680 6 H s
46 5.517986 2 C pz 112 -4.676827 4 C pz
128 4.478281 5 H s 111 3.779024 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437288D-01
MO Center= -7.9D-01, -7.5D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.263398 1 C s 43 -28.634563 2 C s
15 7.937729 1 C px 44 6.533706 2 C px
138 -4.753221 6 H s 128 4.553003 5 H s
110 3.928625 4 C px 105 2.620718 4 C s
112 -1.625207 4 C pz 158 -1.631395 8 H s
Vector 43 Occ=0.000000D+00 E= 1.491884D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.344959 4 C s 43 -10.623516 2 C s
168 6.470276 9 H s 110 -6.361528 4 C px
148 -6.207091 7 H s 46 -5.843466 2 C pz
16 5.205487 1 C py 138 4.952649 6 H s
128 -4.660792 5 H s 178 -3.447432 10 H s
Vector 44 Occ=0.000000D+00 E= 1.554916D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.827561 2 C s 109 -17.666579 4 C s
14 -13.106899 1 C s 158 -7.258904 8 H s
80 -6.677320 3 Cl s 17 5.232809 1 C pz
168 5.241828 9 H s 148 3.968607 7 H s
110 3.798348 4 C px 44 -3.579905 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662354D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.272964 2 C s 109 -17.168598 4 C s
14 -7.552964 1 C s 45 -5.775569 2 C py
46 5.256168 2 C pz 178 4.375580 10 H s
111 -4.164691 4 C py 80 -2.457857 3 Cl s
128 -2.280613 5 H s 158 2.142004 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840346D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.065586 2 C s 14 18.494208 1 C s
44 9.961605 2 C px 80 6.247221 3 Cl s
45 -4.943674 2 C py 15 4.852654 1 C px
128 -3.411727 5 H s 110 -3.330261 4 C px
112 3.280883 4 C pz 109 -2.907829 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938022D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.077299 2 C s 109 -21.035262 4 C s
14 -17.437823 1 C s 110 8.180374 4 C px
46 6.562159 2 C pz 45 -5.799012 2 C py
44 -5.280012 2 C px 138 -5.018852 6 H s
15 -4.496853 1 C px 111 -4.222786 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197184D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.812333 4 C s 80 -17.331849 3 Cl s
45 9.920934 2 C py 43 -6.869785 2 C s
46 4.488365 2 C pz 111 4.259746 4 C py
82 3.900074 3 Cl py 168 3.676320 9 H s
83 3.606718 3 Cl pz 64 3.240325 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.396344D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.961113 2 C s 109 -12.508759 4 C s
44 7.750408 2 C px 80 -7.099707 3 Cl s
14 -6.720043 1 C s 111 -5.331212 4 C py
128 -4.760631 5 H s 112 4.368519 4 C pz
177 -3.643956 10 H s 110 -3.516859 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543756D-01
MO Center= -6.1D-01, -2.1D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.455996 2 C s 14 -21.822246 1 C s
109 -12.101080 4 C s 10 -7.765801 1 C s
39 7.071358 2 C s 148 4.404878 7 H s
178 -4.380769 10 H s 105 -3.454024 4 C s
147 3.377355 7 H s 16 -2.869353 1 C py
Vector 51 Occ=0.000000D+00 E= 2.590970D-01
MO Center= 1.3D-01, -8.6D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.776497 4 C s 14 -11.282207 1 C s
110 -9.479213 4 C px 46 -7.602399 2 C pz
138 6.435422 6 H s 45 4.848671 2 C py
15 -4.582969 1 C px 178 -4.442272 10 H s
137 3.742786 6 H s 111 3.401332 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972135D-01
MO Center= -6.0D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.990864 2 C s 109 -19.052889 4 C s
80 -17.811249 3 Cl s 46 7.093202 2 C pz
14 5.396519 1 C s 157 -5.007423 8 H s
177 -4.951815 10 H s 111 -4.226729 4 C py
110 3.542192 4 C px 167 -3.467579 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565278D-01
MO Center= -3.9D-01, -7.0D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.496769 2 C s 10 -6.359428 1 C s
14 -5.140226 1 C s 105 3.959996 4 C s
44 -3.756546 2 C px 80 -3.649036 3 Cl s
109 -3.397050 4 C s 110 3.043794 4 C px
46 2.787010 2 C pz 6 2.250370 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658582D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.658526 2 C s 105 -6.284836 4 C s
80 -4.810291 3 Cl s 109 -4.037356 4 C s
46 3.328363 2 C pz 14 -2.225452 1 C s
82 2.234332 3 Cl py 101 2.210499 4 C s
45 -1.973964 2 C py 44 -1.871832 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883422D-01
MO Center= 1.8D-01, 7.3D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.080801 2 C s 46 4.206316 2 C pz
43 -4.155946 2 C s 14 3.985476 1 C s
178 3.701650 10 H s 64 -3.429342 3 Cl s
105 -2.979449 4 C s 110 2.690464 4 C px
138 -2.647515 6 H s 44 -2.610661 2 C px
Vector 56 Occ=0.000000D+00 E= 4.002284D-01
MO Center= -2.6D-01, -1.7D-01, -6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.536457 2 C s 109 -14.291393 4 C s
110 4.866749 4 C px 128 3.786324 5 H s
46 3.069103 2 C pz 80 -2.962501 3 Cl s
158 -2.974609 8 H s 17 2.883390 1 C pz
39 -2.875553 2 C s 157 -2.885389 8 H s
Vector 57 Occ=0.000000D+00 E= 4.008950D-01
MO Center= -5.8D-01, -6.9D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.604205 4 C s 10 7.067713 1 C s
45 4.011278 2 C py 147 -3.549834 7 H s
111 3.198023 4 C py 80 -3.141972 3 Cl s
128 3.053059 5 H s 43 -2.927638 2 C s
137 -2.895362 6 H s 112 -2.830858 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177611D-01
MO Center= 3.5D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.563545 2 C s 14 9.495904 1 C s
109 6.880776 4 C s 39 5.429505 2 C s
10 -4.602048 1 C s 46 -3.542314 2 C pz
44 2.792549 2 C px 105 -2.614957 4 C s
178 -2.344142 10 H s 64 -2.014151 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.299354D-01
MO Center= -2.4D-01, 1.6D-01, -4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.712058 4 C s 14 -8.665615 1 C s
10 5.417643 1 C s 44 -4.742710 2 C px
43 -2.914510 2 C s 105 -2.822933 4 C s
45 2.345699 2 C py 15 -2.157560 1 C px
40 1.789019 2 C px 80 1.794420 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.410892D-01
MO Center= 6.3D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.840822 2 C s 105 -5.012451 4 C s
109 3.252563 4 C s 10 -2.248213 1 C s
46 -1.977223 2 C pz 35 -1.863089 2 C s
177 -1.863952 10 H s 178 -1.679491 10 H s
138 -1.483607 6 H s 101 1.379613 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460048D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.311086 2 C s 14 -12.782720 1 C s
109 -6.238940 4 C s 80 -4.159032 3 Cl s
44 -4.090882 2 C px 46 3.720700 2 C pz
105 -3.043747 4 C s 39 -2.832121 2 C s
15 -2.784640 1 C px 178 1.968633 10 H s
Vector 62 Occ=0.000000D+00 E= 4.579462D-01
MO Center= -4.4D-01, -3.3D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.604103 2 C s 14 -4.886777 1 C s
80 -4.157320 3 Cl s 109 -4.045991 4 C s
10 -3.737720 1 C s 128 -2.319417 5 H s
111 -2.189344 4 C py 177 -2.158157 10 H s
178 -2.084963 10 H s 17 1.983774 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619166D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.085686 2 C s 46 -5.304334 2 C pz
109 5.039219 4 C s 14 -4.800212 1 C s
43 -4.181842 2 C s 45 3.337538 2 C py
178 -3.046268 10 H s 138 2.550265 6 H s
110 -2.466035 4 C px 64 2.304854 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900136D-01
MO Center= -7.7D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.354086 2 C s 80 -5.099938 3 Cl s
105 -4.188037 4 C s 46 4.009613 2 C pz
110 3.935367 4 C px 138 -3.721048 6 H s
16 -2.915099 1 C py 178 2.628766 10 H s
148 1.872750 7 H s 39 1.702201 2 C s
Vector 65 Occ=0.000000D+00 E= 4.991485D-01
MO Center= -4.7D-01, -9.9D-01, -7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.094169 1 C s 39 -10.906733 2 C s
6 -3.250724 1 C s 167 -2.961355 9 H s
35 2.898837 2 C s 177 2.637875 10 H s
127 -2.170808 5 H s 105 1.969312 4 C s
46 1.942965 2 C pz 27 -1.781381 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.096519D-01
MO Center= 3.4D-02, -7.8D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.603845 4 C s 39 4.374486 2 C s
80 -3.624157 3 Cl s 101 -3.058848 4 C s
109 -2.967243 4 C s 14 2.574244 1 C s
64 2.153536 3 Cl s 128 1.881403 5 H s
122 -1.786057 4 C dyy 137 -1.746210 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189873D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.768223 2 C s 14 -8.067238 1 C s
39 -6.639499 2 C s 80 -2.887756 3 Cl s
13 2.802061 1 C pz 44 -2.686083 2 C px
158 2.553929 8 H s 167 2.509096 9 H s
110 2.143658 4 C px 147 2.047178 7 H s
Vector 68 Occ=0.000000D+00 E= 5.267998D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.868281 1 C s 43 -5.765582 2 C s
39 -4.096336 2 C s 148 3.117853 7 H s
147 -2.702700 7 H s 177 2.416352 10 H s
105 2.337030 4 C s 12 2.292498 1 C py
6 -2.230697 1 C s 15 1.585630 1 C px
Vector 69 Occ=0.000000D+00 E= 5.306395D-01
MO Center= 4.1D-01, -9.4D-01, -9.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.857442 1 C s 109 -4.743551 4 C s
105 4.280101 4 C s 10 -3.955964 1 C s
137 -3.016960 6 H s 39 3.001078 2 C s
40 -2.920972 2 C px 44 2.546045 2 C px
11 -2.318966 1 C px 15 2.112097 1 C px
Vector 70 Occ=0.000000D+00 E= 5.423556D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.571357 4 C s 80 -4.716003 3 Cl s
109 2.790876 4 C s 64 2.716737 3 Cl s
39 -2.564122 2 C s 127 -2.555707 5 H s
12 2.112852 1 C py 41 1.978678 2 C py
44 1.724370 2 C px 43 1.654410 2 C s
Vector 71 Occ=0.000000D+00 E= 5.485842D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.983702 2 C s 39 7.955880 2 C s
80 -7.049869 3 Cl s 109 -4.602438 4 C s
105 -3.706831 4 C s 11 -3.543168 1 C px
44 3.280996 2 C px 177 -3.263216 10 H s
128 -2.681041 5 H s 111 -2.569120 4 C py
Vector 72 Occ=0.000000D+00 E= 5.569745D-01
MO Center= -1.8D-01, -8.0D-01, -6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.610946 2 C s 109 -9.829143 4 C s
14 -9.680229 1 C s 64 -4.749801 3 Cl s
10 -3.388432 1 C s 15 -2.668186 1 C px
45 -2.270894 2 C py 105 -2.081742 4 C s
107 -2.067252 4 C py 44 -1.981530 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650402D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.566968 2 C s 14 -17.378736 1 C s
39 8.868767 2 C s 109 -8.564093 4 C s
10 -5.478546 1 C s 177 -5.270227 10 H s
105 -3.734270 4 C s 64 -3.439545 3 Cl s
15 -2.993320 1 C px 178 -2.636726 10 H s
Vector 74 Occ=0.000000D+00 E= 5.924017D-01
MO Center= 3.9D-01, -1.3D+00, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.406062 1 C s 44 5.767308 2 C px
39 5.026236 2 C s 43 -4.874905 2 C s
110 -4.821080 4 C px 46 -4.248465 2 C pz
137 4.212345 6 H s 127 -4.018070 5 H s
177 -3.310243 10 H s 112 2.954074 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.928192D-01
MO Center= -5.9D-01, -2.9D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.688697 2 C s 109 -16.949035 4 C s
10 7.381089 1 C s 64 -6.828685 3 Cl s
14 4.903265 1 C s 157 -4.924624 8 H s
45 -4.061193 2 C py 110 3.518159 4 C px
167 -3.514104 9 H s 111 -2.784598 4 C py
Vector 76 Occ=0.000000D+00 E= 6.219041D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.527956 2 C s 80 -12.629060 3 Cl s
105 -8.748821 4 C s 39 6.333337 2 C s
10 5.287211 1 C s 46 4.359864 2 C pz
45 4.313727 2 C py 157 -3.823574 8 H s
107 -3.649305 4 C py 41 -3.400285 2 C py
Vector 77 Occ=0.000000D+00 E= 6.578996D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.497758 2 C s 109 -15.435986 4 C s
39 -11.876020 2 C s 105 9.547635 4 C s
10 -5.235429 1 C s 80 -4.799354 3 Cl s
14 4.644687 1 C s 46 3.801610 2 C pz
111 -3.817654 4 C py 110 3.756857 4 C px
Vector 78 Occ=0.000000D+00 E= 6.689360D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.760922 2 C s 39 -14.130810 2 C s
10 10.231236 1 C s 14 -9.769859 1 C s
109 -9.747415 4 C s 40 3.878536 2 C px
35 3.665438 2 C s 44 -3.114437 2 C px
105 3.098509 4 C s 11 2.739591 1 C px
Vector 79 Occ=0.000000D+00 E= 7.122702D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.447645 2 C s 39 -12.613774 2 C s
14 -11.050150 1 C s 10 7.494438 1 C s
105 4.450937 4 C s 109 -4.350935 4 C s
35 3.491212 2 C s 11 2.558092 1 C px
15 -2.481960 1 C px 40 2.097598 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332828D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.186294 2 C s 14 5.080167 1 C s
105 -3.875433 4 C s 109 3.674720 4 C s
43 -3.654699 2 C s 10 -2.365343 1 C s
106 -2.008496 4 C px 80 -1.949243 3 Cl s
147 -1.693445 7 H s 136 1.679803 6 H s
Vector 81 Occ=0.000000D+00 E= 7.683738D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.833437 1 C s 14 -4.511300 1 C s
39 -2.876296 2 C s 105 -2.055264 4 C s
80 1.709197 3 Cl s 6 -1.662421 1 C s
109 1.547636 4 C s 46 -1.295072 2 C pz
11 1.231680 1 C px 110 -1.169157 4 C px
Vector 82 Occ=0.000000D+00 E= 7.727800D-01
MO Center= 2.0D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.758904 2 C s 39 -11.388864 2 C s
64 8.725504 3 Cl s 80 -6.421611 3 Cl s
10 4.732683 1 C s 14 -4.195599 1 C s
63 -3.268776 3 Cl s 35 3.086366 2 C s
90 -1.956375 3 Cl dxx 58 1.845758 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.297618D-01
MO Center= -6.9D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.211669 2 C s 80 -2.423397 3 Cl s
44 1.574930 2 C px 109 -1.417194 4 C s
106 1.407425 4 C px 40 -1.365606 2 C px
136 -1.298426 6 H s 128 -1.237293 5 H s
42 -1.181240 2 C pz 110 -1.070603 4 C px
Vector 84 Occ=0.000000D+00 E= 8.748505D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.004876 4 C px 40 -2.012536 2 C px
136 -1.688230 6 H s 44 1.560314 2 C px
110 -1.472866 4 C px 108 -1.428099 4 C pz
14 1.387537 1 C s 138 1.367071 6 H s
128 -1.225068 5 H s 126 1.180088 5 H s
Vector 85 Occ=0.000000D+00 E= 9.042858D-01
MO Center= 1.9D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.552461 2 C s 109 -6.662575 4 C s
10 -4.641871 1 C s 64 3.403962 3 Cl s
105 3.377652 4 C s 39 -3.097504 2 C s
80 -2.686136 3 Cl s 42 -2.479859 2 C pz
40 -1.786798 2 C px 46 1.700197 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.357898D-01
MO Center= -4.8D-01, -3.3D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.611432 2 C pz 39 4.526107 2 C s
40 -3.677589 2 C px 105 -3.005748 4 C s
41 -2.833559 2 C py 106 2.562154 4 C px
177 2.501115 10 H s 176 2.340760 10 H s
11 -2.070033 1 C px 10 -2.052889 1 C s
Vector 87 Occ=0.000000D+00 E= 9.495270D-01
MO Center= -4.8D-01, -7.3D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.032250 2 C s 105 -4.728145 4 C s
43 -4.552407 2 C s 41 -2.775104 2 C py
14 2.682756 1 C s 109 2.531866 4 C s
10 -2.397059 1 C s 46 -2.313524 2 C pz
110 -2.169241 4 C px 64 1.858616 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.786926D-01
MO Center= -2.9D-03, -5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.465726 3 Cl s 39 5.104753 2 C s
14 3.138763 1 C s 35 -2.074857 2 C s
63 1.896126 3 Cl s 43 -1.698518 2 C s
41 1.525131 2 C py 58 -1.532702 2 C dzz
177 -1.531580 10 H s 105 1.370480 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005628D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.688341 2 C s 105 -3.692063 4 C s
39 3.475866 2 C s 109 -2.697024 4 C s
12 -2.312790 1 C py 80 -1.627303 3 Cl s
146 1.611473 7 H s 64 -1.529944 3 Cl s
101 1.418981 4 C s 16 1.289257 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025371D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.417833 1 C s 64 2.098612 3 Cl s
109 -2.048089 4 C s 10 -1.784179 1 C s
43 -1.782346 2 C s 41 1.478355 2 C py
12 -1.351544 1 C py 128 1.307139 5 H s
40 -1.298167 2 C px 105 1.177961 4 C s
Vector 91 Occ=0.000000D+00 E= 1.085936D+00
MO Center= -1.0D+00, -3.3D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.107899 2 C s 13 -3.991971 1 C pz
42 3.688353 2 C pz 10 -3.660774 1 C s
39 3.266161 2 C s 14 -2.789896 1 C s
64 -2.097834 3 Cl s 166 -1.914261 9 H s
6 1.773223 1 C s 17 1.702596 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103489D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.708427 2 C s 43 6.597898 2 C s
14 -4.737055 1 C s 105 -4.329974 4 C s
41 -3.348697 2 C py 64 -3.184561 3 Cl s
44 -2.586927 2 C px 40 2.330150 2 C px
12 2.035238 1 C py 10 -1.890151 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117179D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.398308 2 C s 109 -4.512465 4 C s
41 3.831678 2 C py 64 -3.745113 3 Cl s
10 -3.575343 1 C s 46 2.934449 2 C pz
45 -2.357973 2 C py 12 -2.217622 1 C py
13 1.912380 1 C pz 80 -1.832045 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138510D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.830729 2 C s 39 -4.401726 2 C s
14 -3.903374 1 C s 109 -3.358308 4 C s
42 -2.740157 2 C pz 41 2.504327 2 C py
35 1.943723 2 C s 12 -1.731326 1 C py
176 -1.503300 10 H s 64 1.416627 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159664D+00
MO Center= -5.9D-01, -4.8D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.839632 2 C s 10 4.733008 1 C s
105 -2.869981 4 C s 46 2.793224 2 C pz
101 2.789990 4 C s 6 -2.050783 1 C s
178 1.956337 10 H s 119 1.847019 4 C dxx
27 -1.801840 1 C dyy 177 1.750032 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192549D+00
MO Center= -3.1D-01, -8.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.499302 2 C s 105 -10.374919 4 C s
39 8.255170 2 C s 10 -5.351110 1 C s
109 -5.195589 4 C s 14 -4.571017 1 C s
107 -3.617946 4 C py 101 3.532070 4 C s
80 -3.085735 3 Cl s 124 2.615187 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203218D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.521898 1 C s 105 -5.344818 4 C s
43 3.089921 2 C s 11 3.071278 1 C px
6 -2.758519 1 C s 40 2.755558 2 C px
29 -2.657938 1 C dzz 157 -1.826679 8 H s
27 -1.813488 1 C dyy 101 1.796102 4 C s
Vector 98 Occ=0.000000D+00 E= 1.231325D+00
MO Center= -1.3D-01, -7.0D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.411725 2 C s 10 4.388893 1 C s
40 4.027294 2 C px 109 3.801935 4 C s
105 -3.763991 4 C s 11 2.940975 1 C px
39 2.458121 2 C s 107 -2.247602 4 C py
110 -1.875176 4 C px 53 -1.795548 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260824D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.809802 4 C s 10 -3.643251 1 C s
41 3.451007 2 C py 107 3.304469 4 C py
109 -3.091220 4 C s 14 2.896416 1 C s
39 -2.581293 2 C s 80 2.556061 3 Cl s
43 -2.446279 2 C s 44 2.332653 2 C px
Vector 100 Occ=0.000000D+00 E= 1.264729D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.987954 2 C s 109 -5.580326 4 C s
39 -5.259517 2 C s 105 2.991879 4 C s
14 -2.876573 1 C s 10 -2.473997 1 C s
58 2.476637 2 C dzz 35 2.407508 2 C s
11 -1.743071 1 C px 41 1.731258 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306573D+00
MO Center= -6.9D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.108632 1 C s 39 -4.034223 2 C s
40 -2.887303 2 C px 10 -2.390177 1 C s
119 2.231209 4 C dxx 136 -2.189374 6 H s
101 1.928771 4 C s 11 1.636362 1 C px
122 1.500496 4 C dyy 107 1.328947 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327233D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.966111 2 C s 10 2.824265 1 C s
39 2.717914 2 C s 109 2.664226 4 C s
6 -2.130173 1 C s 24 -1.873954 1 C dxx
40 -1.744304 2 C px 58 -1.496615 2 C dzz
64 -1.445204 3 Cl s 29 -1.413126 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355870D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.499607 2 C s 39 -3.929178 2 C s
146 -3.120205 7 H s 101 2.912738 4 C s
119 2.772157 4 C dxx 41 2.667330 2 C py
177 -2.425672 10 H s 42 -2.213320 2 C pz
14 -2.168920 1 C s 27 2.178087 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373559D+00
MO Center= -3.6D-01, -8.2D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.320201 2 C s 39 -6.881682 2 C s
14 -5.257897 1 C s 109 -4.799843 4 C s
40 3.783068 2 C px 35 3.092528 2 C s
80 -3.068273 3 Cl s 56 2.796161 2 C dyy
6 2.774224 1 C s 29 2.579862 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.391120D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.697590 2 C s 39 7.485443 2 C s
109 -6.187334 4 C s 177 -3.797079 10 H s
40 -2.538927 2 C px 14 -2.505910 1 C s
80 -2.513760 3 Cl s 10 -2.005826 1 C s
28 -1.802851 1 C dyz 24 -1.626454 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401159D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.731431 2 C s 43 -5.070945 2 C s
109 4.579252 4 C s 10 -4.518726 1 C s
137 -2.811738 6 H s 35 -2.653563 2 C s
105 -2.594388 4 C s 106 2.239420 4 C px
56 -2.131752 2 C dyy 53 -1.838953 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416682D+00
MO Center= -6.6D-01, -9.7D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.418208 4 C s 105 4.216293 4 C s
156 2.913349 8 H s 126 2.863267 5 H s
101 -2.693624 4 C s 122 -2.553127 4 C dyy
13 -2.495140 1 C pz 166 -2.507600 9 H s
28 2.245383 1 C dyz 176 -2.213512 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432499D+00
MO Center= -2.0D-01, -8.5D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.830715 2 C s 10 -7.595160 1 C s
109 -4.813575 4 C s 6 3.527956 1 C s
29 3.333592 1 C dzz 105 3.309815 4 C s
80 -3.240175 3 Cl s 166 -3.215429 9 H s
27 2.571040 1 C dyy 24 2.376836 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452792D+00
MO Center= -5.3D-01, -9.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.877122 1 C s 6 -5.403668 1 C s
43 4.858896 2 C s 29 -4.306823 1 C dzz
39 -4.105687 2 C s 105 4.035377 4 C s
156 3.410300 8 H s 27 -3.357852 1 C dyy
24 -3.202563 1 C dxx 14 -3.124131 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497589D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.001188 2 C s 43 -8.989891 2 C s
109 8.526541 4 C s 105 -8.286407 4 C s
10 -8.177157 1 C s 14 -3.877666 1 C s
157 3.474281 8 H s 35 -3.146279 2 C s
53 -3.060832 2 C dxx 46 -2.827036 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515452D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.992128 2 C s 10 -5.102304 1 C s
26 -3.204640 1 C dxz 105 3.103706 4 C s
43 -2.650580 2 C s 55 -2.631470 2 C dxz
56 -2.579853 2 C dyy 166 1.908568 9 H s
58 -1.833532 2 C dzz 35 -1.804370 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534462D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.173439 2 C s 105 -10.482896 4 C s
14 3.640949 1 C s 43 2.953962 2 C s
10 2.889510 1 C s 54 -2.827326 2 C dxy
80 -2.813164 3 Cl s 41 -2.711143 2 C py
157 -2.667496 8 H s 11 -2.503482 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549556D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.137405 2 C s 43 -13.438983 2 C s
14 9.898870 1 C s 10 -7.544712 1 C s
35 -5.919689 2 C s 176 4.756650 10 H s
58 -4.678390 2 C dzz 6 4.475258 1 C s
56 -3.778631 2 C dyy 53 -3.341738 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.647736D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.229912 2 C s 136 5.250050 6 H s
109 -5.157992 4 C s 119 -4.567103 4 C dxx
176 -4.213657 10 H s 64 -3.869292 3 Cl s
57 -3.386697 2 C dyz 101 -3.142479 4 C s
10 -2.876422 1 C s 27 2.743505 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690482D+00
MO Center= -1.9D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.607276 1 C s 126 -4.646820 5 H s
80 -3.879967 3 Cl s 64 3.781574 3 Cl s
53 -3.464579 2 C dxx 101 3.463043 4 C s
54 3.418592 2 C dxy 6 3.384455 1 C s
123 -3.389255 4 C dyz 120 2.476009 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762445D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.060555 3 Cl s 39 -6.442481 2 C s
80 -5.529125 3 Cl s 95 -4.636035 3 Cl dzz
90 -4.598004 3 Cl dxx 93 -4.614127 3 Cl dyy
35 3.153075 2 C s 53 2.863380 2 C dxx
109 2.798149 4 C s 58 2.537698 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247917D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.226618 4 C s 43 -1.605819 2 C s
14 -1.517635 1 C s 74 -1.440782 3 Cl px
75 1.371827 3 Cl py 71 1.284585 3 Cl px
72 -1.225507 3 Cl py 78 -0.903340 3 Cl py
77 0.875377 3 Cl px 76 -0.775137 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260204D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.488780 2 C s 39 -2.551850 2 C s
76 1.521694 3 Cl pz 74 -1.407700 3 Cl px
14 -1.396008 1 C s 73 -1.359557 3 Cl pz
71 1.243099 3 Cl px 80 -1.161794 3 Cl s
109 -1.007788 4 C s 10 0.983215 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333061D+00
MO Center= 4.9D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.694534 2 C s 39 3.198832 2 C s
105 -2.114266 4 C s 14 -2.100254 1 C s
10 -1.983146 1 C s 109 -1.766876 4 C s
85 1.170066 3 Cl dxy 6 0.857799 1 C s
46 0.774329 2 C pz 86 -0.765278 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.353988D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.177275 4 C s 43 2.105628 2 C s
10 1.862149 1 C s 109 -1.634557 4 C s
14 1.364714 1 C s 80 -1.135430 3 Cl s
40 1.017193 2 C px 46 0.975913 2 C pz
107 -0.962141 4 C py 41 -0.878096 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369182D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.854620 3 Cl s 75 1.594423 3 Cl py
109 -1.536029 4 C s 42 1.524330 2 C pz
76 1.270416 3 Cl pz 39 1.214371 2 C s
72 -1.192782 3 Cl py 45 -1.119783 2 C py
73 -0.930790 3 Cl pz 46 -0.834698 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431516D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.954353 2 C s 40 -1.521030 2 C px
10 -1.205942 1 C s 101 1.209142 4 C s
126 -1.093207 5 H s 86 1.077387 3 Cl dxz
136 -1.071664 6 H s 156 1.068469 8 H s
43 0.967521 2 C s 109 -0.947207 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467249D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.006409 2 C s 14 2.846875 1 C s
39 2.726590 2 C s 109 1.535056 4 C s
41 -1.240559 2 C py 46 1.167705 2 C pz
177 1.024570 10 H s 105 -1.001242 4 C s
42 0.932120 2 C pz 178 0.929857 10 H s
Vector 124 Occ=0.000000D+00 E= 2.579024D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.324587 2 C s 109 -3.314544 4 C s
146 -2.674233 7 H s 176 2.364769 10 H s
156 2.335730 8 H s 13 -1.844656 1 C pz
42 1.759775 2 C pz 14 -1.671251 1 C s
39 -1.679284 2 C s 136 -1.328632 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602203D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.461633 3 Cl s 39 -3.879908 2 C s
43 -3.558605 2 C s 90 -1.764559 3 Cl dxx
63 -1.730025 3 Cl s 94 1.515187 3 Cl dyz
41 -1.335606 2 C py 88 -1.274547 3 Cl dyz
14 1.217054 1 C s 109 1.150225 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669169D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.449659 9 H s 109 -2.990496 4 C s
64 -2.842004 3 Cl s 136 -2.593618 6 H s
14 2.561068 1 C s 13 1.362297 1 C pz
80 1.328082 3 Cl s 45 -1.310612 2 C py
44 1.241479 2 C px 41 1.184600 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694706D+00
MO Center= 1.8D-01, -1.3D+00, 4.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.776239 5 H s 109 3.481380 4 C s
136 1.770017 6 H s 64 1.623239 3 Cl s
101 -1.528780 4 C s 128 -1.427662 5 H s
125 -1.186076 5 H s 108 -1.076281 4 C pz
80 -1.063644 3 Cl s 119 -1.057617 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743647D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.987271 1 C s 10 -2.304602 1 C s
43 -2.190868 2 C s 146 2.119098 7 H s
156 1.395717 8 H s 39 1.356664 2 C s
136 -1.210980 6 H s 12 -0.972267 1 C py
44 0.797852 2 C px 104 0.769817 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779361D+00
MO Center= 2.6D-01, -9.4D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.559937 6 H s 176 2.482246 10 H s
43 2.440836 2 C s 126 -1.984795 5 H s
146 -1.866485 7 H s 106 -1.854636 4 C px
166 1.831466 9 H s 12 1.658722 1 C py
110 1.557696 4 C px 109 -1.218074 4 C s
Vector 130 Occ=0.000000D+00 E= 2.851928D+00
MO Center= -1.0D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.784109 10 H s 42 2.330508 2 C pz
14 2.034426 1 C s 106 1.755810 4 C px
136 -1.710631 6 H s 40 -1.699894 2 C px
41 -1.695927 2 C py 178 -1.611573 10 H s
146 1.588946 7 H s 46 -1.571067 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873218D+00
MO Center= -3.3D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.352370 2 C s 14 5.266235 1 C s
136 2.841342 6 H s 166 2.664668 9 H s
101 -2.482388 4 C s 126 2.494480 5 H s
156 2.379046 8 H s 109 2.288880 4 C s
122 -1.762645 4 C dyy 6 -1.722698 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943020D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.863107 8 H s 10 -2.571030 1 C s
43 -1.908826 2 C s 126 -1.881328 5 H s
166 1.795754 9 H s 14 1.608475 1 C s
105 1.311766 4 C s 6 -1.073629 1 C s
123 -1.045520 4 C dyz 146 0.966136 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029627D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.709682 7 H s 43 -2.426799 2 C s
136 1.686540 6 H s 109 1.676854 4 C s
12 -1.302321 1 C py 10 -1.283382 1 C s
105 -1.090184 4 C s 25 0.856534 1 C dxy
120 0.794176 4 C dxy 39 -0.758688 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085250D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.618541 2 C s 166 -2.137974 9 H s
28 1.331964 1 C dyz 156 1.212947 8 H s
13 -1.195911 1 C pz 176 1.076650 10 H s
26 1.052293 1 C dxz 80 -0.899374 3 Cl s
22 -0.851684 1 C dyz 17 0.837057 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141901D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.884238 2 C s 109 -1.336206 4 C s
156 1.299973 8 H s 14 -1.098993 1 C s
39 -1.098105 2 C s 126 0.958459 5 H s
26 0.849115 1 C dxz 20 -0.752449 1 C dxz
146 -0.703098 7 H s 41 0.699443 2 C py
Vector 136 Occ=0.000000D+00 E= 3.210993D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821900 2 C s 126 2.012793 5 H s
123 1.490947 4 C dyz 105 -1.351128 4 C s
156 1.245279 8 H s 39 -1.203608 2 C s
146 1.179532 7 H s 6 -1.093066 1 C s
117 -1.042509 4 C dyz 121 0.959842 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240892D+00
MO Center= 1.8D-01, -5.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.049098 2 C s 43 -2.839171 2 C s
35 -2.397693 2 C s 64 -1.904197 3 Cl s
53 -1.739282 2 C dxx 41 1.575806 2 C py
57 1.541985 2 C dyz 109 1.535523 4 C s
42 1.520444 2 C pz 101 1.490568 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253045D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.772729 1 C s 43 -2.279215 2 C s
40 1.752892 2 C px 120 -1.624887 4 C dxy
146 -1.535660 7 H s 109 1.371102 4 C s
106 -1.241145 4 C px 114 1.127913 4 C dxy
176 -1.013302 10 H s 166 -0.979623 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317323D+00
MO Center= -2.1D-01, -8.5D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.279294 2 C s 126 2.555634 5 H s
105 -1.640180 4 C s 42 1.520708 2 C pz
10 -1.316350 1 C s 166 -1.287225 9 H s
156 -1.280533 8 H s 136 1.261351 6 H s
43 1.233578 2 C s 176 1.200545 10 H s
Vector 140 Occ=0.000000D+00 E= 3.322591D+00
MO Center= -3.7D-01, -8.5D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.928850 1 C s 105 -3.556032 4 C s
109 2.768102 4 C s 11 2.737226 1 C px
40 2.504355 2 C px 43 -2.134475 2 C s
6 -1.777337 1 C s 101 1.775483 4 C s
39 -1.555486 2 C s 29 -1.531564 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.391311D+00
MO Center= 2.0D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.546789 8 H s 13 1.452674 1 C pz
105 1.382328 4 C s 42 -1.217625 2 C pz
9 1.077104 1 C pz 10 -1.013346 1 C s
6 1.000418 1 C s 146 -0.909108 7 H s
104 -0.896585 4 C pz 80 -0.850968 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404435D+00
MO Center= -5.8D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.844288 2 C s 109 -2.623249 4 C s
176 -2.212730 10 H s 42 -1.888645 2 C pz
136 -1.734374 6 H s 41 1.670597 2 C py
11 -1.543367 1 C px 35 1.544569 2 C s
53 1.542026 2 C dxx 10 -1.528560 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414571D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.106752 2 C s 10 -2.646637 1 C s
40 -2.654606 2 C px 11 -2.033619 1 C px
105 -2.001348 4 C s 14 1.699964 1 C s
101 1.682180 4 C s 126 -1.450119 5 H s
24 -1.343531 1 C dxx 53 1.196719 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434752D+00
MO Center= -7.0D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.749352 2 C s 156 2.444181 8 H s
9 -2.164642 1 C pz 10 2.146353 1 C s
39 -1.774229 2 C s 57 1.716012 2 C dyz
11 1.499068 1 C px 40 1.349606 2 C px
166 -1.313463 9 H s 13 -1.304539 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452854D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.174026 2 C py 109 -1.859691 4 C s
43 1.544993 2 C s 12 -1.485007 1 C py
105 1.459193 4 C s 25 -1.441518 1 C dxy
26 -1.412661 1 C dxz 136 -1.165096 6 H s
19 1.055350 1 C dxy 39 -1.059677 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477329D+00
MO Center= -3.7D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.193829 2 C s 109 3.676919 4 C s
43 -3.486062 2 C s 105 -3.008650 4 C s
176 2.890273 10 H s 42 2.368888 2 C pz
41 -2.100378 2 C py 58 -1.839143 2 C dzz
106 1.662110 4 C px 38 1.646290 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542619D+00
MO Center= -3.4D-01, -4.3D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.219506 2 C dxy 25 1.924114 1 C dxy
105 1.776219 4 C s 146 1.762417 7 H s
156 -1.742209 8 H s 39 -1.611205 2 C s
55 -1.551968 2 C dxz 107 1.440724 4 C py
8 -1.416408 1 C py 109 -1.241326 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553007D+00
MO Center= -2.6D-01, -4.1D-01, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.276602 2 C s 176 -2.882103 10 H s
14 -2.845517 1 C s 6 2.798868 1 C s
40 2.470941 2 C px 166 -2.337798 9 H s
105 -2.321623 4 C s 156 -2.263158 8 H s
56 2.030501 2 C dyy 29 1.917405 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.568965D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.471120 2 C s 105 -2.847576 4 C s
39 2.744218 2 C s 166 2.615393 9 H s
28 -2.455845 1 C dyz 57 2.376674 2 C dyz
9 2.256427 1 C pz 156 -2.120204 8 H s
176 2.122765 10 H s 13 2.056336 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585090D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.918707 7 H s 166 -2.415114 9 H s
8 -2.347894 1 C py 55 2.256977 2 C dxz
12 -1.753052 1 C py 28 1.743356 1 C dyz
126 -1.708390 5 H s 39 1.343595 2 C s
25 1.276566 1 C dxy 26 1.176722 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615593D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.983807 2 C s 14 -3.568105 1 C s
136 -2.655822 6 H s 101 2.635146 4 C s
109 -2.575299 4 C s 119 2.324597 4 C dxx
176 -2.219561 10 H s 126 -1.902895 5 H s
58 1.889892 2 C dzz 54 1.800037 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694377D+00
MO Center= -6.7D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.096549 2 C dxy 120 1.998446 4 C dxy
136 1.889063 6 H s 102 -1.820470 4 C px
123 -1.687657 4 C dyz 146 -1.663363 7 H s
126 -1.653354 5 H s 119 -1.389779 4 C dxx
122 1.050782 4 C dyy 176 -0.970589 10 H s
Vector 153 Occ=0.000000D+00 E= 3.742844D+00
MO Center= -1.1D+00, -7.2D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.765303 2 C s 136 1.747818 6 H s
102 -1.587151 4 C px 120 1.387433 4 C dxy
123 -1.266462 4 C dyz 109 1.245695 4 C s
119 -1.094161 4 C dxx 146 -1.007416 7 H s
126 -0.985314 5 H s 105 -0.832065 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847095D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.401252 2 C s 25 -0.832833 1 C dxy
39 0.759609 2 C s 176 -0.722793 10 H s
109 -0.689964 4 C s 136 0.614086 6 H s
102 -0.608737 4 C px 129 0.570230 5 H px
106 0.541364 4 C px 132 -0.543435 5 H px
Vector 155 Occ=0.000000D+00 E= 3.876082D+00
MO Center= -7.6D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.512523 1 C s 109 -1.530183 4 C s
39 -1.367862 2 C s 105 1.317375 4 C s
11 -1.252450 1 C px 57 1.224269 2 C dyz
136 -1.148920 6 H s 157 -1.144969 8 H s
110 1.094740 4 C px 46 1.063398 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.893946D+00
MO Center= 6.0D-01, -1.8D+00, 4.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.588313 2 C s 39 1.371332 2 C s
109 -1.277337 4 C s 80 -1.132464 3 Cl s
10 -1.053678 1 C s 64 -0.823946 3 Cl s
141 0.729866 6 H pz 11 -0.683123 1 C px
144 -0.653160 6 H pz 131 0.641400 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901665D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.259399 2 C s 14 -1.505888 1 C s
39 -1.091525 2 C s 44 -0.930106 2 C px
121 -0.851389 4 C dxz 80 -0.739214 3 Cl s
141 -0.726521 6 H pz 46 0.648963 2 C pz
144 0.639875 6 H pz 115 0.602672 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941257D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.064410 6 H s 42 1.005030 2 C pz
109 -0.983713 4 C s 46 0.857365 2 C pz
176 0.837205 10 H s 177 0.814697 10 H s
119 -0.796570 4 C dxx 40 -0.788243 2 C px
64 -0.790169 3 Cl s 39 0.709031 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961481D+00
MO Center= -9.5D-01, -5.3D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.308138 1 C s 43 -1.969557 2 C s
11 -1.120682 1 C px 39 -1.115083 2 C s
126 -1.069699 5 H s 44 0.968791 2 C px
64 0.948336 3 Cl s 105 0.950538 4 C s
6 0.916735 1 C s 147 -0.894959 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005989D+00
MO Center= -3.5D-01, 8.2D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.912112 2 C s 41 1.273012 2 C py
40 1.247478 2 C px 14 -1.171165 1 C s
166 0.833923 9 H s 10 0.698242 1 C s
64 -0.700305 3 Cl s 119 0.683933 4 C dxx
136 -0.667424 6 H s 120 -0.656240 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.012907D+00
MO Center= -4.3D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.647008 2 C s 105 -1.815086 4 C s
43 -1.629905 2 C s 14 1.283132 1 C s
107 -1.067131 4 C py 101 0.895548 4 C s
35 -0.878919 2 C s 13 0.831912 1 C pz
109 0.783189 4 C s 122 0.717696 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044823D+00
MO Center= -1.2D+00, -3.7D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.832496 4 C s 39 -1.500819 2 C s
42 -0.974552 2 C pz 12 0.948986 1 C py
107 0.835055 4 C py 28 0.826334 1 C dyz
106 -0.783527 4 C px 54 -0.710524 2 C dxy
160 0.691255 8 H py 163 -0.691798 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054301D+00
MO Center= -4.0D-01, -6.7D-02, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.169587 4 C s 41 1.842769 2 C py
10 -1.493987 1 C s 40 -1.183431 2 C px
43 -1.003773 2 C s 182 0.848980 10 H px
39 -0.837405 2 C s 107 0.839113 4 C py
179 -0.773749 10 H px 42 -0.708849 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.085563D+00
MO Center= -5.9D-01, -1.2D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.010013 2 C s 105 -2.373458 4 C s
10 -1.569851 1 C s 107 -1.431637 4 C py
12 1.151648 1 C py 106 1.042688 4 C px
35 -0.894169 2 C s 41 -0.882559 2 C py
40 -0.670498 2 C px 101 0.668093 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185661D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.297866 2 C s 105 -2.302271 4 C s
10 -1.946414 1 C s 11 -1.446797 1 C px
126 1.156934 5 H s 40 1.142140 2 C px
121 1.102719 4 C dxz 103 0.839411 4 C py
55 -0.780081 2 C dxz 172 0.698697 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213718D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.521379 2 C s 39 2.726658 2 C s
64 -2.417916 3 Cl s 105 -2.242617 4 C s
136 2.222792 6 H s 109 -2.135433 4 C s
119 -1.448687 4 C dxx 14 1.320448 1 C s
126 1.304163 5 H s 121 1.230687 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494639D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.085729 2 C s 80 -2.531576 3 Cl s
14 2.342343 1 C s 109 -1.906579 4 C s
177 -1.280663 10 H s 126 -1.120599 5 H s
105 1.104476 4 C s 6 1.080396 1 C s
136 -1.076794 6 H s 46 0.906455 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507153D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.270978 3 Cl s 63 6.719416 3 Cl s
90 -4.355855 3 Cl dxx 93 -4.306603 3 Cl dyy
95 -4.286412 3 Cl dzz 62 -3.729719 3 Cl s
109 3.570532 4 C s 84 -3.175067 3 Cl dxx
87 -3.176384 3 Cl dyy 89 -3.185309 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753000D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.340596 2 C s 36 -1.501600 2 C px
7 -1.260980 1 C px 80 -1.204258 3 Cl s
64 1.197796 3 Cl s 40 -1.065651 2 C px
103 0.976801 4 C py 6 -0.937044 1 C s
14 -0.925507 1 C s 24 -0.905086 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892705D+00
MO Center= 2.2D-01, -1.3D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.768430 2 C s 14 -1.694745 1 C s
109 -1.247301 4 C s 103 -1.088179 4 C py
127 0.950836 5 H s 37 -0.924951 2 C py
114 0.832813 4 C dxy 80 -0.823188 3 Cl s
104 0.801380 4 C pz 56 0.791715 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923437D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.032161 2 C s 110 -1.082949 4 C px
14 -1.076858 1 C s 102 1.049433 4 C px
137 1.054112 6 H s 177 -1.012513 10 H s
46 -0.991118 2 C pz 37 -0.877728 2 C py
178 -0.866211 10 H s 139 0.848256 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969503D+00
MO Center= -1.6D+00, -5.3D-01, -8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.434674 4 C s 166 -1.152068 9 H s
22 1.123602 1 C dyz 9 -1.104794 1 C pz
64 1.107811 3 Cl s 126 0.994899 5 H s
8 -0.926710 1 C py 55 -0.851203 2 C dxz
176 -0.811043 10 H s 167 0.721098 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989503D+00
MO Center= -1.5D+00, -1.4D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.518900 2 C s 109 -2.136218 4 C s
8 1.159274 1 C py 54 1.081673 2 C dxy
146 -1.077209 7 H s 9 -0.938423 1 C pz
150 0.820695 7 H py 39 -0.794053 2 C s
55 -0.784387 2 C dxz 156 0.743982 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615634D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745241 2 C s 101 5.304913 4 C s
43 -4.196003 2 C s 35 3.867231 2 C s
105 3.416780 4 C s 116 -2.348361 4 C dyy
113 -2.335088 4 C dxx 118 -2.335274 4 C dzz
50 -2.226905 2 C dyy 47 -2.200738 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694481D+00
MO Center= -1.4D+00, -3.1D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.623095 1 C s 6 6.266273 1 C s
18 -3.032496 1 C dxx 21 -3.033464 1 C dyy
23 -3.038831 1 C dzz 39 2.514889 2 C s
27 -2.456276 1 C dyy 24 -2.389851 1 C dxx
29 -2.372641 1 C dzz 43 -2.038696 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749407D+00
MO Center= 1.0D-01, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.923801 2 C s 105 -5.511271 4 C s
101 -4.100195 4 C s 35 3.833310 2 C s
10 -3.426520 1 C s 52 -2.160530 2 C dzz
109 2.148672 4 C s 50 -2.129289 2 C dyy
47 -2.116341 2 C dxx 58 -2.113740 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418412D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.061690 3 Cl s 63 4.922712 3 Cl s
61 -3.140313 3 Cl s 84 -2.626003 3 Cl dxx
87 -2.629039 3 Cl dyy 89 -2.628324 3 Cl dzz
90 -2.041712 3 Cl dxx 93 -2.028038 3 Cl dyy
95 -2.029514 3 Cl dzz 109 1.530299 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582391D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.644845 3 Cl pz 67 2.623372 3 Cl pz
69 -2.209373 3 Cl py 66 -2.191280 3 Cl py
73 -1.885352 3 Cl pz 43 1.696709 2 C s
72 1.572713 3 Cl py 109 -1.069008 4 C s
76 1.025876 3 Cl pz 75 -0.856064 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584557D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.231155 3 Cl px 65 3.205385 3 Cl px
71 -2.304650 3 Cl px 74 1.257933 3 Cl px
69 -1.088378 3 Cl py 66 -1.079788 3 Cl py
72 0.777421 3 Cl py 77 -0.599407 3 Cl px
70 -0.579897 3 Cl pz 67 -0.575355 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.682656D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.494570 3 Cl py 69 2.491645 3 Cl py
67 2.210666 3 Cl pz 70 2.207893 3 Cl pz
39 1.950212 2 C s 72 -1.923773 3 Cl py
73 -1.707128 3 Cl pz 43 -1.367342 2 C s
75 1.351277 3 Cl py 65 1.235800 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445633D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.968066 4 C s 101 5.595644 4 C s
39 5.418864 2 C s 97 -3.962897 4 C s
43 -3.882614 2 C s 116 -2.422788 4 C dyy
118 -2.413788 4 C dzz 14 2.387948 1 C s
113 -2.391116 4 C dxx 96 2.241989 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482878D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.676528 1 C s 6 5.464629 1 C s
2 -4.172887 1 C s 39 3.262050 2 C s
105 -3.188886 4 C s 24 -2.593894 1 C dxx
18 -2.561901 1 C dxx 21 -2.536853 1 C dyy
23 -2.548167 1 C dzz 27 -2.537699 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524182D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.466541 2 C s 10 -5.165696 1 C s
105 -4.942136 4 C s 35 4.085926 2 C s
43 -3.968949 2 C s 31 -3.916048 2 C s
58 -3.039548 2 C dzz 53 -2.917054 2 C dxx
56 -2.899265 2 C dyy 109 2.901179 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767052 3 Cl s
59 -1.555154 3 Cl s 64 1.133894 3 Cl s
63 1.098697 3 Cl s 62 0.780908 3 Cl s
84 -0.620465 3 Cl dxx 87 -0.620996 3 Cl dyy
89 -0.620868 3 Cl dzz 90 -0.452794 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.961 0.968 0.972 0.968 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.837 0.634 0.887 0.922 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.875 0.883 0.993 0.987 0.992 0.986 0.993 0.993 0.973 0.958
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.978 0.999 0.980 0.978 0.968 0.864 0.902 0.993 0.993 0.975
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.941 0.823 0.860 0.707 0.687 0.849 0.575 0.857 0.846 0.734
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.738 0.945 0.958 0.967 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.986 0.986 0.986 0.966 0.973
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.853 0.857
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.978
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.980 0.979 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.855 0.952 0.940
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.769 0.749 0.725 0.759
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.924 0.976 0.962 0.966 0.996 0.994 0.971 0.964 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.921 0.859 0.928 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.998 0.998 0.999 0.948 0.948 0.988 0.989 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10263006 y = 0.13478938 z = 0.09829510
moments of inertia (a.u.)
------------------
385.371010603692 -42.874280393863 -91.183217276848
-42.874280393863 315.348214286964 -114.692991454489
-91.183217276848 -114.692991454489 477.809909948027
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324030 -0.714315 0.330008 0.060277
1 0 1 0 -0.639218 0.828920 -1.326174 -0.141963
1 0 0 1 -0.557821 -0.183528 -0.408239 0.033946
2 2 0 0 -23.883149 -76.172315 -74.190351 126.479517
2 1 1 0 -0.711951 -8.547916 -10.637938 18.473903
2 1 0 1 -0.434384 -24.990025 -24.792759 49.348400
2 0 2 0 -24.902256 -94.049585 -84.096083 153.243413
2 0 1 1 -0.923820 -30.066008 -27.502325 56.644514
2 0 0 2 -24.509982 -45.885733 -43.629717 65.005469
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902818 -0.522618 -1.164655 -0.000155 -0.000069 -0.000071
2 C -0.039203 -0.556923 -1.114672 0.000118 -0.000079 0.000265
3 Cl 1.043912 1.928159 1.305784 0.000037 0.000141 0.000006
4 C 1.131918 -2.929551 -0.366993 -0.000059 -0.000032 -0.000120
5 H 0.171203 -4.181251 0.956427 -0.000015 -0.000027 -0.000011
6 H 3.098067 -3.316892 -0.828936 0.000030 0.000026 -0.000021
7 H -3.622175 1.375206 -1.579438 0.000021 0.000026 -0.000012
8 H -3.680920 -1.142266 0.655548 0.000008 0.000031 0.000023
9 H -3.575947 -1.821586 -2.642677 0.000031 -0.000002 -0.000021
10 H 0.784172 0.220671 -2.847390 -0.000017 -0.000016 -0.000037
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.21 |
----------------------------------------
| WALL | 0.06 | 35.19 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -577.77016888 -1.2D-06 0.00011 0.00003 0.00089 0.00324 565.7
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51570 0.00010
2 Stretch 1 7 1.09621 0.00002
3 Stretch 1 8 1.09765 0.00001
4 Stretch 1 9 1.10051 0.00001
5 Stretch 2 3 1.92313 0.00011
6 Stretch 2 4 1.45499 -0.00003
7 Stretch 2 10 1.09540 0.00002
8 Stretch 4 5 1.08979 0.00002
9 Stretch 4 6 1.08825 0.00003
10 Bend 1 2 3 107.54173 -0.00000
11 Bend 1 2 4 116.16259 0.00000
12 Bend 1 2 10 112.24515 -0.00002
13 Bend 2 1 7 111.20134 -0.00002
14 Bend 2 1 8 110.86382 0.00000
15 Bend 2 1 9 109.17912 -0.00002
16 Bend 2 4 5 120.03501 0.00002
17 Bend 2 4 6 120.57541 -0.00003
18 Bend 3 2 4 106.38053 0.00006
19 Bend 3 2 10 100.49112 -0.00002
20 Bend 4 2 10 112.47962 -0.00002
21 Bend 5 4 6 118.41649 0.00001
22 Bend 7 1 8 108.60990 0.00001
23 Bend 7 1 9 108.51348 0.00001
24 Bend 8 1 9 108.40008 0.00002
25 Torsion 1 2 4 5 -30.63209 -0.00002
26 Torsion 1 2 4 6 160.83117 -0.00003
27 Torsion 3 2 1 7 55.88240 -0.00003
28 Torsion 3 2 1 8 -65.05856 -0.00003
29 Torsion 3 2 1 9 175.58626 -0.00004
30 Torsion 3 2 4 5 88.99897 0.00002
31 Torsion 3 2 4 6 -79.53778 0.00001
32 Torsion 4 2 1 7 174.88275 0.00004
33 Torsion 4 2 1 8 53.94180 0.00005
34 Torsion 4 2 1 9 -65.41338 0.00004
35 Torsion 5 4 2 10 -161.91257 0.00002
36 Torsion 6 4 2 10 29.55069 0.00002
37 Torsion 7 1 2 10 -53.72710 -0.00000
38 Torsion 8 1 2 10 -174.66806 0.00000
39 Torsion 9 1 2 10 65.97676 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 565.9
Time prior to 1st pass: 565.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701690695 -7.32D+02 1.34D-05 8.62D-07 583.9
1.13D-05 7.96D-07
d= 0,ls=0.0,diis 2 -577.7701698121 -7.43D-07 8.36D-06 1.29D-07 601.8
7.95D-06 1.32D-07
Total DFT energy = -577.770169812137
One electron energy = -1099.146058868133
Coulomb energy = 413.399180882534
Exchange-Corr. energy = -46.325340984002
Nuclear repulsion energy = 154.302049157464
Numeric. integr. density = 40.999988476446
Total iterative time = 35.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006724D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958782D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451160 2 C s
39 0.093129 2 C s 43 -0.037476 2 C s
35 0.026415 2 C s 53 -0.026230 2 C dxx
56 -0.025618 2 C dyy 58 -0.025219 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919066D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068567 4 C s 101 0.037245 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894628D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451067 1 C s
10 0.070582 1 C s 6 0.035372 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164809D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499590 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991943D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.911707 3 Cl py 67 0.775476 3 Cl pz
65 0.290818 3 Cl px 69 0.245962 3 Cl py
70 0.209211 3 Cl pz 68 0.078462 3 Cl px
72 0.040510 3 Cl py 73 0.034452 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980638D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.762589 3 Cl py 65 0.745336 3 Cl px
67 0.617056 3 Cl pz 69 -0.205664 3 Cl py
68 0.201014 3 Cl px 70 0.166418 3 Cl pz
72 -0.033586 3 Cl py 71 0.032816 3 Cl px
73 0.027168 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979947D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.936867 3 Cl px 67 -0.731747 3 Cl pz
66 0.323572 3 Cl py 68 0.252664 3 Cl px
70 -0.197344 3 Cl pz 69 0.087265 3 Cl py
71 0.041220 3 Cl px 73 -0.032204 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.809909D-01
MO Center= 1.1D-01, 4.5D-02, -6.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438160 3 Cl s 35 0.321783 2 C s
62 -0.243260 3 Cl s 101 0.181044 4 C s
64 0.156493 3 Cl s 6 0.152983 1 C s
61 -0.134654 3 Cl s 31 -0.109919 2 C s
30 -0.074665 2 C s 80 0.068465 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929116D-01
MO Center= 8.0D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558151 3 Cl s 62 -0.307919 3 Cl s
64 0.228251 3 Cl s 6 -0.202371 1 C s
101 -0.200545 4 C s 35 -0.172188 2 C s
61 -0.169767 3 Cl s 43 0.111059 2 C s
109 -0.088702 4 C s 60 0.082793 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.386559D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341950 4 C s 6 0.336564 1 C s
2 -0.119939 1 C s 97 0.116924 4 C s
10 0.113391 1 C s 105 -0.107776 4 C s
36 -0.103429 2 C px 1 -0.081384 1 C s
146 0.080937 7 H s 96 0.079019 4 C s
Vector 12 Occ=1.000000D+00 E=-5.322539D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328602 2 C s 101 -0.218410 4 C s
6 -0.161567 1 C s 63 -0.158564 3 Cl s
176 0.133993 10 H s 175 0.107421 10 H s
126 -0.105848 5 H s 31 -0.102615 2 C s
64 -0.102397 3 Cl s 103 0.094583 4 C py
Vector 13 Occ=1.000000D+00 E=-4.410699D-01
MO Center= 4.2D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182027 4 C px 136 0.160329 6 H s
38 -0.149517 2 C pz 43 0.148641 2 C s
98 0.128978 4 C px 176 0.116735 10 H s
135 0.114297 6 H s 34 -0.102753 2 C pz
146 0.101584 7 H s 9 -0.098689 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079241D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170076 1 C py 37 0.165852 2 C py
166 -0.157980 9 H s 64 -0.145801 3 Cl s
76 -0.144873 3 Cl pz 75 -0.137300 3 Cl py
4 0.119403 1 C py 63 -0.116181 3 Cl s
74 -0.112263 3 Cl px 9 0.108100 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973152D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186419 4 C py 126 -0.162061 5 H s
36 0.159109 2 C px 7 -0.141595 1 C px
156 0.140335 8 H s 99 0.127856 4 C py
125 -0.117637 5 H s 75 -0.116694 3 Cl py
38 0.109495 2 C pz 9 0.107611 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493075D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170132 2 C px 7 0.163865 1 C px
75 0.143106 3 Cl py 9 0.136685 1 C pz
102 0.132941 4 C px 136 0.130268 6 H s
40 -0.121427 2 C px 104 -0.120791 4 C pz
76 0.118127 3 Cl pz 32 -0.114158 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396513D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195251 1 C py 146 0.175815 7 H s
76 0.157994 3 Cl pz 156 -0.149737 8 H s
37 -0.145493 2 C py 4 0.140008 1 C py
12 0.135929 1 C py 43 -0.127392 2 C s
145 0.124256 7 H s 103 0.120795 4 C py
Vector 18 Occ=1.000000D+00 E=-3.317888D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.212904 3 Cl py 9 0.150725 1 C pz
166 -0.149138 9 H s 66 -0.135801 3 Cl py
38 -0.132133 2 C pz 102 -0.130394 4 C px
156 0.124289 8 H s 5 0.107764 1 C pz
78 0.108194 3 Cl py 176 0.107893 10 H s
Vector 19 Occ=1.000000D+00 E=-2.635580D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.351763 3 Cl px 76 0.286515 3 Cl pz
75 -0.272309 3 Cl py 77 0.227392 3 Cl px
65 -0.218028 3 Cl px 78 -0.184177 3 Cl py
79 0.181066 3 Cl pz 67 -0.178601 3 Cl pz
66 0.167464 3 Cl py 71 0.162859 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.560418D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.400382 3 Cl px 76 -0.332921 3 Cl pz
77 0.265249 3 Cl px 65 -0.247693 3 Cl px
79 -0.221765 3 Cl pz 67 0.205841 3 Cl pz
71 0.185322 3 Cl px 75 0.160737 3 Cl py
73 -0.153967 3 Cl pz 176 -0.115118 10 H s
Vector 21 Occ=1.000000D+00 E=-2.007090D-01
MO Center= 5.3D-01, -9.3D-01, -5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302359 4 C pz 108 0.301097 4 C pz
75 0.293167 3 Cl py 43 0.265177 2 C s
78 0.210183 3 Cl py 80 -0.196252 3 Cl s
107 0.193976 4 C py 103 0.192635 4 C py
100 0.191597 4 C pz 66 -0.179514 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.172799D-02
MO Center= 2.2D-01, 2.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.130443 2 C s 80 -1.486571 3 Cl s
45 0.704183 2 C py 46 0.585051 2 C pz
178 -0.529020 10 H s 39 0.451956 2 C s
83 0.445956 3 Cl pz 82 0.391633 3 Cl py
44 0.379011 2 C px 41 0.337912 2 C py
Vector 23 Occ=0.000000D+00 E=-1.949907D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.494396 1 C s 168 -1.126886 9 H s
109 1.058967 4 C s 178 -1.015231 10 H s
128 -0.736095 5 H s 138 -0.734321 6 H s
43 -0.729152 2 C s 44 0.713214 2 C px
46 -0.656088 2 C pz 148 -0.550180 7 H s
Vector 24 Occ=0.000000D+00 E= 2.535085D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.480669 10 H s 43 2.318829 2 C s
14 -1.801932 1 C s 128 1.573237 5 H s
158 1.142443 8 H s 46 -0.947595 2 C pz
109 -0.695306 4 C s 177 -0.558613 10 H s
45 0.546460 2 C py 39 0.317257 2 C s
Vector 25 Occ=0.000000D+00 E= 4.426984D-03
MO Center= -6.0D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.246704 1 C s 109 -1.990682 4 C s
138 1.977327 6 H s 43 -1.393617 2 C s
148 -1.310692 7 H s 128 0.930140 5 H s
158 -0.918028 8 H s 168 -0.739977 9 H s
110 -0.627521 4 C px 44 0.486197 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235741D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.943541 9 H s 148 -2.141232 7 H s
158 -1.068540 8 H s 16 1.029795 1 C py
109 0.942224 4 C s 43 -0.934830 2 C s
44 -0.881322 2 C px 14 -0.876799 1 C s
80 0.772598 3 Cl s 17 0.670696 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.296264D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.110440 2 C s 14 -4.492330 1 C s
109 -3.802175 4 C s 138 3.387522 6 H s
178 -2.864422 10 H s 128 -2.501863 5 H s
148 1.577708 7 H s 112 1.470700 4 C pz
46 -1.426351 2 C pz 15 -1.395826 1 C px
Vector 28 Occ=0.000000D+00 E= 4.222584D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.600071 2 C s 128 3.571374 5 H s
148 3.361229 7 H s 158 -3.362580 8 H s
109 -3.229808 4 C s 138 -3.064348 6 H s
110 2.617397 4 C px 16 -1.757055 1 C py
44 -1.315406 2 C px 46 1.163967 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.262418D-02
MO Center= 8.1D-02, 9.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.089444 2 C s 109 -6.940968 4 C s
14 -5.138376 1 C s 168 -3.722497 9 H s
178 3.045567 10 H s 46 2.590873 2 C pz
158 2.495485 8 H s 17 -2.262898 1 C pz
45 -2.044082 2 C py 15 -1.943974 1 C px
Vector 30 Occ=0.000000D+00 E= 6.554000D-02
MO Center= -4.4D-01, -6.2D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.171122 2 C s 14 -7.616420 1 C s
109 -4.345785 4 C s 44 -3.819365 2 C px
15 -2.905690 1 C px 178 2.345106 10 H s
80 -2.160564 3 Cl s 46 2.083753 2 C pz
128 2.054836 5 H s 110 2.004887 4 C px
Vector 31 Occ=0.000000D+00 E= 6.743143D-02
MO Center= -3.7D-01, -8.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.354440 2 C s 109 -6.892501 4 C s
14 -6.769913 1 C s 45 -4.230014 2 C py
158 2.369792 8 H s 16 2.204482 1 C py
111 -2.116397 4 C py 44 -1.805237 2 C px
178 1.787249 10 H s 110 1.602577 4 C px
Vector 32 Occ=0.000000D+00 E= 8.132759D-02
MO Center= -7.3D-03, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.811752 2 C s 14 -8.737179 1 C s
109 -6.898064 4 C s 15 -2.971004 1 C px
46 2.836038 2 C pz 178 2.803096 10 H s
138 -2.442159 6 H s 110 2.253504 4 C px
111 -2.210969 4 C py 45 -2.191007 2 C py
Vector 33 Occ=0.000000D+00 E= 8.738841D-02
MO Center= 7.3D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.840675 4 C s 44 -4.187933 2 C px
45 4.200468 2 C py 14 -3.855632 1 C s
43 -2.498780 2 C s 128 -1.930843 5 H s
105 1.445027 4 C s 158 1.364632 8 H s
16 -1.280819 1 C py 138 1.159677 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033700D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.522563 4 C s 43 -9.276146 2 C s
46 -6.152680 2 C pz 14 -5.949375 1 C s
44 -4.850389 2 C px 45 4.768119 2 C py
80 4.359989 3 Cl s 111 3.518057 4 C py
15 -3.383967 1 C px 158 -2.888593 8 H s
Vector 35 Occ=0.000000D+00 E= 1.050033D-01
MO Center= 2.8D-01, -3.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.251237 1 C s 109 -6.188063 4 C s
44 5.697471 2 C px 111 -3.784356 4 C py
112 3.068989 4 C pz 128 -2.753939 5 H s
15 2.441393 1 C px 46 -2.313652 2 C pz
45 -2.220423 2 C py 178 -2.050595 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077813D-01
MO Center= -6.1D-01, -4.4D-02, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.584213 1 C s 43 -9.380103 2 C s
45 -4.604252 2 C py 80 4.179698 3 Cl s
168 -2.358347 9 H s 83 -1.700962 3 Cl pz
178 1.642966 10 H s 138 -1.607507 6 H s
15 1.524264 1 C px 46 -1.299599 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.107395D-01
MO Center= 4.6D-01, 3.4D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.179520 2 C s 80 -7.062207 3 Cl s
109 -4.729799 4 C s 46 3.881250 2 C pz
138 -2.741031 6 H s 105 -2.639419 4 C s
82 2.226821 3 Cl py 17 -2.123418 1 C pz
83 2.118008 3 Cl pz 148 -1.930710 7 H s
Vector 38 Occ=0.000000D+00 E= 1.150379D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.558108 4 C s 43 -9.085778 2 C s
14 -8.421591 1 C s 44 -7.201030 2 C px
111 5.058388 4 C py 46 -2.873230 2 C pz
16 -2.735290 1 C py 80 2.744123 3 Cl s
15 -2.459618 1 C px 138 -2.093511 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235389D-01
MO Center= -9.9D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.889837 1 C s 43 -10.810357 2 C s
128 -5.720758 5 H s 109 5.320990 4 C s
178 4.120862 10 H s 44 3.895044 2 C px
111 -2.511757 4 C py 158 -1.865690 8 H s
110 -1.847062 4 C px 112 1.606610 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273185D-01
MO Center= -3.6D-01, -1.0D+00, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.758243 6 H s 14 4.709062 1 C s
158 -4.465649 8 H s 148 -3.302926 7 H s
110 -3.174119 4 C px 15 -3.078710 1 C px
128 2.867751 5 H s 109 -2.659888 4 C s
111 2.195369 4 C py 105 1.556284 4 C s
Vector 41 Occ=0.000000D+00 E= 1.366573D-01
MO Center= 4.8D-02, -5.2D-01, 4.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.976046 1 C s 109 -12.565615 4 C s
44 9.172958 2 C px 15 5.476134 1 C px
46 -5.313373 2 C pz 178 -4.572057 10 H s
111 -3.798820 4 C py 148 3.657231 7 H s
112 3.480902 4 C pz 43 -3.136863 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398295D-01
MO Center= -4.4D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.397597 2 C s 14 -20.360528 1 C s
138 6.906158 6 H s 128 -6.486065 5 H s
15 -5.595867 1 C px 110 -5.170633 4 C px
178 -4.408072 10 H s 112 3.656254 4 C pz
109 -3.558941 4 C s 158 2.078415 8 H s
Vector 43 Occ=0.000000D+00 E= 1.468132D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.337426 4 C s 43 -8.953829 2 C s
168 6.742066 9 H s 110 -6.337890 4 C px
148 -5.984115 7 H s 46 -5.912001 2 C pz
16 5.182154 1 C py 138 5.191096 6 H s
128 -4.107738 5 H s 178 -3.620832 10 H s
Vector 44 Occ=0.000000D+00 E= 1.530487D-01
MO Center= -1.4D+00, -3.7D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.561818 2 C s 109 -18.070238 4 C s
14 -17.067829 1 C s 158 -7.163462 8 H s
80 -6.517851 3 Cl s 44 -5.130855 2 C px
17 5.051589 1 C pz 168 4.652133 9 H s
148 4.473264 7 H s 110 4.058966 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636621D-01
MO Center= -6.2D-01, -3.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.171859 2 C s 109 -14.550103 4 C s
14 -10.115500 1 C s 45 -5.059500 2 C py
46 4.816419 2 C pz 178 4.296430 10 H s
111 -3.432405 4 C py 158 2.552599 8 H s
128 -2.241760 5 H s 138 2.060835 6 H s
Vector 46 Occ=0.000000D+00 E= 1.784185D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.756385 1 C s 43 -12.643444 2 C s
44 10.096424 2 C px 109 -6.444429 4 C s
45 -5.517975 2 C py 15 4.806511 1 C px
80 3.574074 3 Cl s 112 3.310609 4 C pz
128 -3.173069 5 H s 127 -2.930816 5 H s
Vector 47 Occ=0.000000D+00 E= 1.914693D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.653957 2 C s 109 -21.279775 4 C s
14 -18.469796 1 C s 110 8.535646 4 C px
46 7.310745 2 C pz 44 -5.726284 2 C px
45 -5.321258 2 C py 138 -5.288999 6 H s
80 -5.237185 3 Cl s 15 -4.606016 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151334D-01
MO Center= 3.4D-01, -4.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.937772 4 C s 80 -18.210850 3 Cl s
45 9.877607 2 C py 43 -6.314494 2 C s
46 4.819959 2 C pz 82 4.107980 3 Cl py
111 4.045000 4 C py 168 3.958942 9 H s
83 3.798329 3 Cl pz 64 3.495344 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.326944D-01
MO Center= 1.8D-01, -6.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.653644 2 C s 109 -12.345129 4 C s
44 7.609378 2 C px 80 -6.459839 3 Cl s
111 -5.283922 4 C py 128 -4.564480 5 H s
112 4.167708 4 C pz 16 3.419588 1 C py
45 -3.381843 2 C py 110 -2.914491 4 C px
Vector 50 Occ=0.000000D+00 E= 2.501061D-01
MO Center= -5.5D-01, -3.8D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.014260 2 C s 14 -23.753145 1 C s
109 -10.632401 4 C s 10 -7.832740 1 C s
39 7.216509 2 C s 178 -5.828535 10 H s
177 -3.924087 10 H s 148 3.586658 7 H s
105 -3.343953 4 C s 157 3.238972 8 H s
Vector 51 Occ=0.000000D+00 E= 2.537671D-01
MO Center= -4.0D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.697870 4 C s 110 -9.677790 4 C px
14 -8.189435 1 C s 46 -6.925209 2 C pz
138 6.227168 6 H s 43 -5.821514 2 C s
45 4.796810 2 C py 15 -4.444558 1 C px
137 3.667563 6 H s 111 3.591595 4 C py
Vector 52 Occ=0.000000D+00 E= 2.939910D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.947873 2 C s 109 -19.360178 4 C s
80 -17.364487 3 Cl s 46 7.051143 2 C pz
14 5.800853 1 C s 157 -5.023532 8 H s
177 -4.819203 10 H s 111 -4.169686 4 C py
110 3.681821 4 C px 167 -3.476289 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537564D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.126678 2 C s 10 5.855178 1 C s
105 -5.400390 4 C s 14 4.705276 1 C s
44 3.279725 2 C px 109 2.977885 4 C s
110 -2.775365 4 C px 80 2.325631 3 Cl s
167 -2.255114 9 H s 46 -2.033076 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594764D-01
MO Center= 3.7D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.587493 2 C s 80 -5.632111 3 Cl s
105 -5.273494 4 C s 46 3.765871 2 C pz
109 -3.506902 4 C s 14 -2.807844 1 C s
44 -2.526569 2 C px 10 -2.453273 1 C s
82 2.350550 3 Cl py 101 1.883240 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828649D-01
MO Center= 4.6D-01, 8.9D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.023738 2 C s 109 -5.657604 4 C s
39 -5.538484 2 C s 14 -4.293430 1 C s
64 3.653239 3 Cl s 46 -3.230927 2 C pz
178 -3.206178 10 H s 105 2.764615 4 C s
44 2.296498 2 C px 138 2.203410 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938478D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.299494 4 C s 43 15.805660 2 C s
45 -4.223470 2 C py 110 3.771919 4 C px
46 3.666102 2 C pz 10 -3.525072 1 C s
157 -2.850748 8 H s 158 -2.673991 8 H s
17 2.524585 1 C pz 128 2.494889 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973919D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.832521 1 C s 43 4.725412 2 C s
128 4.479985 5 H s 80 -4.111544 3 Cl s
110 4.064596 4 C px 39 -3.761283 2 C s
138 -3.545557 6 H s 112 -3.427617 4 C pz
147 -3.236129 7 H s 44 -3.142358 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131836D-01
MO Center= 9.8D-03, 4.2D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.467617 1 C s 43 -7.960632 2 C s
109 6.105581 4 C s 39 4.982958 2 C s
10 -4.222048 1 C s 46 -3.123959 2 C pz
105 -2.636366 4 C s 44 2.505791 2 C px
64 -2.109050 3 Cl s 178 -2.111359 10 H s
Vector 59 Occ=0.000000D+00 E= 4.268688D-01
MO Center= -3.4D-01, 8.5D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.894617 4 C s 14 8.457121 1 C s
10 -5.299959 1 C s 44 4.572524 2 C px
105 2.532095 4 C s 15 2.077306 1 C px
45 -1.845206 2 C py 64 1.730211 3 Cl s
40 -1.665800 2 C px 16 1.616872 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354605D-01
MO Center= 4.3D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.421248 4 C s 39 6.239823 2 C s
43 4.022533 2 C s 109 2.980219 4 C s
14 -2.821839 1 C s 177 -1.914061 10 H s
10 -1.885509 1 C s 101 1.809786 4 C s
178 -1.742438 10 H s 80 -1.713961 3 Cl s
Vector 61 Occ=0.000000D+00 E= 4.429709D-01
MO Center= 4.4D-01, 9.3D-03, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.193506 1 C s 43 -12.843467 2 C s
44 4.715569 2 C px 109 4.103223 4 C s
15 2.853754 1 C px 46 -2.844336 2 C pz
39 2.610159 2 C s 80 2.477475 3 Cl s
105 2.438138 4 C s 178 -1.995682 10 H s
Vector 62 Occ=0.000000D+00 E= 4.479750D-01
MO Center= -1.8D-01, -5.9D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.248529 2 C s 109 -8.202145 4 C s
80 -6.504792 3 Cl s 39 -5.126412 2 C s
46 4.127890 2 C pz 14 -4.088108 1 C s
111 -3.375567 4 C py 45 -2.866607 2 C py
128 -1.974488 5 H s 127 -1.940278 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560939D-01
MO Center= 3.8D-02, 3.5D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.608581 1 C s 46 5.118362 2 C pz
109 -4.716096 4 C s 39 -4.640233 2 C s
178 3.785351 10 H s 43 -3.671159 2 C s
45 -3.067946 2 C py 105 2.822204 4 C s
177 2.785992 10 H s 10 2.681412 1 C s
Vector 64 Occ=0.000000D+00 E= 4.756242D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.367730 1 C s 105 -4.124487 4 C s
46 4.009308 2 C pz 39 -3.890527 2 C s
43 3.526229 2 C s 138 -3.309763 6 H s
80 -3.137353 3 Cl s 109 2.603163 4 C s
110 2.528858 4 C px 178 2.044374 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922567D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.494766 2 C s 43 7.959542 2 C s
10 -6.943338 1 C s 105 -3.491361 4 C s
80 -3.075280 3 Cl s 16 -3.015487 1 C py
110 2.727011 4 C px 35 -2.503003 2 C s
109 -2.429011 4 C s 177 -2.433244 10 H s
Vector 66 Occ=0.000000D+00 E= 4.982231D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.477425 4 C s 43 5.560853 2 C s
80 -5.178109 3 Cl s 10 4.959317 1 C s
109 -3.371193 4 C s 64 2.802447 3 Cl s
101 -2.272506 4 C s 110 2.088413 4 C px
168 2.064700 9 H s 127 -2.052525 5 H s
Vector 67 Occ=0.000000D+00 E= 5.124718D-01
MO Center= 4.6D-01, -8.6D-01, -7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.359554 1 C s 43 -10.236836 2 C s
39 8.432403 2 C s 105 4.032507 4 C s
10 -3.775337 1 C s 44 2.460339 2 C px
35 -2.217730 2 C s 106 2.115091 4 C px
137 -2.013803 6 H s 15 1.835483 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166924D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.561831 2 C s 10 -6.144476 1 C s
14 -4.384344 1 C s 105 3.152934 4 C s
13 2.765093 1 C pz 80 -2.703974 3 Cl s
167 2.471665 9 H s 147 2.326889 7 H s
158 2.216563 8 H s 168 -2.101455 9 H s
Vector 69 Occ=0.000000D+00 E= 5.252571D-01
MO Center= -9.2D-01, 5.2D-02, -7.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.776358 2 C s 10 -4.441312 1 C s
105 -3.972568 4 C s 14 -3.447752 1 C s
39 3.423584 2 C s 148 -3.400421 7 H s
177 -2.610623 10 H s 147 2.348203 7 H s
15 -2.278344 1 C px 12 -2.094016 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340733D-01
MO Center= 2.2D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.149107 2 C s 80 -5.343061 3 Cl s
109 -3.092799 4 C s 44 3.014279 2 C px
105 2.450736 4 C s 137 -2.317943 6 H s
46 2.057359 2 C pz 10 -2.012117 1 C s
14 1.927258 1 C s 39 1.902268 2 C s
Vector 71 Occ=0.000000D+00 E= 5.415869D-01
MO Center= -9.8D-01, -3.5D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.885266 2 C s 109 -7.710840 4 C s
39 5.350869 2 C s 105 -4.800662 4 C s
110 3.079146 4 C px 11 -2.871051 1 C px
64 -2.709643 3 Cl s 167 -2.645637 9 H s
12 -2.583514 1 C py 46 2.493767 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.470582D-01
MO Center= -8.8D-01, -2.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.459367 2 C s 14 -6.733513 1 C s
109 -6.581789 4 C s 80 5.590591 3 Cl s
10 -4.950240 1 C s 64 -4.973324 3 Cl s
39 -3.576611 2 C s 44 -3.558761 2 C px
15 -3.406432 1 C px 128 3.001291 5 H s
Vector 73 Occ=0.000000D+00 E= 5.568224D-01
MO Center= -1.9D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.948284 2 C s 14 -17.929538 1 C s
39 11.357836 2 C s 109 -10.802722 4 C s
10 -6.107318 1 C s 177 -5.870233 10 H s
105 -4.333860 4 C s 80 -4.103543 3 Cl s
64 -3.761165 3 Cl s 178 -2.724817 10 H s
Vector 74 Occ=0.000000D+00 E= 5.840972D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.696505 1 C s 110 -5.523236 4 C px
39 5.477626 2 C s 43 -5.461587 2 C s
44 5.183183 2 C px 46 -4.865947 2 C pz
137 4.721157 6 H s 127 -4.255781 5 H s
177 -3.368476 10 H s 106 -3.220770 4 C px
Vector 75 Occ=0.000000D+00 E= 5.891229D-01
MO Center= -7.0D-01, -2.0D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.238827 2 C s 109 -16.467217 4 C s
10 7.599504 1 C s 64 -6.854479 3 Cl s
14 6.774760 1 C s 157 -4.956895 8 H s
45 -4.127098 2 C py 167 -3.543714 9 H s
111 -2.988414 4 C py 147 -2.761881 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147535D-01
MO Center= -1.4D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.724288 2 C s 80 -11.866400 3 Cl s
105 -8.872085 4 C s 39 7.483709 2 C s
10 5.919740 1 C s 45 4.343522 2 C py
107 -3.985026 4 C py 46 3.933488 2 C pz
157 -3.810392 8 H s 41 -3.580194 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500794D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.666287 2 C s 109 -14.815675 4 C s
39 -11.087528 2 C s 105 8.023051 4 C s
80 -5.900750 3 Cl s 14 5.291830 1 C s
10 -4.388449 1 C s 46 4.148383 2 C pz
111 -3.746774 4 C py 110 3.706454 4 C px
Vector 78 Occ=0.000000D+00 E= 6.643802D-01
MO Center= -4.9D-01, -5.0D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.389583 2 C s 39 -14.413955 2 C s
14 -10.869357 1 C s 10 10.551873 1 C s
109 -10.012509 4 C s 40 4.084724 2 C px
35 3.770715 2 C s 44 -3.429610 2 C px
105 2.870262 4 C s 11 2.838765 1 C px
Vector 79 Occ=0.000000D+00 E= 7.094797D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.483606 2 C s 39 -12.544110 2 C s
14 -11.086516 1 C s 10 7.054865 1 C s
105 4.759987 4 C s 109 -4.606346 4 C s
35 3.479640 2 C s 11 2.467702 1 C px
15 -2.425487 1 C px 58 2.043544 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.284357D-01
MO Center= -1.6D-01, -6.1D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.107716 2 C s 14 4.068930 1 C s
105 -3.812697 4 C s 109 3.607214 4 C s
43 -2.532510 2 C s 106 -2.134118 4 C px
80 -2.086528 3 Cl s 136 1.748068 6 H s
12 1.735369 1 C py 147 -1.718778 7 H s
Vector 81 Occ=0.000000D+00 E= 7.551320D-01
MO Center= -3.3D-01, -2.5D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.615690 1 C s 10 5.402394 1 C s
39 -3.341539 2 C s 6 -1.861056 1 C s
80 1.794559 3 Cl s 105 -1.667973 4 C s
110 -1.517160 4 C px 11 1.441697 1 C px
46 -1.385528 2 C pz 109 1.234187 4 C s
Vector 82 Occ=0.000000D+00 E= 7.676013D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.962160 2 C s 39 -11.408053 2 C s
64 8.765207 3 Cl s 80 -6.605872 3 Cl s
10 5.106913 1 C s 14 -4.424953 1 C s
63 -3.279254 3 Cl s 35 3.091509 2 C s
90 -1.970504 3 Cl dxx 105 -1.977758 4 C s
Vector 83 Occ=0.000000D+00 E= 8.222878D-01
MO Center= -7.6D-01, -5.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.729186 2 C s 80 -2.690317 3 Cl s
109 -1.921904 4 C s 44 1.641461 2 C px
40 -1.518856 2 C px 106 1.404969 4 C px
136 -1.343342 6 H s 42 -1.229133 2 C pz
14 1.174633 1 C s 64 1.178905 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.680116D-01
MO Center= 6.8D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.938816 4 C px 40 -2.004390 2 C px
136 -1.621272 6 H s 14 1.470125 1 C s
44 1.469403 2 C px 110 -1.464199 4 C px
39 1.454437 2 C s 108 -1.408499 4 C pz
138 1.324589 6 H s 126 1.203304 5 H s
Vector 85 Occ=0.000000D+00 E= 8.898752D-01
MO Center= 2.0D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.583569 2 C s 109 -7.080347 4 C s
10 -4.857465 1 C s 105 4.326314 4 C s
39 -3.696272 2 C s 64 3.439757 3 Cl s
80 -2.540717 3 Cl s 42 -2.512331 2 C pz
40 -1.877330 2 C px 46 1.612872 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.318067D-01
MO Center= -4.8D-01, -4.1D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.169722 2 C s 42 4.400237 2 C pz
40 -3.462665 2 C px 105 -3.218646 4 C s
41 -3.076998 2 C py 10 -2.563424 1 C s
106 2.375798 4 C px 176 2.330674 10 H s
177 2.239565 10 H s 11 -2.090431 1 C px
Vector 87 Occ=0.000000D+00 E= 9.447558D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.250786 2 C s 43 -4.360937 2 C s
105 -3.844933 4 C s 14 2.855439 1 C s
109 2.505314 4 C s 46 -2.383291 2 C pz
10 -2.257714 1 C s 41 -2.122213 2 C py
110 -2.060419 4 C px 64 1.919489 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.708309D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.970001 3 Cl s 39 -5.424652 2 C s
14 -2.845876 1 C s 63 -2.115128 3 Cl s
35 2.057306 2 C s 41 -1.606843 2 C py
177 1.578282 10 H s 58 1.431093 2 C dzz
78 -1.330019 3 Cl py 107 -1.279231 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992991D-01
MO Center= -6.0D-01, -5.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.409453 2 C s 105 -5.084476 4 C s
39 3.849501 2 C s 109 -2.190630 4 C s
12 -1.836394 1 C py 80 -1.845445 3 Cl s
14 -1.653437 1 C s 101 1.589588 4 C s
64 -1.458238 3 Cl s 46 1.414749 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016449D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.646055 1 C s 109 -2.436902 4 C s
10 -1.913246 1 C s 12 -1.867738 1 C py
41 1.741986 2 C py 64 1.594697 3 Cl s
40 -1.526936 2 C px 146 1.526944 7 H s
43 -1.369944 2 C s 128 1.155709 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079634D+00
MO Center= -9.4D-01, -4.0D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.186997 1 C pz 42 -4.146469 2 C pz
39 -3.479643 2 C s 10 3.333552 1 C s
43 -2.528631 2 C s 14 2.182750 1 C s
64 2.045057 3 Cl s 35 1.865838 2 C s
166 1.841471 9 H s 17 -1.786552 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100435D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.842573 2 C s 39 6.199153 2 C s
14 -5.229153 1 C s 105 -4.256914 4 C s
41 -3.241570 2 C py 64 -2.864591 3 Cl s
44 -2.728140 2 C px 40 2.361632 2 C px
107 -1.919772 4 C py 12 1.879133 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112855D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.099359 2 C s 109 -4.577845 4 C s
10 -4.052697 1 C s 64 -3.919800 3 Cl s
41 3.586752 2 C py 46 3.160464 2 C pz
45 -2.382320 2 C py 105 -2.243531 4 C s
101 2.121203 4 C s 119 2.083064 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123888D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.755363 2 C s 39 -4.898998 2 C s
14 -3.504051 1 C s 109 -3.404165 4 C s
41 3.028700 2 C py 42 -2.411676 2 C pz
12 -2.184878 1 C py 35 1.752708 2 C s
45 -1.518163 2 C py 64 1.409078 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151104D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.357668 4 C s 10 -3.850339 1 C s
101 -3.582593 4 C s 46 -2.582729 2 C pz
119 -2.405650 4 C dxx 124 -2.408954 4 C dzz
6 1.874451 1 C s 43 -1.692707 2 C s
39 1.681143 2 C s 122 -1.630422 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182599D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.467773 2 C s 105 -10.842069 4 C s
39 9.789119 2 C s 10 -5.045192 1 C s
14 -5.024863 1 C s 107 -4.137240 4 C py
109 -3.619234 4 C s 101 3.050519 4 C s
80 -2.875167 3 Cl s 64 -2.491282 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194492D+00
MO Center= -5.9D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.507171 1 C s 105 -5.192233 4 C s
11 3.057164 1 C px 6 -2.746888 1 C s
40 2.707063 2 C px 29 -2.635798 1 C dzz
43 2.629968 2 C s 157 -1.844000 8 H s
27 -1.829869 1 C dyy 101 1.724903 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225485D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.266341 2 C s 10 -4.968009 1 C s
109 -4.755783 4 C s 40 -4.264398 2 C px
11 -3.078637 1 C px 105 2.853534 4 C s
39 -2.247790 2 C s 107 2.055501 4 C py
110 2.001900 4 C px 53 1.858149 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255284D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.193267 4 C s 109 -5.978464 4 C s
39 -4.424458 2 C s 41 3.915570 2 C py
10 -3.874263 1 C s 43 2.646880 2 C s
106 -2.624787 4 C px 107 2.408200 4 C py
45 -2.372515 2 C py 64 -1.970996 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257513D+00
MO Center= -6.1D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244344 2 C s 14 -4.072819 1 C s
109 -3.276214 4 C s 39 -3.038221 2 C s
35 2.585740 2 C s 58 2.331513 2 C dzz
44 -2.055204 2 C px 80 -2.063562 3 Cl s
40 1.874056 2 C px 107 -1.757442 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302781D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.182648 2 C s 14 3.940140 1 C s
40 -2.622055 2 C px 119 2.360925 4 C dxx
10 -2.215229 1 C s 136 -2.192087 6 H s
101 2.021898 4 C s 11 1.748282 1 C px
122 1.579686 4 C dyy 27 1.312417 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320378D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.726988 2 C s 109 2.282968 4 C s
43 -2.156035 2 C s 40 -2.086068 2 C px
6 -1.656632 1 C s 24 -1.609965 1 C dxx
58 -1.561493 2 C dzz 10 1.476815 1 C s
64 -1.378088 3 Cl s 25 1.147468 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350736D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.186009 2 C s 39 -4.415901 2 C s
146 -3.094935 7 H s 101 2.813291 4 C s
119 2.812385 4 C dxx 41 2.631433 2 C py
177 -2.503356 10 H s 14 -2.453269 1 C s
27 2.302409 1 C dyy 42 -2.282327 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369763D+00
MO Center= -3.3D-01, -8.2D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.138323 2 C s 39 -7.074490 2 C s
109 -5.099382 4 C s 14 -5.020065 1 C s
40 3.785279 2 C px 35 3.139744 2 C s
80 -2.928375 3 Cl s 56 2.862626 2 C dyy
6 2.776662 1 C s 29 2.655324 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388858D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.832897 2 C s 39 7.748923 2 C s
109 -6.368317 4 C s 177 -3.766229 10 H s
80 -2.614386 3 Cl s 40 -2.555777 2 C px
10 -2.466989 1 C s 14 -2.456072 1 C s
28 -1.719426 1 C dyz 24 -1.543021 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.395729D+00
MO Center= 3.0D-01, -1.3D+00, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.553213 2 C s 10 -4.730222 1 C s
43 -4.269349 2 C s 109 4.046792 4 C s
137 -2.894774 6 H s 35 -2.245230 2 C s
106 2.197630 4 C px 146 -2.121785 7 H s
136 -1.967895 6 H s 56 -1.911007 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412950D+00
MO Center= -7.8D-01, -9.2D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.698046 4 C s 105 4.613048 4 C s
156 3.000378 8 H s 101 -2.620234 4 C s
166 -2.630423 9 H s 13 -2.599519 1 C pz
126 2.602029 5 H s 122 -2.578846 4 C dyy
43 2.493373 2 C s 28 2.365486 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425975D+00
MO Center= 3.3D-02, -1.2D+00, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.280474 2 C s 10 -5.471638 1 C s
109 -4.975724 4 C s 105 4.627799 4 C s
80 -3.461915 3 Cl s 39 -2.657251 2 C s
6 2.498196 1 C s 29 2.405855 1 C dzz
166 -2.403733 9 H s 127 -2.205299 5 H s
Vector 109 Occ=0.000000D+00 E= 1.446013D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.381895 1 C s 6 -5.943944 1 C s
29 -4.968043 1 C dzz 39 -4.276259 2 C s
105 3.897566 4 C s 27 -3.679997 1 C dyy
24 -3.609999 1 C dxx 156 3.299535 8 H s
166 3.090915 9 H s 14 -3.010501 1 C s
Vector 110 Occ=0.000000D+00 E= 1.491500D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.013933 2 C s 105 -8.746128 4 C s
109 7.991138 4 C s 43 -6.953819 2 C s
10 -6.240097 1 C s 14 -4.047560 1 C s
157 3.194525 8 H s 53 -2.688109 2 C dxx
35 -2.516754 2 C s 110 -2.524795 4 C px
Vector 111 Occ=0.000000D+00 E= 1.509368D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.008416 2 C s 10 -7.363158 1 C s
43 -5.820110 2 C s 56 -3.195276 2 C dyy
26 -2.826099 1 C dxz 35 -2.805092 2 C s
58 -2.618814 2 C dzz 55 -2.155401 2 C dxz
109 2.146755 4 C s 105 2.120379 4 C s
Vector 112 Occ=0.000000D+00 E= 1.530199D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.278672 2 C s 105 -8.759142 4 C s
43 5.820327 2 C s 10 4.484288 1 C s
80 -3.174116 3 Cl s 157 -2.841658 8 H s
54 -2.629547 2 C dxy 177 -2.583279 10 H s
14 2.330298 1 C s 41 -2.325798 2 C py
Vector 113 Occ=0.000000D+00 E= 1.545519D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.634656 2 C s 43 -12.974731 2 C s
14 10.298684 1 C s 10 -6.880449 1 C s
35 -6.129362 2 C s 58 -4.865097 2 C dzz
6 4.721219 1 C s 176 4.665574 10 H s
56 -3.838046 2 C dyy 53 -3.528040 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642894D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.407860 2 C s 109 -5.252879 4 C s
136 5.274930 6 H s 119 -4.602673 4 C dxx
176 -4.257946 10 H s 64 -3.956133 3 Cl s
57 -3.395599 2 C dyz 101 -3.255280 4 C s
10 -2.746041 1 C s 27 2.679688 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.686170D+00
MO Center= -4.3D-02, -4.7D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.639916 1 C s 126 -4.631664 5 H s
80 -3.864180 3 Cl s 64 3.598737 3 Cl s
53 -3.509780 2 C dxx 6 3.478179 1 C s
101 3.487279 4 C s 54 3.466147 2 C dxy
123 -3.397573 4 C dyz 39 2.678560 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758279D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.079815 3 Cl s 39 -6.409543 2 C s
80 -5.563579 3 Cl s 95 -4.638331 3 Cl dzz
90 -4.599569 3 Cl dxx 93 -4.619982 3 Cl dyy
35 3.156903 2 C s 53 2.855195 2 C dxx
109 2.771330 4 C s 58 2.537091 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243368D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.266140 4 C s 43 -1.778523 2 C s
14 -1.427029 1 C s 75 1.428647 3 Cl py
74 -1.399276 3 Cl px 72 -1.267580 3 Cl py
71 1.251820 3 Cl px 78 -0.927229 3 Cl py
77 0.856222 3 Cl px 76 -0.740450 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258207D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.500069 2 C s 39 -2.584821 2 C s
76 1.512276 3 Cl pz 14 -1.421418 1 C s
74 -1.424518 3 Cl px 73 -1.351375 3 Cl pz
71 1.257556 3 Cl px 80 -1.165999 3 Cl s
10 0.999634 1 C s 109 -0.998053 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329765D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.728742 2 C s 39 3.167897 2 C s
14 -2.155854 1 C s 105 -2.116378 4 C s
10 -1.984522 1 C s 109 -1.668238 4 C s
85 1.175791 3 Cl dxy 6 0.861351 1 C s
46 0.823847 2 C pz 91 -0.750952 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.351005D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.134018 2 C s 105 -2.138706 4 C s
10 1.856849 1 C s 109 -1.672820 4 C s
14 1.323730 1 C s 80 -1.091712 3 Cl s
40 1.019320 2 C px 107 -0.958239 4 C py
46 0.934354 2 C pz 86 -0.835058 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362526D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.790037 3 Cl s 109 -1.641335 4 C s
75 1.527092 3 Cl py 42 1.495071 2 C pz
39 1.432316 2 C s 76 1.266848 3 Cl pz
45 -1.147777 2 C py 72 -1.134805 3 Cl py
73 -0.928933 3 Cl pz 46 -0.770103 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423619D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.748289 2 C s 40 -1.491319 2 C px
101 1.196935 4 C s 10 -1.152891 1 C s
126 -1.115945 5 H s 86 1.103444 3 Cl dxz
136 -1.062117 6 H s 156 1.032598 8 H s
43 0.979227 2 C s 109 -0.928409 4 C s
Vector 123 Occ=0.000000D+00 E= 2.460372D+00
MO Center= 4.1D-01, 7.3D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.900054 1 C s 43 -2.894870 2 C s
39 2.823146 2 C s 109 1.460622 4 C s
41 -1.220056 2 C py 46 1.204416 2 C pz
105 -1.072116 4 C s 177 1.020053 10 H s
42 0.958795 2 C pz 178 0.946897 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575424D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.348075 2 C s 109 -3.401351 4 C s
146 -2.657103 7 H s 156 2.301476 8 H s
176 2.306541 10 H s 13 -1.802126 1 C pz
42 1.776196 2 C pz 14 -1.673689 1 C s
39 -1.531656 2 C s 64 -1.356764 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596778D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.412717 3 Cl s 39 -3.917723 2 C s
43 -3.432397 2 C s 90 -1.751665 3 Cl dxx
63 -1.704088 3 Cl s 94 1.518670 3 Cl dyz
41 -1.352230 2 C py 88 -1.268024 3 Cl dyz
14 1.136642 1 C s 93 -1.122069 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660436D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.127913 9 H s 14 2.628673 1 C s
109 -2.617510 4 C s 136 -2.506706 6 H s
64 -2.426709 3 Cl s 44 1.355057 2 C px
45 -1.189358 2 C py 13 1.147568 1 C pz
41 1.070674 2 C py 165 -1.022100 9 H s
Vector 127 Occ=0.000000D+00 E= 2.676017D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.505075 4 C s 126 3.045272 5 H s
64 2.468614 3 Cl s 136 1.692672 6 H s
80 -1.378273 3 Cl s 101 -1.223933 4 C s
128 -1.141647 5 H s 166 -1.135900 9 H s
108 -1.041476 4 C pz 45 1.008754 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707512D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.411525 1 C s 126 1.980805 5 H s
101 -1.236808 4 C s 146 -1.231209 7 H s
176 -1.202965 10 H s 39 -1.185283 2 C s
104 -1.116557 4 C pz 14 -1.046793 1 C s
156 -1.036726 8 H s 119 -0.912698 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.772116D+00
MO Center= 4.6D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.467641 2 C s 136 2.720708 6 H s
146 -2.513383 7 H s 126 -2.264618 5 H s
176 2.130275 10 H s 106 -2.010973 4 C px
14 -1.936390 1 C s 12 1.813969 1 C py
110 1.665119 4 C px 166 1.534135 9 H s
Vector 130 Occ=0.000000D+00 E= 2.841014D+00
MO Center= -2.4D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.201000 10 H s 14 3.977432 1 C s
43 -3.147018 2 C s 42 2.120415 2 C pz
146 1.878839 7 H s 40 -1.745183 2 C px
44 1.627516 2 C px 166 1.585667 9 H s
41 -1.502736 2 C py 46 -1.491448 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861413D+00
MO Center= -3.4D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.603340 2 C s 14 4.564032 1 C s
136 3.220918 6 H s 156 2.890532 8 H s
176 -2.748073 10 H s 166 2.538919 9 H s
101 -2.505932 4 C s 126 2.128396 5 H s
35 1.748802 2 C s 109 1.687280 4 C s
Vector 132 Occ=0.000000D+00 E= 2.937107D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.803604 8 H s 10 -2.440485 1 C s
126 -2.026464 5 H s 43 -1.732484 2 C s
166 1.642148 9 H s 105 1.411465 4 C s
14 1.366912 1 C s 123 -1.055690 4 C dyz
6 -0.975852 1 C s 164 -0.894123 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021178D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.731059 7 H s 43 2.487246 2 C s
109 -1.981857 4 C s 136 -1.874980 6 H s
105 1.445288 4 C s 12 1.330170 1 C py
10 1.027162 1 C s 126 -0.906349 5 H s
25 -0.808110 1 C dxy 16 -0.752383 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082434D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.454071 2 C s 166 -2.029351 9 H s
28 1.304843 1 C dyz 156 1.230365 8 H s
13 -1.189723 1 C pz 176 1.184337 10 H s
26 0.999173 1 C dxz 42 0.967315 2 C pz
80 -0.886363 3 Cl s 22 -0.838982 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135780D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.697624 2 C s 109 -1.425518 4 C s
14 -1.195501 1 C s 39 -1.201025 2 C s
156 1.120555 8 H s 146 -0.960552 7 H s
26 0.857702 1 C dxz 41 0.812420 2 C py
20 -0.746777 1 C dxz 27 0.669932 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180630D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.275678 2 C s 105 -2.249606 4 C s
126 2.170604 5 H s 123 1.480873 4 C dyz
156 1.216517 8 H s 121 1.079072 4 C dxz
166 1.073816 9 H s 117 -1.068316 4 C dyz
6 -1.057367 1 C s 146 0.950750 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214275D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.373280 1 C s 39 -2.781811 2 C s
176 -1.735433 10 H s 35 1.678809 2 C s
42 -1.587247 2 C pz 53 1.496154 2 C dxx
40 1.260380 2 C px 166 -1.103070 9 H s
123 1.085156 4 C dyz 64 1.045160 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.230009D+00
MO Center= 1.0D-01, -6.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.881281 2 C s 109 -2.322591 4 C s
39 -2.167367 2 C s 35 1.812594 2 C s
156 1.631213 8 H s 64 1.604446 3 Cl s
40 -1.584010 2 C px 41 -1.552920 2 C py
10 -1.449549 1 C s 57 -1.441057 2 C dyz
Vector 139 Occ=0.000000D+00 E= 3.295618D+00
MO Center= 5.2D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.944938 4 C s 10 -3.376518 1 C s
109 -1.547265 4 C s 137 1.272778 6 H s
39 -1.255869 2 C s 11 -1.118450 1 C px
41 1.122376 2 C py 107 1.102444 4 C py
106 -1.095461 4 C px 42 -1.084433 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314913D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.692269 1 C s 39 -3.130674 2 C s
126 -2.658151 5 H s 11 2.574333 1 C px
43 -2.381030 2 C s 40 2.256569 2 C px
6 -1.967309 1 C s 101 1.893900 4 C s
109 1.893145 4 C s 27 -1.707184 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.353446D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.218080 8 H s 39 -1.063442 2 C s
35 0.950437 2 C s 13 -0.891597 1 C pz
6 -0.885458 1 C s 146 0.792852 7 H s
104 0.784530 4 C pz 56 0.770197 2 C dyy
117 0.772816 4 C dyz 53 0.764469 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.399849D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.936210 2 C s 109 -2.513735 4 C s
176 -2.206576 10 H s 42 -2.085376 2 C pz
136 -1.779681 6 H s 41 1.723305 2 C py
10 -1.684768 1 C s 35 1.492617 2 C s
11 -1.476827 1 C px 102 1.354286 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407399D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.319346 2 C s 10 -2.711502 1 C s
40 -2.547382 2 C px 105 -2.138131 4 C s
11 -2.123470 1 C px 101 1.759839 4 C s
126 -1.636168 5 H s 24 -1.454033 1 C dxx
14 1.423940 1 C s 53 1.340445 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429511D+00
MO Center= -9.0D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.655732 2 C s 10 2.548460 1 C s
156 2.533675 8 H s 9 -2.217027 1 C pz
39 -2.056622 2 C s 11 1.794369 1 C px
40 1.683765 2 C px 57 1.672435 2 C dyz
13 -1.481288 1 C pz 166 -1.382745 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450489D+00
MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.110095 2 C py 109 -1.875092 4 C s
12 -1.544659 1 C py 26 -1.493135 1 C dxz
25 -1.365149 1 C dxy 105 1.337463 4 C s
43 1.302846 2 C s 146 1.135081 7 H s
136 -1.123673 6 H s 45 -1.052809 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473501D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.252500 2 C s 109 3.635199 4 C s
43 -3.323242 2 C s 105 -2.995084 4 C s
176 2.846329 10 H s 42 2.443676 2 C pz
41 -2.188498 2 C py 58 -1.780049 2 C dzz
106 1.648159 4 C px 38 1.620920 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539384D+00
MO Center= -2.9D-01, -4.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.443806 2 C dxy 105 2.133968 4 C s
25 1.965290 1 C dxy 39 -1.923161 2 C s
146 1.892586 7 H s 107 1.801577 4 C py
43 -1.442149 2 C s 55 -1.428137 2 C dxz
14 1.210315 1 C s 40 -1.195643 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550425D+00
MO Center= -3.1D-01, -3.6D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.874470 2 C s 156 -2.930552 8 H s
14 -2.844491 1 C s 6 2.700677 1 C s
176 -2.658185 10 H s 40 2.336097 2 C px
29 2.088699 1 C dzz 105 -2.064554 4 C s
166 -2.072618 9 H s 56 1.938859 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565691D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.149890 2 C s 166 2.713909 9 H s
57 2.444772 2 C dyz 176 2.440789 10 H s
28 -2.406463 1 C dyz 39 2.349317 2 C s
105 -2.274052 4 C s 9 2.243089 1 C pz
13 2.075867 1 C pz 126 -1.967882 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584691D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.847552 7 H s 166 -2.560937 9 H s
8 -2.319754 1 C py 55 2.101073 2 C dxz
28 1.917206 1 C dyz 12 -1.664727 1 C py
126 -1.592565 5 H s 25 1.389196 1 C dxy
26 1.210261 1 C dxz 49 -1.127325 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611365D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.849334 2 C s 14 -3.424043 1 C s
136 -2.694966 6 H s 109 -2.664010 4 C s
101 2.554707 4 C s 119 2.311095 4 C dxx
176 -2.268275 10 H s 58 1.937053 2 C dzz
54 1.816036 2 C dxy 126 -1.737775 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687130D+00
MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.273395 2 C dxy 120 2.118840 4 C dxy
136 1.973045 6 H s 102 -1.924016 4 C px
123 -1.831642 4 C dyz 146 -1.833733 7 H s
126 -1.736708 5 H s 119 -1.440565 4 C dxx
122 1.112817 4 C dyy 176 -1.083430 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738351D+00
MO Center= -1.3D+00, -6.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.779289 2 C s 136 1.567068 6 H s
102 -1.407899 4 C px 120 1.188008 4 C dxy
109 1.165449 4 C s 123 -1.095985 4 C dyz
119 -0.980556 4 C dxx 146 -0.878097 7 H s
126 -0.800668 5 H s 105 -0.791394 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847515D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.750591 2 C s 39 0.834462 2 C s
25 -0.813408 1 C dxy 176 -0.754339 10 H s
109 -0.701470 4 C s 136 0.629841 6 H s
129 0.572706 5 H px 102 -0.569824 4 C px
119 -0.558759 4 C dxx 132 -0.534238 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873576D+00
MO Center= -1.6D-01, -1.0D+00, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.932991 1 C s 109 -1.301400 4 C s
43 -1.235141 2 C s 105 1.174139 4 C s
11 -1.071268 1 C px 57 0.997075 2 C dyz
157 -0.979779 8 H s 15 0.900574 1 C px
136 -0.880510 6 H s 40 -0.847832 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885834D+00
MO Center= -3.3D-02, -1.5D+00, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.095093 2 C s 109 -1.303215 4 C s
80 -1.274049 3 Cl s 46 1.222677 2 C pz
39 -0.937718 2 C s 110 0.910227 4 C px
11 -0.877795 1 C px 44 -0.844661 2 C px
136 -0.789567 6 H s 121 -0.778004 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888369D+00
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.764385 2 C s 39 1.731403 2 C s
10 -1.034038 1 C s 141 0.939163 6 H pz
109 -0.859154 4 C s 144 -0.826355 6 H pz
64 -0.820385 3 Cl s 80 -0.772331 3 Cl s
108 0.722907 4 C pz 127 -0.644723 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940569D+00
MO Center= -1.1D+00, -2.9D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.065431 6 H s 42 1.001573 2 C pz
109 -0.991790 4 C s 46 0.858318 2 C pz
64 -0.829613 3 Cl s 176 0.821532 10 H s
39 0.810281 2 C s 40 -0.803572 2 C px
177 0.806537 10 H s 119 -0.795209 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961115D+00
MO Center= -9.2D-01, -5.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.205777 1 C s 43 -1.823940 2 C s
39 -1.122769 2 C s 11 -1.113043 1 C px
126 -1.065113 5 H s 105 0.948407 4 C s
44 0.926022 2 C px 64 0.924423 3 Cl s
6 0.913583 1 C s 55 0.904309 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003744D+00
MO Center= -3.6D-01, 6.4D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.874478 2 C s 41 1.259616 2 C py
40 1.248178 2 C px 14 -1.213233 1 C s
166 0.826740 9 H s 10 0.713478 1 C s
64 -0.698317 3 Cl s 119 0.661662 4 C dxx
120 -0.650060 4 C dxy 136 -0.651262 6 H s
Vector 161 Occ=0.000000D+00 E= 4.013892D+00
MO Center= -5.1D-01, -8.2D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.538925 2 C s 105 -1.721744 4 C s
43 -1.567774 2 C s 14 1.250291 1 C s
107 -1.021062 4 C py 13 0.857951 1 C pz
101 0.860689 4 C s 35 -0.831525 2 C s
109 0.775004 4 C s 122 0.683348 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044672D+00
MO Center= -1.1D+00, -4.0D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.002765 4 C s 39 -1.559708 2 C s
42 -1.009377 2 C pz 12 0.952567 1 C py
107 0.904032 4 C py 106 -0.813413 4 C px
28 0.792576 1 C dyz 54 -0.742906 2 C dxy
101 -0.728164 4 C s 160 0.671167 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052706D+00
MO Center= -4.9D-01, -6.9D-02, -9.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.022355 4 C s 41 1.788482 2 C py
10 -1.493550 1 C s 40 -1.188289 2 C px
43 -1.015204 2 C s 182 0.830627 10 H px
107 0.780826 4 C py 179 -0.747092 10 H px
13 -0.741404 1 C pz 39 -0.702491 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086635D+00
MO Center= -5.3D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.073799 2 C s 105 -2.466513 4 C s
10 -1.547890 1 C s 107 -1.493002 4 C py
12 1.117952 1 C py 106 1.079115 4 C px
35 -0.918957 2 C s 41 -0.904298 2 C py
101 0.729329 4 C s 119 0.703009 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.176001D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.988135 2 C s 105 -2.788682 4 C s
126 1.534862 5 H s 10 -1.507759 1 C s
121 1.438634 4 C dxz 11 -1.416900 1 C px
136 1.316491 6 H s 103 1.174185 4 C py
55 -1.001959 2 C dxz 57 -0.955247 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204209D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.286491 2 C s 64 -2.360581 3 Cl s
109 -2.183322 4 C s 136 1.930257 6 H s
39 1.821646 2 C s 10 1.712687 1 C s
14 1.425519 1 C s 119 -1.406151 4 C dxx
105 -1.335823 4 C s 146 -1.134723 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485874D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.665797 2 C s 109 -2.453845 4 C s
80 -2.078611 3 Cl s 14 2.037260 1 C s
64 -1.432103 3 Cl s 177 -1.335296 10 H s
126 -1.192771 5 H s 136 -1.140944 6 H s
6 1.009237 1 C s 105 0.956082 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502617D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.199964 3 Cl s 63 6.665345 3 Cl s
90 -4.324924 3 Cl dxx 93 -4.288113 3 Cl dyy
95 -4.264289 3 Cl dzz 62 -3.702941 3 Cl s
80 -3.486123 3 Cl s 109 3.248998 4 C s
84 -3.154783 3 Cl dxx 87 -3.150675 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.748028D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.181802 2 C s 36 -1.503370 2 C px
7 -1.262648 1 C px 64 1.201236 3 Cl s
80 -1.175716 3 Cl s 40 -1.071177 2 C px
103 1.005558 4 C py 6 -0.942765 1 C s
14 -0.903445 1 C s 24 -0.906927 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885392D+00
MO Center= 2.6D-01, -1.3D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.645902 2 C s 14 -1.623414 1 C s
109 -1.223383 4 C s 103 -1.023985 4 C py
127 0.988898 5 H s 37 -0.860347 2 C py
114 0.847070 4 C dxy 80 -0.811116 3 Cl s
104 0.797824 4 C pz 110 0.771946 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917194D+00
MO Center= 5.1D-01, -9.0D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.349835 2 C s 14 -1.196989 1 C s
177 -1.080712 10 H s 110 -1.043078 4 C px
137 1.016396 6 H s 102 0.998092 4 C px
46 -0.973868 2 C pz 37 -0.904714 2 C py
178 -0.886308 10 H s 56 0.854973 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968466D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.400730 4 C s 166 -1.152561 9 H s
22 1.130834 1 C dyz 9 -1.118215 1 C pz
64 1.103247 3 Cl s 126 0.971890 5 H s
8 -0.919014 1 C py 55 -0.854026 2 C dxz
176 -0.807119 10 H s 80 -0.721366 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988386D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.524432 2 C s 109 -2.141969 4 C s
8 1.168544 1 C py 54 1.080002 2 C dxy
146 -1.080809 7 H s 9 -0.941847 1 C pz
150 0.828055 7 H py 39 -0.800641 2 C s
55 -0.784481 2 C dxz 156 0.749447 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594480D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820893 4 C s 39 5.670577 2 C s
105 4.204054 4 C s 43 -3.836520 2 C s
35 3.255600 2 C s 113 -2.610819 4 C dxx
116 -2.619762 4 C dyy 118 -2.610279 4 C dzz
14 1.944668 1 C s 50 -1.890017 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693105D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.245600 1 C s 6 6.120141 1 C s
39 3.403784 2 C s 18 -2.943662 1 C dxx
21 -2.936771 1 C dyy 23 -2.941632 1 C dzz
43 -2.416522 2 C s 27 -2.351910 1 C dyy
24 -2.295583 1 C dxx 29 -2.267547 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736533D+00
MO Center= -6.9D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.493228 2 C s 105 -4.894990 4 C s
10 -4.119821 1 C s 35 4.135674 2 C s
101 -3.336066 4 C s 52 -2.340074 2 C dzz
50 -2.312846 2 C dyy 47 -2.289442 2 C dxx
58 -2.294489 2 C dzz 6 -2.180495 1 C s
Vector 177 Occ=0.000000D+00 E= 1.418009D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062171 3 Cl s 63 4.921841 3 Cl s
61 -3.140454 3 Cl s 84 -2.625846 3 Cl dxx
87 -2.628376 3 Cl dyy 89 -2.628069 3 Cl dzz
90 -2.041646 3 Cl dxx 93 -2.028196 3 Cl dyy
95 -2.029460 3 Cl dzz 109 1.531595 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582254D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.622279 3 Cl pz 67 2.600956 3 Cl pz
69 -2.245542 3 Cl py 66 -2.227159 3 Cl py
73 -1.869075 3 Cl pz 43 1.702300 2 C s
72 1.598681 3 Cl py 109 -1.083607 4 C s
76 1.016673 3 Cl pz 75 -0.870850 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584389D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235397 3 Cl px 65 3.209557 3 Cl px
71 -2.307540 3 Cl px 74 1.259439 3 Cl px
69 -1.026325 3 Cl py 66 -1.018247 3 Cl py
72 0.733419 3 Cl py 70 -0.663455 3 Cl pz
67 -0.658257 3 Cl pz 77 -0.600359 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682241D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488445 3 Cl py 69 2.485551 3 Cl py
67 2.214142 3 Cl pz 70 2.211413 3 Cl pz
39 1.961644 2 C s 72 -1.919278 3 Cl py
73 -1.709745 3 Cl pz 43 -1.367278 2 C s
75 1.349000 3 Cl py 65 1.241866 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444180D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.050535 4 C s 101 5.621868 4 C s
39 5.287624 2 C s 97 -3.992950 4 C s
43 -3.838809 2 C s 116 -2.439863 4 C dyy
118 -2.432066 4 C dzz 113 -2.408495 4 C dxx
14 2.374370 1 C s 96 2.259395 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482743D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.644066 1 C s 6 5.473710 1 C s
2 -4.171354 1 C s 39 3.390500 2 C s
105 -3.138527 4 C s 24 -2.589380 1 C dxx
18 -2.561792 1 C dxx 21 -2.535891 1 C dyy
23 -2.546859 1 C dzz 27 -2.528908 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523890D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.497324 2 C s 10 -5.210723 1 C s
105 -4.867405 4 C s 35 4.094633 2 C s
43 -4.009790 2 C s 31 -3.926866 2 C s
58 -3.049093 2 C dzz 53 -2.925882 2 C dxx
56 -2.911089 2 C dyy 109 2.894959 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202753D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767052 3 Cl s
59 -1.555155 3 Cl s 64 1.134133 3 Cl s
63 1.098653 3 Cl s 62 0.780893 3 Cl s
84 -0.620474 3 Cl dxx 87 -0.620999 3 Cl dyy
89 -0.620876 3 Cl dzz 90 -0.452847 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006712D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959415D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451131 2 C s
39 0.093512 2 C s 43 -0.037631 2 C s
35 0.026499 2 C s 53 -0.026321 2 C dxx
56 -0.025732 2 C dyy 58 -0.025324 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.906903D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451529 4 C s
105 0.061269 4 C s 101 0.035483 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894498D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451073 1 C s
10 0.070540 1 C s 6 0.035355 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163600D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612590 3 Cl s 61 0.499433 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.989095D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.836855 3 Cl py 67 0.829003 3 Cl pz
65 0.360396 3 Cl px 69 0.225780 3 Cl py
70 0.223656 3 Cl pz 68 0.097231 3 Cl px
72 0.037071 3 Cl py 73 0.036733 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979419D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.852102 3 Cl py 65 -0.692209 3 Cl px
67 -0.559224 3 Cl pz 69 0.229819 3 Cl py
68 -0.186693 3 Cl px 70 -0.150824 3 Cl pz
72 0.037489 3 Cl py 71 -0.030447 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979137D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953356 3 Cl px 67 -0.719545 3 Cl pz
66 0.302234 3 Cl py 68 0.257124 3 Cl px
70 -0.194063 3 Cl pz 69 0.081515 3 Cl py
71 0.041917 3 Cl px 73 -0.031646 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.740695D-01
MO Center= 7.1D-02, 1.0D-01, -7.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438671 3 Cl s 35 0.329859 2 C s
62 -0.243867 3 Cl s 6 0.164669 1 C s
64 0.155834 3 Cl s 101 0.145203 4 C s
61 -0.136045 3 Cl s 31 -0.111715 2 C s
30 -0.075743 2 C s 105 0.073760 4 C s
Vector 10 Occ=1.000000D+00 E=-6.849932D-01
MO Center= -9.7D-02, 2.3D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547270 3 Cl s 62 -0.301782 3 Cl s
6 -0.244814 1 C s 64 0.223278 3 Cl s
35 -0.178233 2 C s 61 -0.167139 3 Cl s
101 -0.139191 4 C s 43 0.106917 2 C s
2 0.088366 1 C s 60 0.081386 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238124D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324390 4 C s 6 0.310337 1 C s
105 -0.131602 4 C s 97 0.116779 4 C s
10 0.113303 1 C s 2 -0.110772 1 C s
36 -0.103001 2 C px 63 0.102401 3 Cl s
35 -0.099250 2 C s 136 -0.081975 6 H s
Vector 12 Occ=1.000000D+00 E=-5.241841D-01
MO Center= 9.9D-03, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314744 2 C s 101 -0.233309 4 C s
63 -0.146445 3 Cl s 6 -0.141196 1 C s
176 0.130893 10 H s 126 -0.123130 5 H s
175 0.107039 10 H s 64 -0.103783 3 Cl s
31 -0.096305 2 C s 105 -0.096739 4 C s
Vector 13 Occ=1.000000D+00 E=-4.361090D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181849 6 H s 102 0.163329 4 C px
38 -0.151829 2 C pz 98 0.122906 4 C px
135 0.114333 6 H s 176 0.114305 10 H s
9 -0.105617 1 C pz 146 0.103950 7 H s
34 -0.103356 2 C pz 35 -0.098710 2 C s
Vector 14 Occ=1.000000D+00 E=-4.036922D-01
MO Center= -6.7D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180610 1 C py 37 0.167506 2 C py
166 -0.167416 9 H s 64 -0.135006 3 Cl s
76 -0.133834 3 Cl pz 4 0.127372 1 C py
165 -0.115214 9 H s 74 -0.113471 3 Cl px
75 -0.113295 3 Cl py 63 -0.112435 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912125D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183304 5 H s 36 0.167896 2 C px
103 0.161542 4 C py 156 0.151002 8 H s
7 -0.145813 1 C px 9 0.121235 1 C pz
125 -0.119132 5 H s 99 0.117015 4 C py
75 -0.114026 3 Cl py 32 0.110768 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438060D-01
MO Center= -2.6D-01, -6.3D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.175921 2 C px 136 0.168374 6 H s
7 0.167108 1 C px 102 0.147924 4 C px
75 0.127666 3 Cl py 9 0.121456 1 C pz
126 -0.117924 5 H s 32 -0.116527 2 C px
40 -0.115677 2 C px 146 -0.114631 7 H s
Vector 17 Occ=1.000000D+00 E=-3.368668D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170132 1 C py 156 -0.156824 8 H s
76 0.152624 3 Cl pz 146 0.152500 7 H s
37 -0.150679 2 C py 43 -0.135184 2 C s
4 0.122382 1 C py 12 0.122055 1 C py
176 -0.122005 10 H s 103 0.118454 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262691D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.231662 3 Cl py 166 -0.160309 9 H s
66 -0.148866 3 Cl py 76 0.148608 3 Cl pz
38 -0.141536 2 C pz 9 0.138924 1 C pz
78 0.117707 3 Cl py 8 0.115433 1 C py
42 -0.115360 2 C pz 72 0.110198 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578857D-01
MO Center= 4.8D-01, 8.3D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.355847 3 Cl px 75 -0.313226 3 Cl py
76 0.261332 3 Cl pz 77 0.235502 3 Cl px
65 -0.220316 3 Cl px 78 -0.213909 3 Cl py
66 0.194099 3 Cl py 79 0.169890 3 Cl pz
71 0.164544 3 Cl px 67 -0.162122 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532961D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.395712 3 Cl px 76 -0.335561 3 Cl pz
77 0.264559 3 Cl px 65 -0.244989 3 Cl px
79 -0.225720 3 Cl pz 67 0.207591 3 Cl pz
71 0.183238 3 Cl px 75 0.163421 3 Cl py
73 -0.155225 3 Cl pz 176 -0.115320 10 H s
Vector 21 Occ=0.000000D+00 E=-1.348957D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.451604 2 C s 80 -0.381629 3 Cl s
108 0.279800 4 C pz 75 0.263951 3 Cl py
104 0.255363 4 C pz 78 0.222282 3 Cl py
46 0.190967 2 C pz 107 0.183106 4 C py
100 0.174569 4 C pz 66 -0.158860 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.262965D-02
MO Center= 2.2D-01, 9.4D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.883550 2 C s 80 -1.236497 3 Cl s
178 -0.897145 10 H s 14 0.810795 1 C s
45 0.731939 2 C py 39 0.508014 2 C s
158 -0.508491 8 H s 44 0.442039 2 C px
148 -0.416085 7 H s 83 0.392836 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.574677D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.587942 1 C s 43 -1.820405 2 C s
109 1.509361 4 C s 168 -1.199504 9 H s
178 -0.822868 10 H s 46 -0.813945 2 C pz
80 0.697206 3 Cl s 128 -0.666327 5 H s
148 -0.663387 7 H s 44 0.572429 2 C px
Vector 24 Occ=0.000000D+00 E= 4.264165D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.737794 1 C s 43 -2.613522 2 C s
178 2.360354 10 H s 158 -1.429793 8 H s
128 -1.322797 5 H s 46 0.878188 2 C pz
138 0.726952 6 H s 177 0.544286 10 H s
45 -0.526844 2 C py 110 -0.467571 4 C px
Vector 25 Occ=0.000000D+00 E= 7.749171D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.581728 1 C s 109 -2.548529 4 C s
138 2.014679 6 H s 128 1.397425 5 H s
148 -1.227120 7 H s 43 -0.720752 2 C s
168 -0.630044 9 H s 110 -0.567679 4 C px
178 -0.529050 10 H s 158 -0.521330 8 H s
Vector 26 Occ=0.000000D+00 E= 2.758129D-02
MO Center= -1.4D+00, 5.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.973158 9 H s 148 -2.505133 7 H s
16 1.080634 1 C py 128 0.984022 5 H s
138 -0.966631 6 H s 44 -0.946729 2 C px
158 -0.891489 8 H s 43 -0.778960 2 C s
14 -0.600025 1 C s 17 0.520471 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.496361D-02
MO Center= -1.2D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.294845 2 C s 14 -4.677996 1 C s
109 -3.923586 4 C s 138 3.510067 6 H s
178 -2.909321 10 H s 128 -2.384700 5 H s
46 -1.539763 2 C pz 112 1.537403 4 C pz
15 -1.492825 1 C px 168 1.433072 9 H s
Vector 28 Occ=0.000000D+00 E= 4.371613D-02
MO Center= -9.3D-01, -8.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.913279 2 C s 128 3.842625 5 H s
158 -3.471417 8 H s 109 -3.441915 4 C s
148 3.320306 7 H s 138 -3.045234 6 H s
110 2.725339 4 C px 16 -1.745921 1 C py
44 -1.522424 2 C px 46 1.094768 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.580273D-02
MO Center= 1.4D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.055207 2 C s 109 -6.970166 4 C s
14 -5.925170 1 C s 168 -3.722223 9 H s
178 3.112598 10 H s 46 2.565718 2 C pz
158 2.406790 8 H s 17 -2.297464 1 C pz
15 -2.239309 1 C px 44 -2.096400 2 C px
Vector 30 Occ=0.000000D+00 E= 6.979079D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.667017 2 C s 109 -8.015514 4 C s
14 -6.690052 1 C s 45 -4.303912 2 C py
158 2.352538 8 H s 16 2.295952 1 C py
111 -2.247513 4 C py 178 2.066227 10 H s
44 -1.874644 2 C px 110 1.753767 4 C px
Vector 31 Occ=0.000000D+00 E= 7.327621D-02
MO Center= -3.8D-01, 2.3D-02, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.811530 2 C s 14 -8.663015 1 C s
44 -4.506488 2 C px 15 -3.573486 1 C px
80 -2.923311 3 Cl s 178 2.448127 10 H s
46 2.417299 2 C pz 128 2.060074 5 H s
110 1.726337 4 C px 138 -1.404791 6 H s
Vector 32 Occ=0.000000D+00 E= 8.464020D-02
MO Center= -2.4D-01, 1.3D-02, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.399167 2 C s 109 -9.422623 4 C s
14 -5.421394 1 C s 45 -3.893075 2 C py
111 -2.547978 4 C py 138 -2.485050 6 H s
178 2.205386 10 H s 110 2.147312 4 C px
168 2.100196 9 H s 46 1.959577 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.170647D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.375579 4 C s 14 4.096655 1 C s
44 3.110105 2 C px 45 -2.258462 2 C py
128 2.201974 5 H s 43 -1.626064 2 C s
105 -1.368349 4 C s 158 -1.140488 8 H s
111 0.989879 4 C py 148 0.940004 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063259D-01
MO Center= -5.2D-02, 1.5D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.370879 4 C s 46 -5.951066 2 C pz
43 -3.939049 2 C s 45 3.796262 2 C py
80 3.278796 3 Cl s 178 -3.200154 10 H s
17 2.770064 1 C pz 158 -2.518889 8 H s
15 -2.004344 1 C px 138 -1.763279 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093485D-01
MO Center= -7.0D-01, -1.8D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.507054 1 C s 109 -6.953441 4 C s
43 -6.243514 2 C s 45 -5.704975 2 C py
44 4.423017 2 C px 80 3.598547 3 Cl s
15 3.032715 1 C px 111 -2.739702 4 C py
148 -2.188216 7 H s 112 2.018493 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127394D-01
MO Center= 4.4D-02, -5.0D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.382706 2 C s 109 -15.805019 4 C s
44 7.555766 2 C px 14 6.645682 1 C s
80 -5.654311 3 Cl s 111 -4.904318 4 C py
46 4.248153 2 C pz 158 2.571234 8 H s
17 -2.319604 1 C pz 15 2.250302 1 C px
Vector 37 Occ=0.000000D+00 E= 1.157245D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.942090 2 C s 80 -6.006135 3 Cl s
46 3.637901 2 C pz 15 -2.550818 1 C px
128 2.427097 5 H s 105 -2.387050 4 C s
109 -2.293792 4 C s 168 -2.270159 9 H s
82 2.235877 3 Cl py 14 -2.218467 1 C s
Vector 38 Occ=0.000000D+00 E= 1.204550D-01
MO Center= 5.3D-01, -4.4D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.841061 4 C s 43 9.572194 2 C s
44 4.499568 2 C px 111 -3.860934 4 C py
178 -2.554211 10 H s 158 2.318262 8 H s
16 2.294076 1 C py 80 -2.304168 3 Cl s
46 2.051214 2 C pz 14 1.925935 1 C s
Vector 39 Occ=0.000000D+00 E= 1.264850D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.077933 1 C s 43 -6.475284 2 C s
44 4.048790 2 C px 128 -4.022619 5 H s
178 3.963771 10 H s 158 -3.208636 8 H s
110 -2.563688 4 C px 111 -2.368925 4 C py
148 -2.140853 7 H s 46 2.059080 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310968D-01
MO Center= 2.9D-01, -1.5D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.765617 5 H s 138 4.771375 6 H s
15 -4.000090 1 C px 111 3.903694 4 C py
148 -3.566245 7 H s 44 -3.513725 2 C px
14 -3.378395 1 C s 110 -2.947426 4 C px
158 -2.950693 8 H s 16 2.185733 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413648D-01
MO Center= 6.7D-01, -9.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.521314 4 C s 43 -8.496727 2 C s
14 -7.865423 1 C s 44 -7.789487 2 C px
138 -6.086940 6 H s 178 6.100372 10 H s
46 5.499485 2 C pz 112 -4.702286 4 C pz
128 4.541944 5 H s 111 3.787126 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437804D-01
MO Center= -7.9D-01, -7.5D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.352781 1 C s 43 -28.481928 2 C s
15 7.964955 1 C px 44 6.631613 2 C px
138 -4.665955 6 H s 128 4.493996 5 H s
110 3.886204 4 C px 105 2.645749 4 C s
109 -1.635559 4 C s 158 -1.638250 8 H s
Vector 43 Occ=0.000000D+00 E= 1.491888D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.347608 4 C s 43 -10.590588 2 C s
168 6.476040 9 H s 110 -6.372401 4 C px
148 -6.199450 7 H s 46 -5.851843 2 C pz
16 5.206988 1 C py 138 4.962282 6 H s
128 -4.671029 5 H s 178 -3.454548 10 H s
Vector 44 Occ=0.000000D+00 E= 1.555402D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.879470 2 C s 109 -17.650907 4 C s
14 -13.150918 1 C s 158 -7.263866 8 H s
80 -6.696289 3 Cl s 17 5.223020 1 C pz
168 5.233416 9 H s 148 3.959016 7 H s
110 3.812083 4 C px 44 -3.608394 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662217D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.459116 2 C s 109 -17.190794 4 C s
14 -7.707734 1 C s 45 -5.773178 2 C py
46 5.291880 2 C pz 178 4.388065 10 H s
111 -4.157793 4 C py 80 -2.495787 3 Cl s
128 -2.271268 5 H s 158 2.133137 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840945D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.179564 2 C s 14 18.488668 1 C s
44 9.946933 2 C px 80 6.288465 3 Cl s
45 -4.930963 2 C py 15 4.848176 1 C px
128 -3.411476 5 H s 110 -3.345061 4 C px
112 3.280723 4 C pz 109 -2.838601 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938769D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.164348 2 C s 109 -21.086402 4 C s
14 -17.470297 1 C s 110 8.183321 4 C px
46 6.576884 2 C pz 45 -5.814772 2 C py
44 -5.273772 2 C px 138 -5.014873 6 H s
15 -4.499460 1 C px 111 -4.238518 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197439D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.768861 4 C s 80 -17.327823 3 Cl s
45 9.878430 2 C py 43 -6.825803 2 C s
46 4.499063 2 C pz 111 4.249568 4 C py
82 3.897702 3 Cl py 168 3.677735 9 H s
83 3.604639 3 Cl pz 64 3.235182 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.397174D-01
MO Center= 1.3D-01, -5.5D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.042358 2 C s 109 -12.547750 4 C s
44 7.761794 2 C px 80 -7.136179 3 Cl s
14 -6.731124 1 C s 111 -5.334367 4 C py
128 -4.758459 5 H s 112 4.367188 4 C pz
177 -3.653188 10 H s 110 -3.501418 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543610D-01
MO Center= -6.0D-01, -2.0D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.287955 2 C s 14 -21.902318 1 C s
109 -11.887356 4 C s 10 -7.752290 1 C s
39 7.118510 2 C s 178 -4.426509 10 H s
148 4.386937 7 H s 105 -3.493509 4 C s
147 3.362614 7 H s 157 2.878046 8 H s
Vector 51 Occ=0.000000D+00 E= 2.591635D-01
MO Center= 1.3D-01, -8.6D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.935663 4 C s 14 -11.002052 1 C s
110 -9.513300 4 C px 46 -7.586663 2 C pz
138 6.433285 6 H s 45 4.863630 2 C py
15 -4.558328 1 C px 178 -4.408108 10 H s
137 3.749530 6 H s 111 3.426245 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972532D-01
MO Center= -6.1D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.042341 2 C s 109 -19.105677 4 C s
80 -17.837150 3 Cl s 46 7.156721 2 C pz
14 5.405046 1 C s 157 -5.012650 8 H s
177 -4.934259 10 H s 111 -4.232867 4 C py
110 3.570470 4 C px 167 -3.478054 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565344D-01
MO Center= -3.9D-01, -6.9D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.575503 2 C s 10 -6.367316 1 C s
14 -5.142346 1 C s 105 3.945069 4 C s
44 -3.756295 2 C px 80 -3.671015 3 Cl s
109 -3.441555 4 C s 110 3.050752 4 C px
46 2.804414 2 C pz 6 2.253335 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658540D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.643532 2 C s 105 -6.286158 4 C s
80 -4.814920 3 Cl s 109 -4.015826 4 C s
46 3.329452 2 C pz 14 -2.231094 1 C s
82 2.238171 3 Cl py 101 2.210339 4 C s
45 -1.968753 2 C py 44 -1.870100 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883601D-01
MO Center= 1.7D-01, 7.2D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.061617 2 C s 46 4.240737 2 C pz
43 -4.050220 2 C s 14 3.950231 1 C s
178 3.721486 10 H s 64 -3.420306 3 Cl s
105 -2.984142 4 C s 110 2.715803 4 C px
138 -2.660967 6 H s 44 -2.635090 2 C px
Vector 56 Occ=0.000000D+00 E= 4.002143D-01
MO Center= -2.5D-01, -1.7D-01, -6.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.570685 2 C s 109 -14.235436 4 C s
110 4.888048 4 C px 128 3.815765 5 H s
46 3.072516 2 C pz 80 -2.994714 3 Cl s
158 -2.972681 8 H s 39 -2.911407 2 C s
17 2.874122 1 C pz 157 -2.878642 8 H s
Vector 57 Occ=0.000000D+00 E= 4.009331D-01
MO Center= -5.8D-01, -6.8D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.733344 4 C s 10 7.064263 1 C s
45 4.025661 2 C py 147 -3.549112 7 H s
111 3.198554 4 C py 43 -3.094061 2 C s
80 -3.102686 3 Cl s 128 3.007144 5 H s
137 -2.897042 6 H s 112 -2.803143 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177602D-01
MO Center= 3.6D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.653014 2 C s 14 9.561267 1 C s
109 6.894582 4 C s 39 5.464704 2 C s
10 -4.621361 1 C s 46 -3.550642 2 C pz
44 2.802621 2 C px 105 -2.616555 4 C s
178 -2.339069 10 H s 64 -2.015115 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.298914D-01
MO Center= -2.4D-01, 1.6D-01, -4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.709563 4 C s 14 -8.676866 1 C s
10 5.412500 1 C s 44 -4.741006 2 C px
43 -2.929341 2 C s 105 -2.810368 4 C s
45 2.346510 2 C py 15 -2.157570 1 C px
80 1.805985 3 Cl s 40 1.783474 2 C px
Vector 60 Occ=0.000000D+00 E= 4.410817D-01
MO Center= 6.5D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.838755 2 C s 105 -4.994348 4 C s
109 3.347906 4 C s 10 -2.213045 1 C s
46 -1.997278 2 C pz 35 -1.863770 2 C s
177 -1.863567 10 H s 178 -1.684911 10 H s
138 -1.492457 6 H s 101 1.374154 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460020D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.279808 2 C s 14 -12.774911 1 C s
109 -6.207521 4 C s 80 -4.175996 3 Cl s
44 -4.097820 2 C px 46 3.731086 2 C pz
105 -3.083727 4 C s 15 -2.779967 1 C px
39 -2.761980 2 C s 178 1.975392 10 H s
Vector 62 Occ=0.000000D+00 E= 4.580026D-01
MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.717980 2 C s 14 -4.957090 1 C s
80 -4.190496 3 Cl s 109 -4.095447 4 C s
10 -3.766077 1 C s 128 -2.316951 5 H s
111 -2.186425 4 C py 177 -2.160865 10 H s
178 -2.086120 10 H s 17 1.995980 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619310D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.074397 2 C s 46 -5.311561 2 C pz
109 5.025517 4 C s 14 -4.728454 1 C s
43 -4.262262 2 C s 45 3.339151 2 C py
178 -3.056463 10 H s 138 2.550773 6 H s
110 -2.466940 4 C px 64 2.317788 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900560D-01
MO Center= -8.2D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.398056 2 C s 80 -5.112398 3 Cl s
105 -4.195397 4 C s 46 3.996923 2 C pz
110 3.928695 4 C px 138 -3.710368 6 H s
16 -2.920493 1 C py 178 2.620618 10 H s
148 1.878604 7 H s 39 1.773735 2 C s
Vector 65 Occ=0.000000D+00 E= 4.992269D-01
MO Center= -4.6D-01, -9.9D-01, -7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.100635 1 C s 39 -10.921743 2 C s
6 -3.252250 1 C s 167 -2.971083 9 H s
35 2.901394 2 C s 177 2.644130 10 H s
127 -2.172427 5 H s 46 1.975922 2 C pz
105 1.973635 4 C s 27 -1.781532 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.096203D-01
MO Center= 3.6D-02, -7.8D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.598675 4 C s 39 4.404779 2 C s
80 -3.616609 3 Cl s 101 -3.059569 4 C s
109 -2.940949 4 C s 14 2.584813 1 C s
64 2.157348 3 Cl s 128 1.875922 5 H s
122 -1.786909 4 C dyy 137 -1.743547 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189902D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.785906 2 C s 14 -8.068443 1 C s
39 -6.678669 2 C s 80 -2.902405 3 Cl s
13 2.799253 1 C pz 44 -2.696775 2 C px
158 2.549965 8 H s 167 2.504359 9 H s
110 2.151375 4 C px 147 2.044078 7 H s
Vector 68 Occ=0.000000D+00 E= 5.268136D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.869221 1 C s 43 -5.828193 2 C s
39 -4.098806 2 C s 148 3.110186 7 H s
147 -2.716662 7 H s 177 2.410700 10 H s
105 2.331922 4 C s 12 2.303593 1 C py
6 -2.227915 1 C s 15 1.583214 1 C px
Vector 69 Occ=0.000000D+00 E= 5.307972D-01
MO Center= 4.1D-01, -9.4D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.826670 1 C s 109 -4.750858 4 C s
105 4.299457 4 C s 10 -3.950114 1 C s
39 3.005333 2 C s 137 -3.016994 6 H s
40 -2.921305 2 C px 44 2.542364 2 C px
11 -2.324307 1 C px 15 2.113235 1 C px
Vector 70 Occ=0.000000D+00 E= 5.424321D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.574642 4 C s 80 -4.707749 3 Cl s
109 2.809377 4 C s 64 2.712750 3 Cl s
39 -2.603721 2 C s 127 -2.555452 5 H s
12 2.103895 1 C py 41 1.983250 2 C py
44 1.715675 2 C px 43 1.635039 2 C s
Vector 71 Occ=0.000000D+00 E= 5.486396D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.139712 2 C s 39 7.941322 2 C s
80 -7.062080 3 Cl s 109 -4.662548 4 C s
105 -3.717283 4 C s 11 -3.545426 1 C px
44 3.267602 2 C px 177 -3.270447 10 H s
128 -2.678770 5 H s 111 -2.575580 4 C py
Vector 72 Occ=0.000000D+00 E= 5.570576D-01
MO Center= -1.8D-01, -8.0D-01, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.697788 2 C s 109 -9.848928 4 C s
14 -9.767530 1 C s 64 -4.758986 3 Cl s
10 -3.413102 1 C s 15 -2.689164 1 C px
45 -2.267795 2 C py 105 -2.088027 4 C s
107 -2.077719 4 C py 44 -1.995880 2 C px
Vector 73 Occ=0.000000D+00 E= 5.651165D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.460971 2 C s 14 -17.297301 1 C s
39 8.816800 2 C s 109 -8.508928 4 C s
10 -5.436151 1 C s 177 -5.265225 10 H s
105 -3.691728 4 C s 64 -3.412809 3 Cl s
15 -2.980713 1 C px 178 -2.635996 10 H s
Vector 74 Occ=0.000000D+00 E= 5.925533D-01
MO Center= 2.5D-01, -1.2D+00, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.076414 1 C s 44 5.590803 2 C px
39 4.751909 2 C s 110 -4.248728 4 C px
137 3.953050 6 H s 127 -3.827372 5 H s
46 -3.789389 2 C pz 177 -3.559097 10 H s
109 -3.103525 4 C s 112 2.943133 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.929377D-01
MO Center= -4.5D-01, -3.8D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.247333 2 C s 109 -16.729949 4 C s
10 7.239847 1 C s 64 -6.590030 3 Cl s
157 -4.717096 8 H s 110 4.213461 4 C px
45 -3.979559 2 C py 46 3.386945 2 C pz
167 -3.336530 9 H s 14 3.279923 1 C s
Vector 76 Occ=0.000000D+00 E= 6.219381D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.660464 2 C s 80 -12.649054 3 Cl s
105 -8.745170 4 C s 39 6.297316 2 C s
10 5.306299 1 C s 46 4.394888 2 C pz
45 4.283720 2 C py 157 -3.832634 8 H s
107 -3.647297 4 C py 41 -3.398254 2 C py
Vector 77 Occ=0.000000D+00 E= 6.579834D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.346217 2 C s 109 -15.364890 4 C s
39 -11.791090 2 C s 105 9.524234 4 C s
10 -5.304752 1 C s 80 -4.794543 3 Cl s
14 4.711441 1 C s 46 3.803408 2 C pz
111 -3.806178 4 C py 40 -3.735267 2 C px
Vector 78 Occ=0.000000D+00 E= 6.689047D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.835413 2 C s 39 -14.212709 2 C s
10 10.195552 1 C s 109 -9.830284 4 C s
14 -9.752715 1 C s 40 3.851759 2 C px
35 3.687877 2 C s 105 3.155885 4 C s
44 -3.109440 2 C px 11 2.727708 1 C px
Vector 79 Occ=0.000000D+00 E= 7.123190D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.477857 2 C s 39 -12.653211 2 C s
14 -11.042729 1 C s 10 7.507506 1 C s
105 4.456195 4 C s 109 -4.359917 4 C s
35 3.501837 2 C s 11 2.560426 1 C px
15 -2.481747 1 C px 40 2.105114 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332553D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.201499 2 C s 14 5.092912 1 C s
105 -3.889287 4 C s 43 -3.690716 2 C s
109 3.682154 4 C s 10 -2.371466 1 C s
106 -2.012981 4 C px 80 -1.935516 3 Cl s
147 -1.692233 7 H s 136 1.681928 6 H s
Vector 81 Occ=0.000000D+00 E= 7.686456D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.791631 1 C s 14 -4.469633 1 C s
39 -2.739224 2 C s 105 -2.044996 4 C s
80 1.810790 3 Cl s 6 -1.657392 1 C s
109 1.567876 4 C s 46 -1.313159 2 C pz
11 1.222637 1 C px 110 -1.168083 4 C px
Vector 82 Occ=0.000000D+00 E= 7.728623D-01
MO Center= 1.9D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.718785 2 C s 39 -11.402730 2 C s
64 8.730357 3 Cl s 80 -6.399558 3 Cl s
10 4.779240 1 C s 14 -4.233412 1 C s
63 -3.269810 3 Cl s 35 3.088273 2 C s
90 -1.959805 3 Cl dxx 58 1.846354 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.299290D-01
MO Center= -6.8D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.238151 2 C s 80 -2.435022 3 Cl s
44 1.567505 2 C px 106 1.411518 4 C px
109 -1.403156 4 C s 40 -1.357152 2 C px
136 -1.298473 6 H s 128 -1.239607 5 H s
42 -1.177651 2 C pz 110 -1.071523 4 C px
Vector 84 Occ=0.000000D+00 E= 8.750682D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.005633 4 C px 40 -2.019629 2 C px
136 -1.687394 6 H s 44 1.559853 2 C px
110 -1.469209 4 C px 108 -1.429755 4 C pz
14 1.399347 1 C s 138 1.364729 6 H s
128 -1.223577 5 H s 126 1.180770 5 H s
Vector 85 Occ=0.000000D+00 E= 9.044416D-01
MO Center= 1.9D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.574627 2 C s 109 -6.665382 4 C s
10 -4.631789 1 C s 64 3.401217 3 Cl s
105 3.383172 4 C s 39 -3.118982 2 C s
80 -2.692111 3 Cl s 42 -2.496359 2 C pz
40 -1.773584 2 C px 46 1.708989 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.356985D-01
MO Center= -4.8D-01, -3.4D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.625102 2 C s 42 4.609427 2 C pz
40 -3.678385 2 C px 105 -3.042456 4 C s
41 -2.856102 2 C py 106 2.565468 4 C px
177 2.486679 10 H s 176 2.341351 10 H s
10 -2.104997 1 C s 11 -2.085538 1 C px
Vector 87 Occ=0.000000D+00 E= 9.496346D-01
MO Center= -4.8D-01, -7.2D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.993883 2 C s 105 -4.704482 4 C s
43 -4.564075 2 C s 41 -2.748922 2 C py
14 2.678605 1 C s 109 2.554893 4 C s
10 -2.375396 1 C s 46 -2.321283 2 C pz
110 -2.170654 4 C px 64 1.866662 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.788024D-01
MO Center= -4.3D-03, -5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.458517 3 Cl s 39 5.080855 2 C s
14 3.153879 1 C s 35 -2.070313 2 C s
63 1.892097 3 Cl s 43 -1.733698 2 C s
41 1.531928 2 C py 58 -1.530210 2 C dzz
177 -1.534877 10 H s 105 1.392220 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005698D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.712622 2 C s 105 -3.665664 4 C s
39 3.465942 2 C s 109 -2.711802 4 C s
12 -2.312351 1 C py 80 -1.637296 3 Cl s
146 1.613691 7 H s 64 -1.548076 3 Cl s
101 1.412357 4 C s 16 1.289840 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025672D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.407696 1 C s 64 2.113753 3 Cl s
109 -2.042576 4 C s 10 -1.772019 1 C s
43 -1.780348 2 C s 41 1.482120 2 C py
12 -1.353220 1 C py 128 1.307065 5 H s
40 -1.284794 2 C px 105 1.169381 4 C s
Vector 91 Occ=0.000000D+00 E= 1.086147D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.095294 2 C s 13 -4.003014 1 C pz
42 3.695917 2 C pz 10 -3.663242 1 C s
39 3.235382 2 C s 14 -2.768566 1 C s
64 -2.076383 3 Cl s 166 -1.913909 9 H s
6 1.770596 1 C s 17 1.700422 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103463D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.703806 2 C s 43 6.643680 2 C s
14 -4.769401 1 C s 105 -4.331892 4 C s
41 -3.343252 2 C py 64 -3.200064 3 Cl s
44 -2.604007 2 C px 40 2.338683 2 C px
12 2.031782 1 C py 10 -1.894676 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117084D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.428963 2 C s 109 -4.522083 4 C s
41 3.831733 2 C py 64 -3.746298 3 Cl s
10 -3.566594 1 C s 46 2.948669 2 C pz
45 -2.365025 2 C py 12 -2.222932 1 C py
13 1.911681 1 C pz 80 -1.839688 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138599D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.829124 2 C s 39 -4.416944 2 C s
14 -3.907348 1 C s 109 -3.354961 4 C s
42 -2.740116 2 C pz 41 2.498852 2 C py
35 1.951080 2 C s 12 -1.721624 1 C py
176 -1.502513 10 H s 64 1.423098 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159688D+00
MO Center= -5.9D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.834979 2 C s 10 4.750571 1 C s
105 -2.870666 4 C s 46 2.787552 2 C pz
101 2.786597 4 C s 6 -2.059214 1 C s
178 1.958175 10 H s 119 1.844916 4 C dxx
27 -1.808564 1 C dyy 177 1.754243 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192682D+00
MO Center= -3.1D-01, -8.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.515962 2 C s 105 -10.359041 4 C s
39 8.269852 2 C s 10 -5.418407 1 C s
109 -5.210959 4 C s 14 -4.562008 1 C s
107 -3.615642 4 C py 101 3.524495 4 C s
80 -3.101112 3 Cl s 124 2.606447 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203185D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.450952 1 C s 105 -5.410274 4 C s
43 3.250714 2 C s 11 3.039131 1 C px
6 -2.745384 1 C s 40 2.739881 2 C px
29 -2.644404 1 C dzz 101 1.816527 4 C s
157 -1.824188 8 H s 27 -1.796282 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.231266D+00
MO Center= -1.3D-01, -6.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.436363 1 C s 43 -4.441590 2 C s
40 4.036961 2 C px 109 3.833147 4 C s
105 -3.786991 4 C s 11 2.958694 1 C px
39 2.474208 2 C s 107 -2.250251 4 C py
110 -1.874718 4 C px 53 -1.802774 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260880D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.841003 4 C s 10 -3.667477 1 C s
41 3.462792 2 C py 107 3.303859 4 C py
109 -3.126927 4 C s 14 2.891380 1 C s
39 -2.624847 2 C s 80 2.552476 3 Cl s
43 -2.414935 2 C s 106 -2.348650 4 C px
Vector 100 Occ=0.000000D+00 E= 1.264860D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.990331 2 C s 109 -5.547783 4 C s
39 -5.199882 2 C s 105 2.921392 4 C s
14 -2.894315 1 C s 10 -2.469040 1 C s
58 2.473345 2 C dzz 35 2.409252 2 C s
11 -1.748391 1 C px 41 1.703030 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306600D+00
MO Center= -6.8D-01, -3.5D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.090166 1 C s 39 -4.032445 2 C s
40 -2.886156 2 C px 10 -2.408220 1 C s
119 2.232489 4 C dxx 136 -2.191419 6 H s
101 1.927935 4 C s 11 1.634882 1 C px
122 1.497701 4 C dyy 107 1.324791 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327303D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.977896 2 C s 10 2.825050 1 C s
39 2.743368 2 C s 109 2.669158 4 C s
6 -2.138047 1 C s 24 -1.880301 1 C dxx
40 -1.755355 2 C px 58 -1.502800 2 C dzz
64 -1.450281 3 Cl s 29 -1.417185 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355936D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.457461 2 C s 39 -3.920972 2 C s
146 -3.120507 7 H s 101 2.919120 4 C s
119 2.775652 4 C dxx 41 2.671065 2 C py
177 -2.423195 10 H s 42 -2.218240 2 C pz
27 2.173160 1 C dyy 122 2.177475 4 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373664D+00
MO Center= -3.7D-01, -8.1D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.355716 2 C s 39 -6.864271 2 C s
14 -5.273131 1 C s 109 -4.798515 4 C s
40 3.782004 2 C px 35 3.084361 2 C s
80 -3.080725 3 Cl s 56 2.787659 2 C dyy
6 2.772712 1 C s 29 2.576158 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.391036D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.678386 2 C s 39 7.476575 2 C s
109 -6.199625 4 C s 177 -3.797960 10 H s
40 -2.541469 2 C px 14 -2.500183 1 C s
80 -2.502066 3 Cl s 10 -1.987282 1 C s
28 -1.793924 1 C dyz 24 -1.638473 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401182D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.816758 2 C s 43 -5.093417 2 C s
10 -4.536757 1 C s 109 4.558517 4 C s
137 -2.806849 6 H s 35 -2.670211 2 C s
105 -2.585810 4 C s 106 2.244150 4 C px
56 -2.154441 2 C dyy 53 -1.846528 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416793D+00
MO Center= -6.6D-01, -9.7D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.451426 4 C s 105 4.257250 4 C s
156 2.903239 8 H s 126 2.856181 5 H s
101 -2.707074 4 C s 122 -2.563535 4 C dyy
166 -2.520547 9 H s 13 -2.493785 1 C pz
28 2.252878 1 C dyz 176 -2.210715 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432578D+00
MO Center= -1.9D-01, -8.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.858387 2 C s 10 -7.597943 1 C s
109 -4.807053 4 C s 6 3.528356 1 C s
29 3.333925 1 C dzz 105 3.290979 4 C s
80 -3.251877 3 Cl s 166 -3.207695 9 H s
27 2.571133 1 C dyy 24 2.381777 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452911D+00
MO Center= -5.3D-01, -9.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.870698 1 C s 6 -5.407225 1 C s
43 4.802912 2 C s 29 -4.312372 1 C dzz
39 -4.097666 2 C s 105 4.037177 4 C s
156 3.413333 8 H s 27 -3.359717 1 C dyy
24 -3.202428 1 C dxx 14 -3.130384 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497697D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.996260 2 C s 43 -9.046690 2 C s
109 8.543546 4 C s 105 -8.267563 4 C s
10 -8.176064 1 C s 14 -3.872385 1 C s
157 3.479642 8 H s 35 -3.144351 2 C s
53 -3.060872 2 C dxx 46 -2.846160 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515887D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.930044 2 C s 10 -5.086650 1 C s
26 -3.211887 1 C dxz 105 3.134050 4 C s
43 -2.673831 2 C s 55 -2.635641 2 C dxz
56 -2.569013 2 C dyy 166 1.915660 9 H s
58 -1.824316 2 C dzz 35 -1.794203 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534474D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.194047 2 C s 105 -10.473704 4 C s
14 3.632940 1 C s 43 2.965837 2 C s
10 2.884391 1 C s 54 -2.823164 2 C dxy
80 -2.814948 3 Cl s 41 -2.707136 2 C py
157 -2.667351 8 H s 11 -2.500293 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549738D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.177252 2 C s 43 -13.443381 2 C s
14 9.895889 1 C s 10 -7.555080 1 C s
35 -5.932886 2 C s 176 4.764353 10 H s
58 -4.689069 2 C dzz 6 4.478003 1 C s
56 -3.786652 2 C dyy 53 -3.350322 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.648018D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.202665 2 C s 136 5.250566 6 H s
109 -5.154385 4 C s 119 -4.568571 4 C dxx
176 -4.217210 10 H s 64 -3.876014 3 Cl s
57 -3.387879 2 C dyz 101 -3.138131 4 C s
10 -2.864905 1 C s 27 2.742496 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690705D+00
MO Center= -1.8D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.613853 1 C s 126 -4.646683 5 H s
80 -3.884324 3 Cl s 64 3.800829 3 Cl s
53 -3.466076 2 C dxx 101 3.468677 4 C s
54 3.413677 2 C dxy 6 3.378964 1 C s
123 -3.386917 4 C dyz 25 2.464695 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762465D+00
MO Center= 4.0D-01, 5.9D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.060720 3 Cl s 39 -6.436569 2 C s
80 -5.532491 3 Cl s 95 -4.634861 3 Cl dzz
90 -4.597080 3 Cl dxx 93 -4.612964 3 Cl dyy
35 3.156065 2 C s 53 2.864760 2 C dxx
109 2.795537 4 C s 58 2.541271 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247772D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.223204 4 C s 43 -1.599194 2 C s
14 -1.515934 1 C s 74 -1.440889 3 Cl px
75 1.372804 3 Cl py 71 1.284710 3 Cl px
72 -1.226375 3 Cl py 78 -0.904249 3 Cl py
77 0.875299 3 Cl px 76 -0.773347 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260214D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513622 2 C s 39 -2.566948 2 C s
76 1.522375 3 Cl pz 14 -1.406142 1 C s
74 -1.406993 3 Cl px 73 -1.360028 3 Cl pz
71 1.242325 3 Cl px 80 -1.166216 3 Cl s
109 -1.018360 4 C s 10 0.989316 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333001D+00
MO Center= 4.9D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.705208 2 C s 39 3.190107 2 C s
14 -2.116675 1 C s 105 -2.109257 4 C s
10 -1.983736 1 C s 109 -1.765246 4 C s
85 1.170126 3 Cl dxy 6 0.858033 1 C s
46 0.776895 2 C pz 86 -0.761889 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.354107D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.185184 4 C s 43 2.127123 2 C s
10 1.859445 1 C s 109 -1.637348 4 C s
14 1.350686 1 C s 80 -1.145617 3 Cl s
40 1.019694 2 C px 46 0.984876 2 C pz
107 -0.963150 4 C py 41 -0.885060 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369229D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.845463 3 Cl s 75 1.593592 3 Cl py
42 1.529181 2 C pz 109 -1.536096 4 C s
76 1.269467 3 Cl pz 39 1.238903 2 C s
72 -1.191913 3 Cl py 45 -1.116253 2 C py
73 -0.929697 3 Cl pz 46 -0.828302 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431575D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.978497 2 C s 40 -1.518276 2 C px
10 -1.210644 1 C s 101 1.212675 4 C s
126 -1.094742 5 H s 86 1.075688 3 Cl dxz
136 -1.072756 6 H s 156 1.069379 8 H s
43 0.975606 2 C s 109 -0.953778 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467253D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.005509 2 C s 14 2.840749 1 C s
39 2.720076 2 C s 109 1.537907 4 C s
41 -1.242001 2 C py 46 1.171257 2 C pz
177 1.028474 10 H s 105 -0.998766 4 C s
42 0.932480 2 C pz 178 0.933000 10 H s
Vector 124 Occ=0.000000D+00 E= 2.579036D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.316519 2 C s 109 -3.307855 4 C s
146 -2.679741 7 H s 176 2.364553 10 H s
156 2.340096 8 H s 13 -1.846283 1 C pz
42 1.757483 2 C pz 39 -1.672658 2 C s
14 -1.661950 1 C s 136 -1.330124 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602336D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.467747 3 Cl s 39 -3.877891 2 C s
43 -3.593249 2 C s 90 -1.765947 3 Cl dxx
63 -1.731096 3 Cl s 94 1.516966 3 Cl dyz
41 -1.331729 2 C py 88 -1.275695 3 Cl dyz
14 1.227163 1 C s 109 1.164148 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669160D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.451424 9 H s 109 -2.993096 4 C s
64 -2.847195 3 Cl s 136 -2.597114 6 H s
14 2.567174 1 C s 13 1.362949 1 C pz
80 1.331052 3 Cl s 45 -1.309850 2 C py
44 1.238903 2 C px 41 1.185050 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694882D+00
MO Center= 1.8D-01, -1.3D+00, 7.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.779768 5 H s 109 3.476990 4 C s
136 1.755576 6 H s 64 1.624070 3 Cl s
101 -1.521640 4 C s 128 -1.431721 5 H s
125 -1.187909 5 H s 108 -1.081092 4 C pz
80 -1.059818 3 Cl s 119 -1.052363 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743807D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.981407 1 C s 10 -2.311042 1 C s
43 -2.184187 2 C s 146 2.112411 7 H s
156 1.398212 8 H s 39 1.351168 2 C s
136 -1.209671 6 H s 12 -0.966905 1 C py
44 0.794186 2 C px 104 0.772637 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779608D+00
MO Center= 2.5D-01, -9.3D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.564342 6 H s 176 2.484741 10 H s
43 2.443572 2 C s 126 -1.982555 5 H s
146 -1.874474 7 H s 106 -1.856221 4 C px
166 1.833047 9 H s 12 1.664175 1 C py
110 1.557318 4 C px 138 -1.222970 6 H s
Vector 130 Occ=0.000000D+00 E= 2.852092D+00
MO Center= -1.1D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.766059 10 H s 42 2.332565 2 C pz
14 2.124546 1 C s 106 1.752239 4 C px
40 -1.711504 2 C px 41 -1.695544 2 C py
136 -1.674477 6 H s 146 1.608470 7 H s
178 -1.607768 10 H s 46 -1.571352 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873262D+00
MO Center= -3.2D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.330709 2 C s 14 5.238177 1 C s
136 2.861816 6 H s 166 2.661004 9 H s
101 -2.488166 4 C s 126 2.489151 5 H s
156 2.402035 8 H s 109 2.275734 4 C s
122 -1.761411 4 C dyy 6 -1.719994 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943259D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.864336 8 H s 10 -2.575980 1 C s
43 -1.902943 2 C s 126 -1.886742 5 H s
166 1.789963 9 H s 14 1.601011 1 C s
105 1.318033 4 C s 6 -1.069141 1 C s
123 -1.046716 4 C dyz 146 0.963128 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029730D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.708355 7 H s 43 -2.416806 2 C s
136 1.689661 6 H s 109 1.674574 4 C s
12 -1.302555 1 C py 10 -1.278748 1 C s
105 -1.087103 4 C s 25 0.857461 1 C dxy
120 0.794907 4 C dxy 39 -0.767120 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085320D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.625298 2 C s 166 -2.134297 9 H s
28 1.332038 1 C dyz 156 1.215836 8 H s
13 -1.195465 1 C pz 176 1.074638 10 H s
26 1.053179 1 C dxz 80 -0.901546 3 Cl s
22 -0.851569 1 C dyz 17 0.837004 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141994D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.882231 2 C s 109 -1.332228 4 C s
156 1.293500 8 H s 14 -1.103252 1 C s
39 -1.103457 2 C s 126 0.961268 5 H s
26 0.846089 1 C dxz 20 -0.752163 1 C dxz
41 0.703329 2 C py 146 -0.704813 7 H s
Vector 136 Occ=0.000000D+00 E= 3.210895D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821662 2 C s 126 2.014351 5 H s
123 1.490577 4 C dyz 105 -1.339139 4 C s
156 1.244867 8 H s 39 -1.208745 2 C s
146 1.178720 7 H s 6 -1.090328 1 C s
117 -1.042296 4 C dyz 121 0.960917 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240830D+00
MO Center= 1.8D-01, -5.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.059258 2 C s 43 -2.827133 2 C s
35 -2.398555 2 C s 64 -1.902544 3 Cl s
53 -1.738773 2 C dxx 41 1.570901 2 C py
57 1.544237 2 C dyz 42 1.526086 2 C pz
109 1.528796 4 C s 101 1.489273 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253223D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.780303 1 C s 43 -2.294286 2 C s
40 1.758621 2 C px 120 -1.626607 4 C dxy
146 -1.534496 7 H s 109 1.382353 4 C s
106 -1.242556 4 C px 114 1.128274 4 C dxy
176 -1.010802 10 H s 166 -0.976431 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317508D+00
MO Center= -2.2D-01, -8.4D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.295782 2 C s 126 2.566818 5 H s
105 -1.606351 4 C s 42 1.525189 2 C pz
10 -1.380958 1 C s 166 -1.296274 9 H s
156 -1.277473 8 H s 43 1.267639 2 C s
136 1.268557 6 H s 11 -1.216423 1 C px
Vector 140 Occ=0.000000D+00 E= 3.322721D+00
MO Center= -3.6D-01, -8.6D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.903500 1 C s 105 -3.577465 4 C s
109 2.766890 4 C s 11 2.722135 1 C px
40 2.486954 2 C px 43 -2.123681 2 C s
6 -1.765237 1 C s 101 1.769106 4 C s
29 -1.523877 1 C dzz 39 -1.506477 2 C s
Vector 141 Occ=0.000000D+00 E= 3.391790D+00
MO Center= 1.1D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.561709 8 H s 13 1.466077 1 C pz
105 1.411430 4 C s 42 -1.242044 2 C pz
9 1.080396 1 C pz 10 -1.052129 1 C s
6 1.003857 1 C s 146 -0.918829 7 H s
104 -0.901610 4 C pz 80 -0.857435 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404824D+00
MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.858919 2 C s 109 -2.636283 4 C s
176 -2.198879 10 H s 42 -1.862771 2 C pz
136 -1.746136 6 H s 41 1.671122 2 C py
35 1.547966 2 C s 53 1.550503 2 C dxx
11 -1.529670 1 C px 10 -1.495088 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414679D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.111275 2 C s 10 -2.646172 1 C s
40 -2.652226 2 C px 11 -2.028236 1 C px
105 -1.996478 4 C s 14 1.700860 1 C s
101 1.677419 4 C s 126 -1.441494 5 H s
24 -1.338925 1 C dxx 53 1.185495 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434778D+00
MO Center= -7.0D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.741287 2 C s 156 2.432553 8 H s
10 2.168972 1 C s 9 -2.157659 1 C pz
39 -1.801806 2 C s 57 1.715856 2 C dyz
11 1.515419 1 C px 40 1.367512 2 C px
166 -1.314190 9 H s 13 -1.300416 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452676D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.157120 2 C py 109 -1.833834 4 C s
43 1.516012 2 C s 12 -1.481944 1 C py
105 1.452489 4 C s 25 -1.433126 1 C dxy
26 -1.418540 1 C dxz 136 -1.155641 6 H s
19 1.050584 1 C dxy 39 -1.040058 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477216D+00
MO Center= -3.8D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.195780 2 C s 109 3.679978 4 C s
43 -3.486679 2 C s 105 -3.014068 4 C s
176 2.892223 10 H s 42 2.369762 2 C pz
41 -2.109460 2 C py 58 -1.837678 2 C dzz
106 1.663550 4 C px 38 1.646359 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542852D+00
MO Center= -3.5D-01, -4.2D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.206226 2 C dxy 25 1.919793 1 C dxy
156 -1.782795 8 H s 105 1.733453 4 C s
146 1.739156 7 H s 39 -1.586088 2 C s
55 -1.571259 2 C dxz 8 -1.417933 1 C py
107 1.412747 4 C py 109 -1.250252 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553132D+00
MO Center= -2.6D-01, -4.2D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.332712 2 C s 14 -2.852526 1 C s
176 -2.842809 10 H s 6 2.779840 1 C s
40 2.480373 2 C px 105 -2.391308 4 C s
166 -2.289616 9 H s 156 -2.275155 8 H s
56 2.025190 2 C dyy 29 1.913519 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.569158D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.449586 2 C s 105 -2.834539 4 C s
39 2.728288 2 C s 166 2.656476 9 H s
28 -2.467931 1 C dyz 57 2.398202 2 C dyz
9 2.252466 1 C pz 176 2.164050 10 H s
156 -2.071029 8 H s 13 2.051351 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585309D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.913476 7 H s 166 -2.419403 9 H s
8 -2.346813 1 C py 55 2.257359 2 C dxz
12 -1.749260 1 C py 28 1.739509 1 C dyz
126 -1.710421 5 H s 39 1.342252 2 C s
25 1.284847 1 C dxy 26 1.179667 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615772D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.968242 2 C s 14 -3.566112 1 C s
136 -2.644719 6 H s 101 2.623500 4 C s
109 -2.573055 4 C s 119 2.311094 4 C dxx
176 -2.236396 10 H s 58 1.900257 2 C dzz
126 -1.892350 5 H s 54 1.808522 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694327D+00
MO Center= -6.8D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.092535 2 C dxy 120 1.994226 4 C dxy
136 1.887036 6 H s 102 -1.817471 4 C px
123 -1.682787 4 C dyz 146 -1.666322 7 H s
126 -1.647948 5 H s 119 -1.388388 4 C dxx
122 1.047154 4 C dyy 176 -0.965664 10 H s
Vector 153 Occ=0.000000D+00 E= 3.743005D+00
MO Center= -1.1D+00, -7.2D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.775034 2 C s 136 1.757856 6 H s
102 -1.594586 4 C px 120 1.393307 4 C dxy
123 -1.268254 4 C dyz 109 1.251155 4 C s
119 -1.100644 4 C dxx 146 -1.011293 7 H s
126 -0.986423 5 H s 105 -0.838045 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847173D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.394292 2 C s 25 -0.832946 1 C dxy
39 0.755475 2 C s 176 -0.719955 10 H s
109 -0.689450 4 C s 136 0.614536 6 H s
102 -0.609293 4 C px 129 0.569353 5 H px
132 -0.542908 5 H px 106 0.539228 4 C px
Vector 155 Occ=0.000000D+00 E= 3.876454D+00
MO Center= -7.5D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.510010 1 C s 109 -1.530411 4 C s
39 -1.373948 2 C s 105 1.316415 4 C s
11 -1.248487 1 C px 57 1.223406 2 C dyz
136 -1.148585 6 H s 157 -1.143386 8 H s
110 1.096499 4 C px 46 1.062932 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.894329D+00
MO Center= 6.1D-01, -1.8D+00, 4.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595875 2 C s 39 1.375591 2 C s
109 -1.286795 4 C s 80 -1.141658 3 Cl s
10 -1.061933 1 C s 64 -0.828930 3 Cl s
141 0.731427 6 H pz 11 -0.692134 1 C px
144 -0.655546 6 H pz 131 0.639750 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901801D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.279778 2 C s 14 -1.507862 1 C s
39 -1.084507 2 C s 44 -0.930591 2 C px
121 -0.851258 4 C dxz 80 -0.744764 3 Cl s
141 -0.725108 6 H pz 46 0.652588 2 C pz
144 0.638294 6 H pz 115 0.602111 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941193D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.063291 6 H s 42 1.005264 2 C pz
109 -0.992517 4 C s 46 0.866869 2 C pz
176 0.832650 10 H s 177 0.814908 10 H s
64 -0.800202 3 Cl s 119 -0.798249 4 C dxx
40 -0.788833 2 C px 43 0.744380 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961522D+00
MO Center= -9.4D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.311382 1 C s 43 -1.955835 2 C s
11 -1.121059 1 C px 39 -1.107888 2 C s
126 -1.066519 5 H s 44 0.964084 2 C px
64 0.939347 3 Cl s 105 0.939958 4 C s
6 0.915944 1 C s 147 -0.898169 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005887D+00
MO Center= -3.5D-01, 8.4D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921053 2 C s 41 1.270528 2 C py
40 1.249206 2 C px 14 -1.185208 1 C s
166 0.833291 9 H s 64 -0.703082 3 Cl s
10 0.698942 1 C s 119 0.683095 4 C dxx
136 -0.666651 6 H s 120 -0.660577 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013092D+00
MO Center= -4.4D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.639899 2 C s 105 -1.818774 4 C s
43 -1.628713 2 C s 14 1.280287 1 C s
107 -1.064769 4 C py 101 0.892189 4 C s
35 -0.878199 2 C s 13 0.835268 1 C pz
109 0.783278 4 C s 122 0.716574 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044899D+00
MO Center= -1.1D+00, -3.8D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.862560 4 C s 39 -1.508970 2 C s
42 -0.983253 2 C pz 12 0.947633 1 C py
107 0.844649 4 C py 28 0.822127 1 C dyz
106 -0.790436 4 C px 54 -0.713250 2 C dxy
160 0.687385 8 H py 163 -0.687483 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054230D+00
MO Center= -4.2D-01, -6.8D-02, -9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.152705 4 C s 41 1.835671 2 C py
10 -1.495447 1 C s 40 -1.187098 2 C px
43 -1.031942 2 C s 182 0.845679 10 H px
39 -0.825946 2 C s 107 0.828571 4 C py
179 -0.769948 10 H px 42 -0.700841 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.085665D+00
MO Center= -5.8D-01, -1.2D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.023059 2 C s 105 -2.386312 4 C s
10 -1.576049 1 C s 107 -1.436824 4 C py
12 1.147824 1 C py 106 1.045070 4 C px
35 -0.899075 2 C s 41 -0.885462 2 C py
40 -0.669335 2 C px 101 0.669903 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185658D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.285117 2 C s 105 -2.287654 4 C s
10 -1.945169 1 C s 11 -1.447606 1 C px
126 1.153468 5 H s 40 1.143190 2 C px
121 1.101097 4 C dxz 103 0.836850 4 C py
55 -0.779218 2 C dxz 172 0.699249 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213805D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.529725 2 C s 39 2.729879 2 C s
64 -2.424085 3 Cl s 105 -2.247149 4 C s
136 2.226581 6 H s 109 -2.141327 4 C s
119 -1.450785 4 C dxx 14 1.314821 1 C s
126 1.307276 5 H s 121 1.231923 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494813D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.085879 2 C s 80 -2.549656 3 Cl s
14 2.342942 1 C s 109 -1.895162 4 C s
177 -1.279454 10 H s 126 -1.118243 5 H s
105 1.102605 4 C s 6 1.080500 1 C s
136 -1.074149 6 H s 46 0.912183 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507066D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.269195 3 Cl s 63 6.718557 3 Cl s
90 -4.355329 3 Cl dxx 93 -4.306175 3 Cl dyy
95 -4.285671 3 Cl dzz 62 -3.729187 3 Cl s
109 3.577092 4 C s 84 -3.174542 3 Cl dxx
87 -3.175909 3 Cl dyy 89 -3.184822 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753368D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.328748 2 C s 36 -1.502677 2 C px
7 -1.263629 1 C px 64 1.208846 3 Cl s
80 -1.205329 3 Cl s 40 -1.066649 2 C px
103 0.977669 4 C py 6 -0.937029 1 C s
14 -0.923702 1 C s 24 -0.905999 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892888D+00
MO Center= 2.2D-01, -1.2D+00, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.781873 2 C s 14 -1.699592 1 C s
109 -1.255663 4 C s 103 -1.089463 4 C py
127 0.947911 5 H s 37 -0.927799 2 C py
114 0.831263 4 C dxy 80 -0.821525 3 Cl s
104 0.801068 4 C pz 56 0.794575 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923587D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.011096 2 C s 110 -1.085761 4 C px
14 -1.065206 1 C s 102 1.051209 4 C px
137 1.056139 6 H s 177 -1.009573 10 H s
46 -0.992626 2 C pz 37 -0.874599 2 C py
178 -0.866371 10 H s 139 0.849600 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969346D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.442247 4 C s 166 -1.150860 9 H s
22 1.122106 1 C dyz 64 1.108252 3 Cl s
9 -1.101149 1 C pz 126 0.995550 5 H s
8 -0.928878 1 C py 55 -0.850154 2 C dxz
176 -0.811779 10 H s 167 0.721821 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989534D+00
MO Center= -1.5D+00, -1.5D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513974 2 C s 109 -2.129381 4 C s
8 1.157418 1 C py 54 1.081536 2 C dxy
146 -1.075980 7 H s 9 -0.940981 1 C pz
150 0.819415 7 H py 39 -0.794830 2 C s
55 -0.788713 2 C dxz 156 0.745346 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615910D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.751805 2 C s 101 5.304767 4 C s
43 -4.214207 2 C s 35 3.866820 2 C s
105 3.416070 4 C s 116 -2.348254 4 C dyy
113 -2.334987 4 C dxx 118 -2.335179 4 C dzz
50 -2.227641 2 C dyy 47 -2.201611 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694412D+00
MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.618958 1 C s 6 6.263302 1 C s
18 -3.030961 1 C dxx 21 -3.031971 1 C dyy
23 -3.037355 1 C dzz 39 2.517924 2 C s
27 -2.455269 1 C dyy 24 -2.388714 1 C dxx
29 -2.371336 1 C dzz 43 -2.039180 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749532D+00
MO Center= 9.8D-02, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.922668 2 C s 105 -5.505443 4 C s
101 -4.096790 4 C s 35 3.831269 2 C s
10 -3.439083 1 C s 52 -2.159804 2 C dzz
109 2.149319 4 C s 50 -2.128607 2 C dyy
47 -2.115467 2 C dxx 58 -2.113365 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418403D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062663 3 Cl s 63 4.922602 3 Cl s
61 -3.140315 3 Cl s 84 -2.626063 3 Cl dxx
87 -2.629095 3 Cl dyy 89 -2.628384 3 Cl dzz
90 -2.041936 3 Cl dxx 93 -2.028281 3 Cl dyy
95 -2.029711 3 Cl dzz 109 1.531709 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582408D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.638045 3 Cl pz 67 2.616635 3 Cl pz
69 -2.220955 3 Cl py 66 -2.202774 3 Cl py
73 -1.880548 3 Cl pz 43 1.701438 2 C s
72 1.581010 3 Cl py 109 -1.073292 4 C s
76 1.023325 3 Cl pz 75 -0.860693 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584569D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233073 3 Cl px 65 3.207295 3 Cl px
71 -2.306062 3 Cl px 74 1.258801 3 Cl px
69 -1.068442 3 Cl py 66 -1.060015 3 Cl py
72 0.763223 3 Cl py 70 -0.605820 3 Cl pz
67 -0.601074 3 Cl pz 77 -0.599699 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682731D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492881 3 Cl py 69 2.489940 3 Cl py
67 2.212017 3 Cl pz 70 2.209225 3 Cl pz
39 1.961781 2 C s 72 -1.922569 3 Cl py
73 -1.708275 3 Cl pz 43 -1.369378 2 C s
75 1.350704 3 Cl py 65 1.237102 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445709D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.972351 4 C s 101 5.597120 4 C s
39 5.416383 2 C s 97 -3.964623 4 C s
43 -3.893871 2 C s 116 -2.423858 4 C dyy
118 -2.414907 4 C dzz 14 2.392264 1 C s
113 -2.392150 4 C dxx 96 2.242938 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482913D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.671701 1 C s 6 5.464494 1 C s
2 -4.171980 1 C s 39 3.274081 2 C s
105 -3.189976 4 C s 24 -2.592898 1 C dxx
18 -2.561359 1 C dxx 21 -2.536324 1 C dyy
23 -2.547609 1 C dzz 27 -2.536543 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524197D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.468314 2 C s 10 -5.172401 1 C s
105 -4.932997 4 C s 35 4.085565 2 C s
43 -3.985259 2 C s 31 -3.916441 2 C s
58 -3.040521 2 C dzz 53 -2.917611 2 C dxx
56 -2.900062 2 C dyy 109 2.905583 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202767D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767054 3 Cl s
59 -1.555154 3 Cl s 64 1.134139 3 Cl s
63 1.098664 3 Cl s 62 0.780894 3 Cl s
84 -0.620479 3 Cl dxx 87 -0.621009 3 Cl dyy
89 -0.620882 3 Cl dzz 90 -0.452849 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.960 0.968 0.973 0.968 0.980 0.992 0.998 0.996 0.922
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.980 0.914 0.914 0.840 0.642 0.892 0.923 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.871 0.879 0.993 0.988 0.992 0.986 0.993 0.993 0.973 0.958
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.978 0.999 0.980 0.978 0.968 0.863 0.902 0.993 0.993 0.974
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.940 0.820 0.857 0.705 0.684 0.849 0.567 0.853 0.842 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.738 0.944 0.915 0.923 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.987 0.986 0.986 0.966 0.973
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.860 0.865
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.979
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.981 0.980 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.856 0.953 0.939
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.763 0.743 0.732 0.766
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.922 0.973 0.961 0.965 0.996 0.994 0.969 0.962 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.918 0.869 0.942 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.997 0.998 0.999 0.949 0.948 0.987 0.988 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10270716 y = 0.13354846 z = 0.09814194
moments of inertia (a.u.)
------------------
384.983772159220 -42.769670544564 -91.209126260333
-42.769670544564 315.414613781629 -114.568335142991
-91.209126260333 -114.568335142991 477.326292129460
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324459 -0.716028 0.328578 0.062990
1 0 1 0 -0.639010 0.851912 -1.303750 -0.187173
1 0 0 1 -0.558138 -0.181076 -0.405779 0.028717
2 2 0 0 -23.883608 -76.170578 -74.188596 126.475566
2 1 1 0 -0.711823 -8.520376 -10.611342 18.419895
2 1 0 1 -0.433998 -24.997131 -24.800719 49.363852
2 0 2 0 -24.909225 -93.928029 -83.975747 152.994551
2 0 1 1 -0.926588 -30.032241 -27.468125 56.573777
2 0 0 2 -24.510517 -45.906329 -43.651052 65.046865
Line search:
step= 1.00 grad=-1.1D-06 hess= 2.1D-07 energy= -577.770170 mode=accept
new step= 1.00 predicted energy= -577.770170
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53590255 -0.27649527 -0.61648216
2 C 6.0000 -0.02079984 -0.29461586 -0.59073230
3 Cl 17.0000 0.55242593 1.01867339 0.69112224
4 C 6.0000 0.59908662 -1.54986706 -0.19413021
5 H 1.0000 0.09044415 -2.21158059 0.50659548
6 H 1.0000 1.63952983 -1.75529299 -0.43785734
7 H 1.0000 -1.91718265 0.72767495 -0.83540638
8 H 1.0000 -1.94719615 -0.60490610 0.34679806
9 H 1.0000 -1.89290644 -0.96369613 -1.39848349
10 H 1.0000 0.41509804 0.11717493 -1.50745988
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.3020491575
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0629901724 -0.1871725495 0.0287171282
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 604.4
Time prior to 1st pass: 604.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701697034 -7.32D+02 1.34D-05 3.32D-07 622.3
1.27D-05 3.32D-07
d= 0,ls=0.0,diis 2 -577.7701689635 7.40D-07 8.60D-06 1.67D-06 640.2
8.03D-06 1.66D-06
Total DFT energy = -577.770168963549
One electron energy = -1099.146279098520
Coulomb energy = 413.399426025535
Exchange-Corr. energy = -46.325365048027
Nuclear repulsion energy = 154.302049157464
Numeric. integr. density = 40.999988475730
Total iterative time = 35.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006723D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958963D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093123 2 C s 43 -0.037473 2 C s
35 0.026414 2 C s 53 -0.026229 2 C dxx
56 -0.025617 2 C dyy 58 -0.025217 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919117D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068566 4 C s 101 0.037245 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894723D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451067 1 C s
10 0.070580 1 C s 6 0.035372 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164705D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991834D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.911774 3 Cl py 67 0.775397 3 Cl pz
65 0.290815 3 Cl px 69 0.245980 3 Cl py
70 0.209190 3 Cl pz 68 0.078461 3 Cl px
72 0.040514 3 Cl py 73 0.034449 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980532D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.762534 3 Cl py 65 0.745338 3 Cl px
67 0.617120 3 Cl pz 69 -0.205649 3 Cl py
68 0.201014 3 Cl px 70 0.166435 3 Cl pz
72 -0.033584 3 Cl py 71 0.032817 3 Cl px
73 0.027171 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979841D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.936865 3 Cl px 67 -0.731774 3 Cl pz
66 0.323511 3 Cl py 68 0.252664 3 Cl px
70 -0.197351 3 Cl pz 69 0.087249 3 Cl py
71 0.041221 3 Cl px 73 -0.032207 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.810285D-01
MO Center= 1.1D-01, 4.4D-02, -6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437789 3 Cl s 35 0.321953 2 C s
62 -0.243059 3 Cl s 101 0.181143 4 C s
64 0.156350 3 Cl s 6 0.153082 1 C s
61 -0.134541 3 Cl s 31 -0.109972 2 C s
30 -0.074700 2 C s 80 0.068447 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929154D-01
MO Center= 8.0D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558363 3 Cl s 62 -0.308042 3 Cl s
64 0.228331 3 Cl s 6 -0.202333 1 C s
101 -0.200421 4 C s 35 -0.171990 2 C s
61 -0.169834 3 Cl s 43 0.111065 2 C s
109 -0.088720 4 C s 60 0.082826 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.387083D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341969 4 C s 6 0.336565 1 C s
2 -0.119936 1 C s 97 0.116930 4 C s
10 0.113383 1 C s 105 -0.107776 4 C s
36 -0.103451 2 C px 1 -0.081382 1 C s
146 0.080923 7 H s 96 0.079023 4 C s
Vector 12 Occ=1.000000D+00 E=-5.322981D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328621 2 C s 101 -0.218420 4 C s
6 -0.161583 1 C s 63 -0.158626 3 Cl s
176 0.133994 10 H s 175 0.107424 10 H s
126 -0.105848 5 H s 31 -0.102615 2 C s
64 -0.102408 3 Cl s 103 0.094573 4 C py
Vector 13 Occ=1.000000D+00 E=-4.411226D-01
MO Center= 4.2D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182017 4 C px 136 0.160315 6 H s
38 -0.149543 2 C pz 43 0.148646 2 C s
98 0.128969 4 C px 176 0.116745 10 H s
135 0.114290 6 H s 34 -0.102771 2 C pz
146 0.101578 7 H s 9 -0.098688 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079573D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170124 1 C py 37 0.165917 2 C py
166 -0.158022 9 H s 64 -0.145796 3 Cl s
76 -0.144781 3 Cl pz 75 -0.137127 3 Cl py
4 0.119435 1 C py 63 -0.116235 3 Cl s
74 -0.112232 3 Cl px 9 0.108066 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973685D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186393 4 C py 126 -0.162001 5 H s
36 0.159152 2 C px 7 -0.141620 1 C px
156 0.140353 8 H s 99 0.127835 4 C py
125 -0.117603 5 H s 75 -0.116720 3 Cl py
38 0.109569 2 C pz 9 0.107690 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493496D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170176 2 C px 7 0.163894 1 C px
75 0.142884 3 Cl py 9 0.136632 1 C pz
102 0.133072 4 C px 136 0.130354 6 H s
40 -0.121435 2 C px 104 -0.120782 4 C pz
76 0.117961 3 Cl pz 32 -0.114189 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396904D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195131 1 C py 146 0.175671 7 H s
76 0.157853 3 Cl pz 156 -0.149860 8 H s
37 -0.145462 2 C py 4 0.139925 1 C py
12 0.135845 1 C py 43 -0.127512 2 C s
145 0.124155 7 H s 103 0.120762 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318211D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213008 3 Cl py 9 0.150694 1 C pz
166 -0.149267 9 H s 66 -0.135870 3 Cl py
38 -0.132158 2 C pz 102 -0.130374 4 C px
156 0.124144 8 H s 5 0.107743 1 C pz
78 0.108226 3 Cl py 176 0.107762 10 H s
Vector 19 Occ=1.000000D+00 E=-2.635300D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.351764 3 Cl px 76 0.286504 3 Cl pz
75 -0.272258 3 Cl py 77 0.227397 3 Cl px
65 -0.218027 3 Cl px 78 -0.184164 3 Cl py
79 0.181058 3 Cl pz 67 -0.178593 3 Cl pz
66 0.167432 3 Cl py 71 0.162852 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.560104D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.400389 3 Cl px 76 -0.332944 3 Cl pz
77 0.265264 3 Cl px 65 -0.247695 3 Cl px
79 -0.221789 3 Cl pz 67 0.205853 3 Cl pz
71 0.185317 3 Cl px 75 0.160767 3 Cl py
73 -0.153971 3 Cl pz 176 -0.115084 10 H s
Vector 21 Occ=1.000000D+00 E=-2.007307D-01
MO Center= 5.3D-01, -9.3D-01, -5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302332 4 C pz 108 0.301065 4 C pz
75 0.293279 3 Cl py 43 0.265196 2 C s
78 0.210238 3 Cl py 80 -0.196173 3 Cl s
107 0.193983 4 C py 103 0.192644 4 C py
100 0.191578 4 C pz 66 -0.179582 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.175608D-02
MO Center= 2.2D-01, 2.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.128801 2 C s 80 -1.485881 3 Cl s
45 0.703977 2 C py 46 0.585062 2 C pz
178 -0.528252 10 H s 39 0.451491 2 C s
83 0.445788 3 Cl pz 82 0.391449 3 Cl py
44 0.378687 2 C px 41 0.337883 2 C py
Vector 23 Occ=0.000000D+00 E=-1.951181D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.493788 1 C s 168 -1.126638 9 H s
109 1.058952 4 C s 178 -1.015364 10 H s
128 -0.736241 5 H s 138 -0.734409 6 H s
43 -0.727776 2 C s 44 0.713335 2 C px
46 -0.655684 2 C pz 148 -0.549951 7 H s
Vector 24 Occ=0.000000D+00 E= 2.522511D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.480210 10 H s 43 2.317670 2 C s
14 -1.799687 1 C s 128 1.573666 5 H s
158 1.141762 8 H s 46 -0.947274 2 C pz
109 -0.695948 4 C s 177 -0.558673 10 H s
45 0.546602 2 C py 39 0.317334 2 C s
Vector 25 Occ=0.000000D+00 E= 4.418055D-03
MO Center= -6.1D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.247249 1 C s 109 -1.990541 4 C s
138 1.977105 6 H s 43 -1.393918 2 C s
148 -1.310150 7 H s 128 0.929412 5 H s
158 -0.918685 8 H s 168 -0.740458 9 H s
110 -0.627380 4 C px 44 0.486104 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235323D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.943885 9 H s 148 -2.141621 7 H s
158 -1.069138 8 H s 16 1.029879 1 C py
109 0.944312 4 C s 43 -0.937910 2 C s
44 -0.880731 2 C px 14 -0.874200 1 C s
80 0.772673 3 Cl s 17 0.671176 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295271D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.110486 2 C s 14 -4.492982 1 C s
109 -3.801076 4 C s 138 3.386912 6 H s
178 -2.864243 10 H s 128 -2.501591 5 H s
148 1.576660 7 H s 112 1.470554 4 C pz
46 -1.426307 2 C pz 15 -1.396021 1 C px
Vector 28 Occ=0.000000D+00 E= 4.221831D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.599734 2 C s 128 3.570505 5 H s
148 3.361002 7 H s 158 -3.362619 8 H s
109 -3.229713 4 C s 138 -3.064167 6 H s
110 2.616990 4 C px 16 -1.756596 1 C py
44 -1.314351 2 C px 46 1.163622 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.262353D-02
MO Center= 8.2D-02, 9.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.096098 2 C s 109 -6.943999 4 C s
14 -5.141501 1 C s 168 -3.721555 9 H s
178 3.045553 10 H s 46 2.591407 2 C pz
158 2.494487 8 H s 17 -2.262722 1 C pz
45 -2.044983 2 C py 15 -1.944994 1 C px
Vector 30 Occ=0.000000D+00 E= 6.553159D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.181477 2 C s 14 -7.622902 1 C s
109 -4.354357 4 C s 44 -3.820985 2 C px
15 -2.906351 1 C px 178 2.347292 10 H s
80 -2.157867 3 Cl s 46 2.084130 2 C pz
128 2.054861 5 H s 110 2.007148 4 C px
Vector 31 Occ=0.000000D+00 E= 6.742341D-02
MO Center= -3.7D-01, -8.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.338830 2 C s 109 -6.885867 4 C s
14 -6.760994 1 C s 45 -4.229457 2 C py
158 2.370155 8 H s 16 2.204783 1 C py
111 -2.116644 4 C py 44 -1.800596 2 C px
178 1.783842 10 H s 110 1.599921 4 C px
Vector 32 Occ=0.000000D+00 E= 8.132147D-02
MO Center= -7.6D-03, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.802088 2 C s 14 -8.732817 1 C s
109 -6.893022 4 C s 15 -2.969914 1 C px
46 2.834826 2 C pz 178 2.802592 10 H s
138 -2.442551 6 H s 110 2.252613 4 C px
111 -2.209389 4 C py 45 -2.188778 2 C py
Vector 33 Occ=0.000000D+00 E= 8.737841D-02
MO Center= 7.2D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.840194 4 C s 44 -4.187591 2 C px
45 4.200996 2 C py 14 -3.854506 1 C s
43 -2.498367 2 C s 128 -1.929373 5 H s
105 1.445743 4 C s 158 1.362876 8 H s
16 -1.281559 1 C py 138 1.158244 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033611D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.514965 4 C s 43 -9.276870 2 C s
46 -6.156618 2 C pz 14 -5.930409 1 C s
44 -4.843083 2 C px 45 4.763256 2 C py
80 4.363601 3 Cl s 111 3.514682 4 C py
15 -3.380571 1 C px 158 -2.888630 8 H s
Vector 35 Occ=0.000000D+00 E= 1.049960D-01
MO Center= 2.8D-01, -3.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.270520 1 C s 109 -6.218421 4 C s
44 5.707085 2 C px 111 -3.792437 4 C py
112 3.070450 4 C pz 128 -2.756695 5 H s
15 2.447591 1 C px 46 -2.302400 2 C pz
45 -2.229957 2 C py 178 -2.049014 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077786D-01
MO Center= -6.1D-01, -4.5D-02, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.576862 1 C s 43 -9.371966 2 C s
45 -4.601843 2 C py 80 4.173565 3 Cl s
168 -2.361146 9 H s 83 -1.699003 3 Cl pz
178 1.645894 10 H s 138 -1.608429 6 H s
15 1.520559 1 C px 46 -1.295209 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.107308D-01
MO Center= 4.6D-01, 3.4D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.188872 2 C s 80 -7.067623 3 Cl s
109 -4.732339 4 C s 46 3.886570 2 C pz
138 -2.739237 6 H s 105 -2.639323 4 C s
82 2.227806 3 Cl py 17 -2.125626 1 C pz
83 2.119594 3 Cl pz 148 -1.929498 7 H s
Vector 38 Occ=0.000000D+00 E= 1.150349D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.549945 4 C s 43 -9.075313 2 C s
14 -8.420448 1 C s 44 -7.197121 2 C px
111 5.054851 4 C py 46 -2.869637 2 C pz
16 -2.736223 1 C py 80 2.739169 3 Cl s
15 -2.457482 1 C px 138 -2.094729 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235295D-01
MO Center= -9.9D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.880277 1 C s 43 -10.805428 2 C s
128 -5.721823 5 H s 109 5.327161 4 C s
178 4.119067 10 H s 44 3.893701 2 C px
111 -2.511761 4 C py 158 -1.863232 8 H s
110 -1.847051 4 C px 112 1.605896 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273111D-01
MO Center= -3.6D-01, -1.0D+00, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.756436 6 H s 14 4.714531 1 C s
158 -4.466924 8 H s 148 -3.301741 7 H s
110 -3.172692 4 C px 15 -3.077637 1 C px
128 2.866140 5 H s 109 -2.662389 4 C s
111 2.193186 4 C py 105 1.555520 4 C s
Vector 41 Occ=0.000000D+00 E= 1.366492D-01
MO Center= 4.9D-02, -5.2D-01, 4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.967518 1 C s 109 -12.561198 4 C s
44 9.173105 2 C px 15 5.472822 1 C px
46 -5.315058 2 C pz 178 -4.574448 10 H s
111 -3.799275 4 C py 148 3.656608 7 H s
112 3.482847 4 C pz 43 -3.129775 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398155D-01
MO Center= -4.4D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.408958 2 C s 14 -20.377462 1 C s
138 6.902339 6 H s 128 -6.482081 5 H s
15 -5.601236 1 C px 110 -5.167313 4 C px
178 -4.404123 10 H s 112 3.652404 4 C pz
109 -3.552204 4 C s 158 2.077448 8 H s
Vector 43 Occ=0.000000D+00 E= 1.467985D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.335839 4 C s 43 -8.953878 2 C s
168 6.740960 9 H s 110 -6.339050 4 C px
148 -5.984588 7 H s 46 -5.912529 2 C pz
16 5.182280 1 C py 138 5.193146 6 H s
128 -4.108201 5 H s 178 -3.621072 10 H s
Vector 44 Occ=0.000000D+00 E= 1.530355D-01
MO Center= -1.4D+00, -3.7D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.545010 2 C s 109 -18.066990 4 C s
14 -17.053627 1 C s 158 -7.164785 8 H s
80 -6.514318 3 Cl s 44 -5.125281 2 C px
17 5.052718 1 C pz 168 4.653042 9 H s
148 4.473771 7 H s 110 4.058140 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636449D-01
MO Center= -6.2D-01, -3.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.183729 2 C s 109 -14.557513 4 C s
14 -10.120483 1 C s 45 -5.060330 2 C py
46 4.816473 2 C pz 178 4.295662 10 H s
111 -3.433749 4 C py 158 2.550016 8 H s
128 -2.241711 5 H s 138 2.061854 6 H s
Vector 46 Occ=0.000000D+00 E= 1.784033D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.765256 1 C s 43 -12.657937 2 C s
44 10.100870 2 C px 109 -6.438950 4 C s
45 -5.516827 2 C py 15 4.808829 1 C px
80 3.575567 3 Cl s 112 3.311466 4 C pz
128 -3.175414 5 H s 127 -2.930684 5 H s
Vector 47 Occ=0.000000D+00 E= 1.914444D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.644988 2 C s 109 -21.279368 4 C s
14 -18.461593 1 C s 110 8.534923 4 C px
46 7.311420 2 C pz 44 -5.724477 2 C px
45 -5.322983 2 C py 138 -5.289126 6 H s
80 -5.235948 3 Cl s 15 -4.604802 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151322D-01
MO Center= 3.4D-01, -4.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.942060 4 C s 80 -18.208649 3 Cl s
45 9.878987 2 C py 43 -6.322147 2 C s
46 4.819113 2 C pz 82 4.107167 3 Cl py
111 4.046978 4 C py 168 3.958696 9 H s
83 3.798012 3 Cl pz 64 3.495338 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.326631D-01
MO Center= 1.8D-01, -6.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.645884 2 C s 109 -12.341005 4 C s
44 7.610132 2 C px 80 -6.466285 3 Cl s
111 -5.283868 4 C py 128 -4.564306 5 H s
112 4.166081 4 C pz 16 3.419654 1 C py
45 -3.380786 2 C py 110 -2.911138 4 C px
Vector 50 Occ=0.000000D+00 E= 2.500833D-01
MO Center= -5.5D-01, -3.7D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.042300 2 C s 14 -23.751339 1 C s
109 -10.656618 4 C s 10 -7.833720 1 C s
39 7.212502 2 C s 178 -5.826110 10 H s
177 -3.923940 10 H s 148 3.588744 7 H s
105 -3.341048 4 C s 157 3.237346 8 H s
Vector 51 Occ=0.000000D+00 E= 2.537441D-01
MO Center= -4.0D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.686247 4 C s 110 -9.680833 4 C px
14 -8.208825 1 C s 46 -6.927775 2 C pz
138 6.230582 6 H s 43 -5.789624 2 C s
45 4.796846 2 C py 15 -4.446562 1 C px
137 3.668354 6 H s 111 3.588250 4 C py
Vector 52 Occ=0.000000D+00 E= 2.939777D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.943459 2 C s 109 -19.358054 4 C s
80 -17.364832 3 Cl s 46 7.051581 2 C pz
14 5.803647 1 C s 157 -5.023664 8 H s
177 -4.818395 10 H s 111 -4.169160 4 C py
110 3.682042 4 C px 167 -3.476407 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537468D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.117261 2 C s 10 5.853458 1 C s
105 -5.402275 4 C s 14 4.706565 1 C s
44 3.279428 2 C px 109 2.970477 4 C s
110 -2.772742 4 C px 80 2.323317 3 Cl s
167 -2.255709 9 H s 46 -2.030607 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594778D-01
MO Center= 3.6D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.595708 2 C s 80 -5.634292 3 Cl s
105 -5.272545 4 C s 46 3.767507 2 C pz
109 -3.511465 4 C s 14 -2.810451 1 C s
44 -2.526836 2 C px 10 -2.455791 1 C s
82 2.350879 3 Cl py 101 1.883141 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828754D-01
MO Center= 4.6D-01, 8.9D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.015325 2 C s 109 -5.648086 4 C s
39 -5.538585 2 C s 14 -4.292734 1 C s
64 3.654029 3 Cl s 46 -3.232684 2 C pz
178 -3.207577 10 H s 105 2.766177 4 C s
44 2.297110 2 C px 138 2.204255 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938348D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.303127 4 C s 43 15.811684 2 C s
45 -4.223582 2 C py 110 3.771032 4 C px
46 3.664909 2 C pz 10 -3.527217 1 C s
157 -2.849565 8 H s 158 -2.673427 8 H s
17 2.524705 1 C pz 128 2.494171 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973681D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.831258 1 C s 43 4.725804 2 C s
128 4.480931 5 H s 80 -4.112793 3 Cl s
110 4.065979 4 C px 39 -3.761692 2 C s
138 -3.546700 6 H s 112 -3.428124 4 C pz
147 -3.236271 7 H s 44 -3.141914 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131799D-01
MO Center= 9.7D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.464411 1 C s 43 -7.951108 2 C s
109 6.103212 4 C s 39 4.984873 2 C s
10 -4.225933 1 C s 46 -3.125208 2 C pz
105 -2.637947 4 C s 44 2.507245 2 C px
64 -2.109425 3 Cl s 178 -2.113816 10 H s
Vector 59 Occ=0.000000D+00 E= 4.268666D-01
MO Center= -3.4D-01, 8.4D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.896964 4 C s 14 8.451704 1 C s
10 -5.302610 1 C s 44 4.571747 2 C px
105 2.530587 4 C s 15 2.076915 1 C px
45 -1.845972 2 C py 64 1.729574 3 Cl s
40 -1.666515 2 C px 16 1.617240 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354592D-01
MO Center= 4.3D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.423833 4 C s 39 6.242016 2 C s
43 4.025482 2 C s 109 2.984181 4 C s
14 -2.827451 1 C s 177 -1.915377 10 H s
10 -1.884774 1 C s 101 1.810197 4 C s
178 -1.743878 10 H s 80 -1.712599 3 Cl s
Vector 61 Occ=0.000000D+00 E= 4.429740D-01
MO Center= 4.4D-01, 8.8D-03, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.193780 1 C s 43 -12.817990 2 C s
44 4.718124 2 C px 109 4.090450 4 C s
15 2.853702 1 C px 46 -2.840728 2 C pz
39 2.608643 2 C s 80 2.469393 3 Cl s
105 2.438644 4 C s 178 -1.995905 10 H s
Vector 62 Occ=0.000000D+00 E= 4.479623D-01
MO Center= -1.8D-01, -5.9D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.260492 2 C s 109 -8.208494 4 C s
80 -6.506891 3 Cl s 39 -5.134899 2 C s
46 4.131596 2 C pz 14 -4.100359 1 C s
111 -3.375754 4 C py 45 -2.868840 2 C py
128 -1.974528 5 H s 127 -1.940120 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560846D-01
MO Center= 3.9D-02, 3.6D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.614032 1 C s 46 5.116187 2 C pz
109 -4.713001 4 C s 39 -4.635683 2 C s
178 3.782859 10 H s 43 -3.671899 2 C s
45 -3.067023 2 C py 105 2.819750 4 C s
177 2.783552 10 H s 10 2.677868 1 C s
Vector 64 Occ=0.000000D+00 E= 4.756059D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.367287 1 C s 105 -4.124028 4 C s
46 4.007768 2 C pz 39 -3.890254 2 C s
43 3.519869 2 C s 138 -3.309256 6 H s
80 -3.135281 3 Cl s 109 2.604887 4 C s
110 2.527797 4 C px 178 2.043589 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922479D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.491276 2 C s 43 7.971149 2 C s
10 -6.949761 1 C s 105 -3.499538 4 C s
80 -3.073505 3 Cl s 16 -3.014798 1 C py
110 2.725503 4 C px 35 -2.502023 2 C s
109 -2.430655 4 C s 177 -2.433914 10 H s
Vector 66 Occ=0.000000D+00 E= 4.982067D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.471680 4 C s 43 5.573998 2 C s
80 -5.178827 3 Cl s 10 4.949203 1 C s
109 -3.378646 4 C s 64 2.800031 3 Cl s
101 -2.271046 4 C s 110 2.091696 4 C px
168 2.062668 9 H s 127 -2.050749 5 H s
Vector 67 Occ=0.000000D+00 E= 5.124537D-01
MO Center= 4.6D-01, -8.6D-01, -7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.354557 1 C s 43 -10.229640 2 C s
39 8.434840 2 C s 105 4.031128 4 C s
10 -3.776156 1 C s 44 2.458590 2 C px
35 -2.218273 2 C s 106 2.115214 4 C px
137 -2.014389 6 H s 15 1.834810 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166690D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.557743 2 C s 10 -6.138586 1 C s
14 -4.384269 1 C s 105 3.154267 4 C s
13 2.764664 1 C pz 80 -2.702929 3 Cl s
167 2.471181 9 H s 147 2.325337 7 H s
158 2.216649 8 H s 168 -2.101210 9 H s
Vector 69 Occ=0.000000D+00 E= 5.252326D-01
MO Center= -9.2D-01, 5.3D-02, -7.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.772574 2 C s 10 -4.443496 1 C s
105 -3.972077 4 C s 14 -3.447149 1 C s
39 3.422148 2 C s 148 -3.401339 7 H s
177 -2.610204 10 H s 147 2.348989 7 H s
15 -2.278072 1 C px 12 -2.094233 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340552D-01
MO Center= 2.2D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.162751 2 C s 80 -5.343797 3 Cl s
109 -3.096505 4 C s 44 3.012694 2 C px
105 2.449335 4 C s 137 -2.317999 6 H s
46 2.057056 2 C pz 10 -2.016107 1 C s
14 1.917924 1 C s 39 1.905380 2 C s
Vector 71 Occ=0.000000D+00 E= 5.415658D-01
MO Center= -9.9D-01, -3.5D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.879783 2 C s 109 -7.701644 4 C s
39 5.356806 2 C s 105 -4.801904 4 C s
110 3.077487 4 C px 11 -2.874415 1 C px
64 -2.701718 3 Cl s 167 -2.643052 9 H s
12 -2.582437 1 C py 46 2.494879 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.470420D-01
MO Center= -8.8D-01, -2.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.459136 2 C s 14 -6.729155 1 C s
109 -6.584748 4 C s 80 5.591107 3 Cl s
10 -4.951684 1 C s 64 -4.974825 3 Cl s
39 -3.572634 2 C s 44 -3.557968 2 C px
15 -3.404150 1 C px 128 3.001030 5 H s
Vector 73 Occ=0.000000D+00 E= 5.568016D-01
MO Center= -1.9D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.947897 2 C s 14 -17.933848 1 C s
39 11.353682 2 C s 109 -10.800462 4 C s
10 -6.108509 1 C s 177 -5.869246 10 H s
105 -4.334324 4 C s 80 -4.101471 3 Cl s
64 -3.761666 3 Cl s 178 -2.725211 10 H s
Vector 74 Occ=0.000000D+00 E= 5.840740D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.699918 1 C s 110 -5.521164 4 C px
39 5.476714 2 C s 43 -5.439454 2 C s
44 5.183485 2 C px 46 -4.864720 2 C pz
137 4.721249 6 H s 127 -4.255574 5 H s
177 -3.371309 10 H s 106 -3.220001 4 C px
Vector 75 Occ=0.000000D+00 E= 5.891082D-01
MO Center= -7.0D-01, -2.0D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.252300 2 C s 109 -16.474670 4 C s
10 7.599223 1 C s 64 -6.856541 3 Cl s
14 6.768991 1 C s 157 -4.957694 8 H s
45 -4.128010 2 C py 167 -3.544929 9 H s
111 -2.988866 4 C py 147 -2.761553 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147344D-01
MO Center= -1.4D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.718161 2 C s 80 -11.867469 3 Cl s
105 -8.872182 4 C s 39 7.484177 2 C s
10 5.920501 1 C s 45 4.344482 2 C py
107 -3.985020 4 C py 46 3.932958 2 C pz
157 -3.809968 8 H s 41 -3.579979 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500598D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.669697 2 C s 109 -14.814435 4 C s
39 -11.090238 2 C s 105 8.022115 4 C s
80 -5.902918 3 Cl s 14 5.289723 1 C s
10 -4.384584 1 C s 46 4.148480 2 C pz
111 -3.746330 4 C py 110 3.706419 4 C px
Vector 78 Occ=0.000000D+00 E= 6.643615D-01
MO Center= -4.9D-01, -5.0D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.387054 2 C s 39 -14.412250 2 C s
14 -10.873173 1 C s 10 10.553314 1 C s
109 -10.009066 4 C s 40 4.085719 2 C px
35 3.770103 2 C s 44 -3.430490 2 C px
105 2.868264 4 C s 11 2.839480 1 C px
Vector 79 Occ=0.000000D+00 E= 7.094670D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.481303 2 C s 39 -12.542282 2 C s
14 -11.084208 1 C s 10 7.053488 1 C s
105 4.759810 4 C s 109 -4.605234 4 C s
35 3.479230 2 C s 11 2.467263 1 C px
15 -2.425055 1 C px 58 2.043313 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.284117D-01
MO Center= -1.6D-01, -6.1D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.111268 2 C s 14 4.071559 1 C s
105 -3.813200 4 C s 109 3.608374 4 C s
43 -2.536330 2 C s 106 -2.133974 4 C px
80 -2.086067 3 Cl s 136 1.748151 6 H s
12 1.735220 1 C py 147 -1.718930 7 H s
Vector 81 Occ=0.000000D+00 E= 7.551184D-01
MO Center= -3.3D-01, -2.5D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.616786 1 C s 10 5.403507 1 C s
39 -3.343499 2 C s 6 -1.861080 1 C s
80 1.792738 3 Cl s 105 -1.669171 4 C s
110 -1.517341 4 C px 11 1.442024 1 C px
46 -1.385537 2 C pz 109 1.234858 4 C s
Vector 82 Occ=0.000000D+00 E= 7.675982D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.960642 2 C s 39 -11.406455 2 C s
64 8.764387 3 Cl s 80 -6.606015 3 Cl s
10 5.106468 1 C s 14 -4.423702 1 C s
63 -3.279001 3 Cl s 35 3.091051 2 C s
90 -1.970338 3 Cl dxx 105 -1.977810 4 C s
Vector 83 Occ=0.000000D+00 E= 8.222704D-01
MO Center= -7.6D-01, -5.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.728252 2 C s 80 -2.690008 3 Cl s
109 -1.921769 4 C s 44 1.641649 2 C px
40 -1.519117 2 C px 106 1.405157 4 C px
136 -1.343427 6 H s 42 -1.228855 2 C pz
14 1.175145 1 C s 64 1.178725 3 Cl s
Vector 84 Occ=0.000000D+00 E= 8.679888D-01
MO Center= 6.8D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.938881 4 C px 40 -2.004359 2 C px
136 -1.621267 6 H s 14 1.470194 1 C s
44 1.469382 2 C px 110 -1.464261 4 C px
39 1.454532 2 C s 108 -1.408513 4 C pz
138 1.324622 6 H s 126 1.203334 5 H s
Vector 85 Occ=0.000000D+00 E= 8.898536D-01
MO Center= 2.0D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.584125 2 C s 109 -7.080322 4 C s
10 -4.857702 1 C s 105 4.325733 4 C s
39 -3.696164 2 C s 64 3.440274 3 Cl s
80 -2.541154 3 Cl s 42 -2.511976 2 C pz
40 -1.877504 2 C px 46 1.612931 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.317823D-01
MO Center= -4.8D-01, -4.1D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.172226 2 C s 42 4.399630 2 C pz
40 -3.461205 2 C px 105 -3.221272 4 C s
41 -3.078454 2 C py 10 -2.564462 1 C s
106 2.375611 4 C px 176 2.330471 10 H s
177 2.238633 10 H s 11 -2.090080 1 C px
Vector 87 Occ=0.000000D+00 E= 9.447269D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.248130 2 C s 43 -4.360318 2 C s
105 -3.843123 4 C s 14 2.854756 1 C s
109 2.506735 4 C s 46 -2.383658 2 C pz
10 -2.255814 1 C s 41 -2.120098 2 C py
110 -2.060104 4 C px 64 1.919507 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.708059D-01
MO Center= 1.4D-01, -6.1D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.970301 3 Cl s 39 -5.424614 2 C s
14 -2.846917 1 C s 63 -2.115229 3 Cl s
35 2.057405 2 C s 41 -1.607099 2 C py
177 1.577976 10 H s 58 1.431281 2 C dzz
78 -1.329970 3 Cl py 107 -1.279425 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992747D-01
MO Center= -6.0D-01, -5.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.409403 2 C s 105 -5.084445 4 C s
39 3.850687 2 C s 109 -2.190763 4 C s
12 -1.836412 1 C py 80 -1.845273 3 Cl s
14 -1.652757 1 C s 101 1.589755 4 C s
64 -1.459748 3 Cl s 46 1.414681 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016415D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.646168 1 C s 109 -2.437199 4 C s
10 -1.913799 1 C s 12 -1.867536 1 C py
41 1.741551 2 C py 64 1.595747 3 Cl s
40 -1.527096 2 C px 146 1.526890 7 H s
43 -1.370167 2 C s 128 1.155761 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079608D+00
MO Center= -9.4D-01, -4.0D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.186988 1 C pz 42 -4.146611 2 C pz
39 -3.480420 2 C s 10 3.333405 1 C s
43 -2.528834 2 C s 14 2.183116 1 C s
64 2.045634 3 Cl s 35 1.865989 2 C s
166 1.841503 9 H s 17 -1.786687 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100404D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.842664 2 C s 39 6.198120 2 C s
14 -5.229679 1 C s 105 -4.256672 4 C s
41 -3.241211 2 C py 64 -2.864347 3 Cl s
44 -2.728234 2 C px 40 2.361962 2 C px
107 -1.919728 4 C py 12 1.878783 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112824D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.100477 2 C s 109 -4.578789 4 C s
10 -4.052398 1 C s 64 -3.919761 3 Cl s
41 3.587368 2 C py 46 3.160952 2 C pz
45 -2.382774 2 C py 105 -2.243163 4 C s
101 2.121520 4 C s 119 2.083270 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123860D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.752784 2 C s 39 -4.900530 2 C s
14 -3.502977 1 C s 109 -3.403630 4 C s
41 3.029117 2 C py 42 -2.411741 2 C pz
12 -2.184963 1 C py 35 1.752874 2 C s
45 -1.518139 2 C py 64 1.410060 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151065D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.355777 4 C s 10 -3.851493 1 C s
101 -3.581862 4 C s 46 -2.582392 2 C pz
119 -2.404990 4 C dxx 124 -2.408494 4 C dzz
6 1.874828 1 C s 39 1.683160 2 C s
43 -1.690680 2 C s 122 -1.630121 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182565D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.469069 2 C s 105 -10.842412 4 C s
39 9.789102 2 C s 10 -5.047323 1 C s
14 -5.025103 1 C s 107 -4.137177 4 C py
109 -3.620319 4 C s 101 3.050885 4 C s
80 -2.875658 3 Cl s 64 -2.491119 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194461D+00
MO Center= -5.9D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.506691 1 C s 105 -5.194235 4 C s
11 3.057023 1 C px 6 -2.746736 1 C s
40 2.707229 2 C px 29 -2.635674 1 C dzz
43 2.632377 2 C s 157 -1.844033 8 H s
27 -1.829657 1 C dyy 101 1.725432 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225447D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.264385 2 C s 10 -4.967794 1 C s
109 -4.755386 4 C s 40 -4.264505 2 C px
11 -3.078542 1 C px 105 2.855383 4 C s
39 -2.248371 2 C s 107 2.056138 4 C py
110 2.001693 4 C px 53 1.858093 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255250D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.193199 4 C s 109 -5.978368 4 C s
39 -4.424011 2 C s 41 3.915703 2 C py
10 -3.874505 1 C s 43 2.646600 2 C s
106 -2.624741 4 C px 107 2.408149 4 C py
45 -2.372536 2 C py 64 -1.971554 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257476D+00
MO Center= -6.1D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244268 2 C s 14 -4.071930 1 C s
109 -3.276684 4 C s 39 -3.039325 2 C s
35 2.585790 2 C s 58 2.331695 2 C dzz
44 -2.055032 2 C px 80 -2.063618 3 Cl s
40 1.873384 2 C px 107 -1.757005 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302751D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.184441 2 C s 14 3.940008 1 C s
40 -2.621995 2 C px 119 2.361012 4 C dxx
10 -2.215308 1 C s 136 -2.192267 6 H s
101 2.022031 4 C s 11 1.748536 1 C px
122 1.579997 4 C dyy 27 1.312513 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320342D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.728266 2 C s 109 2.283316 4 C s
43 -2.157140 2 C s 40 -2.086383 2 C px
6 -1.656364 1 C s 24 -1.609701 1 C dxx
58 -1.561909 2 C dzz 10 1.475812 1 C s
64 -1.378235 3 Cl s 25 1.147519 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350703D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.186374 2 C s 39 -4.415020 2 C s
146 -3.094528 7 H s 101 2.813075 4 C s
119 2.812119 4 C dxx 41 2.631587 2 C py
177 -2.503679 10 H s 14 -2.453446 1 C s
27 2.302040 1 C dyy 42 -2.282350 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369733D+00
MO Center= -3.3D-01, -8.2D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.140560 2 C s 39 -7.074419 2 C s
109 -5.100294 4 C s 14 -5.020855 1 C s
40 3.785248 2 C px 35 3.139961 2 C s
80 -2.928733 3 Cl s 56 2.862665 2 C dyy
6 2.776503 1 C s 29 2.655381 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388826D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.831258 2 C s 39 7.751338 2 C s
109 -6.368084 4 C s 177 -3.766076 10 H s
80 -2.614104 3 Cl s 40 -2.556269 2 C px
10 -2.468110 1 C s 14 -2.455257 1 C s
28 -1.718951 1 C dyz 24 -1.542997 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.395702D+00
MO Center= 3.0D-01, -1.3D+00, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.552662 2 C s 10 -4.729098 1 C s
43 -4.271232 2 C s 109 4.047550 4 C s
137 -2.894572 6 H s 35 -2.244919 2 C s
106 2.197572 4 C px 146 -2.121973 7 H s
136 -1.967656 6 H s 56 -1.910858 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412915D+00
MO Center= -7.8D-01, -9.2D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.697950 4 C s 105 4.613261 4 C s
156 3.000211 8 H s 101 -2.620474 4 C s
166 -2.630696 9 H s 13 -2.599519 1 C pz
126 2.601589 5 H s 122 -2.578912 4 C dyy
43 2.492805 2 C s 28 2.365870 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425941D+00
MO Center= 3.3D-02, -1.2D+00, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.279049 2 C s 10 -5.472385 1 C s
109 -4.974703 4 C s 105 4.627535 4 C s
80 -3.461851 3 Cl s 39 -2.657519 2 C s
6 2.498527 1 C s 29 2.406072 1 C dzz
166 -2.403789 9 H s 127 -2.205074 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445982D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.382018 1 C s 6 -5.944043 1 C s
29 -4.968002 1 C dzz 39 -4.276741 2 C s
105 3.898211 4 C s 27 -3.680061 1 C dyy
24 -3.610149 1 C dxx 156 3.299449 8 H s
166 3.090782 9 H s 14 -3.010568 1 C s
Vector 110 Occ=0.000000D+00 E= 1.491465D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.015780 2 C s 105 -8.747315 4 C s
109 7.991337 4 C s 43 -6.953926 2 C s
10 -6.240024 1 C s 14 -4.046608 1 C s
157 3.194194 8 H s 53 -2.688522 2 C dxx
35 -2.517311 2 C s 110 -2.524957 4 C px
Vector 111 Occ=0.000000D+00 E= 1.509325D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.012311 2 C s 10 -7.364526 1 C s
43 -5.822380 2 C s 56 -3.196099 2 C dyy
26 -2.825830 1 C dxz 35 -2.806456 2 C s
58 -2.619850 2 C dzz 55 -2.154826 2 C dxz
109 2.147253 4 C s 105 2.119558 4 C s
Vector 112 Occ=0.000000D+00 E= 1.530165D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.273037 2 C s 105 -8.757861 4 C s
43 5.824620 2 C s 10 4.486894 1 C s
80 -3.175175 3 Cl s 157 -2.841953 8 H s
54 -2.629046 2 C dxy 177 -2.583451 10 H s
14 2.328703 1 C s 41 -2.325240 2 C py
Vector 113 Occ=0.000000D+00 E= 1.545481D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.634593 2 C s 43 -12.971856 2 C s
14 10.299581 1 C s 10 -6.877443 1 C s
35 -6.128933 2 C s 58 -4.864707 2 C dzz
6 4.721096 1 C s 176 4.665189 10 H s
56 -3.837578 2 C dyy 53 -3.527639 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642854D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.408800 2 C s 109 -5.252372 4 C s
136 5.275125 6 H s 119 -4.602717 4 C dxx
176 -4.258388 10 H s 64 -3.952864 3 Cl s
57 -3.395870 2 C dyz 101 -3.255216 4 C s
10 -2.745653 1 C s 27 2.679857 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.686138D+00
MO Center= -4.4D-02, -4.7D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.640465 1 C s 126 -4.632359 5 H s
80 -3.862452 3 Cl s 64 3.594267 3 Cl s
53 -3.510793 2 C dxx 6 3.478313 1 C s
101 3.488270 4 C s 54 3.466023 2 C dxy
123 -3.397713 4 C dyz 39 2.680861 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758289D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.081504 3 Cl s 39 -6.407584 2 C s
80 -5.564537 3 Cl s 95 -4.639095 3 Cl dzz
90 -4.600279 3 Cl dxx 93 -4.620739 3 Cl dyy
35 3.155721 2 C s 53 2.853706 2 C dxx
109 2.772695 4 C s 58 2.536240 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243407D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.266281 4 C s 43 -1.778750 2 C s
14 -1.427273 1 C s 75 1.428587 3 Cl py
74 -1.399257 3 Cl px 72 -1.267541 3 Cl py
71 1.251820 3 Cl px 78 -0.927177 3 Cl py
77 0.856167 3 Cl px 76 -0.740255 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258260D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.499909 2 C s 39 -2.585533 2 C s
76 1.512321 3 Cl pz 14 -1.421268 1 C s
74 -1.424450 3 Cl px 73 -1.351438 3 Cl pz
71 1.257505 3 Cl px 80 -1.166141 3 Cl s
10 1.000121 1 C s 109 -0.997844 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329815D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.728450 2 C s 39 3.166665 2 C s
14 -2.156140 1 C s 105 -2.115715 4 C s
10 -1.984482 1 C s 109 -1.667452 4 C s
85 1.175615 3 Cl dxy 6 0.861481 1 C s
46 0.823981 2 C pz 91 -0.750781 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.351065D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.134355 2 C s 105 -2.138836 4 C s
10 1.856291 1 C s 109 -1.672266 4 C s
14 1.323073 1 C s 80 -1.092262 3 Cl s
40 1.019152 2 C px 107 -0.958139 4 C py
46 0.934550 2 C pz 86 -0.834847 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362560D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.789531 3 Cl s 109 -1.643095 4 C s
75 1.526846 3 Cl py 42 1.495184 2 C pz
39 1.433679 2 C s 76 1.266801 3 Cl pz
45 -1.148096 2 C py 72 -1.134637 3 Cl py
73 -0.928945 3 Cl pz 46 -0.769353 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423658D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.748323 2 C s 40 -1.491225 2 C px
101 1.196812 4 C s 10 -1.152998 1 C s
126 -1.115953 5 H s 86 1.103456 3 Cl dxz
136 -1.062146 6 H s 156 1.032848 8 H s
43 0.979367 2 C s 109 -0.928265 4 C s
Vector 123 Occ=0.000000D+00 E= 2.460414D+00
MO Center= 4.1D-01, 7.3D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.900058 1 C s 43 -2.895017 2 C s
39 2.822703 2 C s 109 1.461133 4 C s
41 -1.219946 2 C py 46 1.204586 2 C pz
105 -1.071976 4 C s 177 1.019950 10 H s
42 0.958354 2 C pz 178 0.947018 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575395D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.346073 2 C s 109 -3.400560 4 C s
146 -2.657650 7 H s 156 2.301730 8 H s
176 2.306475 10 H s 13 -1.802323 1 C pz
42 1.775512 2 C pz 14 -1.673004 1 C s
39 -1.534100 2 C s 64 -1.353096 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596788D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.413367 3 Cl s 39 -3.916421 2 C s
43 -3.436257 2 C s 90 -1.751985 3 Cl dxx
63 -1.704154 3 Cl s 94 1.518756 3 Cl dyz
41 -1.351993 2 C py 88 -1.268263 3 Cl dyz
14 1.138618 1 C s 93 -1.122180 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660409D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.127753 9 H s 14 2.628950 1 C s
109 -2.618488 4 C s 136 -2.507267 6 H s
64 -2.427694 3 Cl s 44 1.354905 2 C px
45 -1.189617 2 C py 13 1.147519 1 C pz
41 1.070947 2 C py 165 -1.022053 9 H s
Vector 127 Occ=0.000000D+00 E= 2.675974D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.504455 4 C s 126 3.045493 5 H s
64 2.467816 3 Cl s 136 1.692063 6 H s
80 -1.377942 3 Cl s 101 -1.223764 4 C s
128 -1.141976 5 H s 166 -1.135127 9 H s
108 -1.041687 4 C pz 45 1.008484 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707464D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.411439 1 C s 126 1.980385 5 H s
101 -1.236073 4 C s 146 -1.230892 7 H s
176 -1.203521 10 H s 39 -1.185420 2 C s
104 -1.116580 4 C pz 14 -1.045787 1 C s
156 -1.036421 8 H s 119 -0.912161 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.772092D+00
MO Center= 4.6D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.467611 2 C s 136 2.720645 6 H s
146 -2.513451 7 H s 126 -2.264514 5 H s
176 2.130037 10 H s 106 -2.010952 4 C px
14 -1.936398 1 C s 12 1.814059 1 C py
110 1.665101 4 C px 166 1.534302 9 H s
Vector 130 Occ=0.000000D+00 E= 2.840979D+00
MO Center= -2.4D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.199781 10 H s 14 3.979142 1 C s
43 -3.148454 2 C s 42 2.120091 2 C pz
146 1.878758 7 H s 40 -1.744974 2 C px
44 1.627567 2 C px 166 1.586794 9 H s
41 -1.502401 2 C py 46 -1.491216 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861373D+00
MO Center= -3.4D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.601207 2 C s 14 4.561888 1 C s
136 3.221323 6 H s 156 2.890103 8 H s
176 -2.749828 10 H s 166 2.537880 9 H s
101 -2.506052 4 C s 126 2.128559 5 H s
35 1.749171 2 C s 109 1.686565 4 C s
Vector 132 Occ=0.000000D+00 E= 2.937053D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.804204 8 H s 10 -2.440985 1 C s
126 -2.026370 5 H s 43 -1.733298 2 C s
166 1.642567 9 H s 105 1.411759 4 C s
14 1.367858 1 C s 123 -1.055622 4 C dyz
6 -0.976002 1 C s 164 -0.894263 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021126D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.731219 7 H s 43 2.488076 2 C s
109 -1.982171 4 C s 136 -1.875203 6 H s
105 1.445246 4 C s 12 1.330145 1 C py
10 1.027535 1 C s 126 -0.906495 5 H s
25 -0.808025 1 C dxy 16 -0.752393 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082386D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.454143 2 C s 166 -2.029532 9 H s
28 1.304876 1 C dyz 156 1.230245 8 H s
13 -1.189707 1 C pz 176 1.184395 10 H s
26 0.999153 1 C dxz 42 0.967299 2 C pz
80 -0.886493 3 Cl s 22 -0.838989 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135729D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.697783 2 C s 109 -1.425535 4 C s
14 -1.195581 1 C s 39 -1.200754 2 C s
156 1.120731 8 H s 146 -0.960708 7 H s
26 0.857762 1 C dxz 41 0.812422 2 C py
20 -0.746838 1 C dxz 27 0.669934 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180587D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.275910 2 C s 105 -2.249422 4 C s
126 2.170578 5 H s 123 1.480942 4 C dyz
156 1.216480 8 H s 121 1.078994 4 C dxz
117 -1.068371 4 C dyz 166 1.073654 9 H s
6 -1.057347 1 C s 146 0.950734 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214224D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.372800 1 C s 39 -2.782592 2 C s
176 -1.735723 10 H s 35 1.679347 2 C s
42 -1.587673 2 C pz 53 1.496455 2 C dxx
40 1.259990 2 C px 166 -1.103070 9 H s
123 1.085155 4 C dyz 64 1.045855 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.229963D+00
MO Center= 1.0D-01, -6.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.880923 2 C s 109 -2.322431 4 C s
39 -2.166951 2 C s 35 1.812396 2 C s
156 1.631141 8 H s 64 1.604686 3 Cl s
40 -1.584209 2 C px 41 -1.553059 2 C py
10 -1.450140 1 C s 57 -1.441102 2 C dyz
Vector 139 Occ=0.000000D+00 E= 3.295575D+00
MO Center= 5.2D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.945256 4 C s 10 -3.377351 1 C s
109 -1.547681 4 C s 137 1.272662 6 H s
39 -1.255519 2 C s 11 -1.118861 1 C px
41 1.122350 2 C py 107 1.102583 4 C py
106 -1.095326 4 C px 42 -1.084374 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314853D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.691838 1 C s 39 -3.131109 2 C s
126 -2.658159 5 H s 11 2.574179 1 C px
43 -2.380867 2 C s 40 2.256517 2 C px
6 -1.967035 1 C s 101 1.893694 4 C s
109 1.892872 4 C s 27 -1.707020 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.353395D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.218063 8 H s 39 -1.063478 2 C s
35 0.950460 2 C s 13 -0.891547 1 C pz
6 -0.885367 1 C s 146 0.792769 7 H s
104 0.784545 4 C pz 56 0.770237 2 C dyy
117 0.772795 4 C dyz 53 0.764426 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.399791D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.936013 2 C s 109 -2.515544 4 C s
176 -2.206396 10 H s 42 -2.084794 2 C pz
136 -1.780795 6 H s 41 1.723085 2 C py
10 -1.688415 1 C s 35 1.492829 2 C s
11 -1.479594 1 C px 102 1.353668 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407332D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.319342 2 C s 10 -2.709428 1 C s
40 -2.546431 2 C px 105 -2.139280 4 C s
11 -2.121563 1 C px 101 1.758609 4 C s
126 -1.635714 5 H s 24 -1.453155 1 C dxx
14 1.424563 1 C s 53 1.338879 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429444D+00
MO Center= -9.0D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.656222 2 C s 10 2.548571 1 C s
156 2.533496 8 H s 9 -2.216945 1 C pz
39 -2.056886 2 C s 11 1.794308 1 C px
40 1.683790 2 C px 57 1.672519 2 C dyz
13 -1.481115 1 C pz 166 -1.382577 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450433D+00
MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.110929 2 C py 109 -1.876474 4 C s
12 -1.545013 1 C py 26 -1.492785 1 C dxz
25 -1.365128 1 C dxy 105 1.338511 4 C s
43 1.304233 2 C s 146 1.135385 7 H s
136 -1.123589 6 H s 45 -1.053345 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473424D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.252080 2 C s 109 3.634830 4 C s
43 -3.323601 2 C s 105 -2.994457 4 C s
176 2.846641 10 H s 42 2.443856 2 C pz
41 -2.187853 2 C py 58 -1.780369 2 C dzz
106 1.648214 4 C px 38 1.620970 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539303D+00
MO Center= -2.9D-01, -4.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.443547 2 C dxy 105 2.132889 4 C s
25 1.965391 1 C dxy 39 -1.922674 2 C s
146 1.891653 7 H s 107 1.800609 4 C py
43 -1.438527 2 C s 55 -1.429368 2 C dxz
14 1.207971 1 C s 40 -1.193735 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550344D+00
MO Center= -3.1D-01, -3.6D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.874779 2 C s 156 -2.929492 8 H s
14 -2.845308 1 C s 6 2.701547 1 C s
176 -2.659644 10 H s 40 2.336686 2 C px
29 2.088517 1 C dzz 105 -2.065413 4 C s
166 -2.072859 9 H s 56 1.939229 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565632D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.150638 2 C s 166 2.713851 9 H s
57 2.444793 2 C dyz 176 2.439923 10 H s
28 -2.406799 1 C dyz 39 2.349455 2 C s
105 -2.274376 4 C s 9 2.243521 1 C pz
13 2.076143 1 C pz 126 -1.967333 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584610D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.847674 7 H s 166 -2.561191 9 H s
8 -2.320147 1 C py 55 2.101000 2 C dxz
28 1.916778 1 C dyz 12 -1.665120 1 C py
126 -1.593412 5 H s 25 1.389226 1 C dxy
26 1.210076 1 C dxz 49 -1.127161 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611292D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.849071 2 C s 14 -3.424046 1 C s
136 -2.695008 6 H s 109 -2.663571 4 C s
101 2.555054 4 C s 119 2.311167 4 C dxx
176 -2.267680 10 H s 58 1.936692 2 C dzz
54 1.816285 2 C dxy 126 -1.738259 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687081D+00
MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.273150 2 C dxy 120 2.119152 4 C dxy
136 1.973864 6 H s 102 -1.924501 4 C px
123 -1.831759 4 C dyz 146 -1.834098 7 H s
126 -1.736626 5 H s 119 -1.441130 4 C dxx
122 1.112809 4 C dyy 176 -1.083113 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738321D+00
MO Center= -1.3D+00, -6.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.779354 2 C s 136 1.566653 6 H s
102 -1.407504 4 C px 120 1.187589 4 C dxy
109 1.165302 4 C s 123 -1.095612 4 C dyz
119 -0.980257 4 C dxx 146 -0.877775 7 H s
126 -0.800317 5 H s 105 -0.791366 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847484D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.750753 2 C s 39 0.834707 2 C s
25 -0.813347 1 C dxy 176 -0.754448 10 H s
109 -0.701268 4 C s 136 0.629925 6 H s
129 0.572692 5 H px 102 -0.569811 4 C px
119 -0.558777 4 C dxx 132 -0.534212 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873532D+00
MO Center= -1.7D-01, -1.0D+00, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.933327 1 C s 109 -1.302220 4 C s
43 -1.233753 2 C s 105 1.174620 4 C s
11 -1.071994 1 C px 57 0.997833 2 C dyz
157 -0.980393 8 H s 15 0.900628 1 C px
136 -0.881157 6 H s 40 -0.848262 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885792D+00
MO Center= -3.2D-02, -1.5D+00, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.099303 2 C s 109 -1.303321 4 C s
80 -1.274721 3 Cl s 46 1.222335 2 C pz
39 -0.935019 2 C s 110 0.909206 4 C px
11 -0.877593 1 C px 44 -0.844561 2 C px
136 -0.788990 6 H s 121 -0.777498 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888340D+00
MO Center= 9.7D-01, -1.8D+00, -1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.760112 2 C s 39 1.732303 2 C s
10 -1.033736 1 C s 141 0.939765 6 H pz
109 -0.857873 4 C s 144 -0.826843 6 H pz
64 -0.820199 3 Cl s 80 -0.770761 3 Cl s
108 0.722933 4 C pz 127 -0.644869 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940533D+00
MO Center= -1.1D+00, -2.9D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.065225 6 H s 42 1.001626 2 C pz
109 -0.992090 4 C s 46 0.858598 2 C pz
64 -0.829826 3 Cl s 176 0.821542 10 H s
39 0.810087 2 C s 40 -0.803576 2 C px
177 0.806575 10 H s 119 -0.795105 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961068D+00
MO Center= -9.2D-01, -5.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.205187 1 C s 43 -1.824054 2 C s
39 -1.122465 2 C s 11 -1.112733 1 C px
126 -1.065006 5 H s 105 0.948026 4 C s
44 0.925989 2 C px 64 0.924163 3 Cl s
6 0.913362 1 C s 55 0.904131 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003713D+00
MO Center= -3.6D-01, 6.4D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.874775 2 C s 41 1.259489 2 C py
40 1.248398 2 C px 14 -1.213533 1 C s
166 0.826731 9 H s 10 0.713661 1 C s
64 -0.698455 3 Cl s 119 0.661650 4 C dxx
120 -0.649999 4 C dxy 136 -0.651306 6 H s
Vector 161 Occ=0.000000D+00 E= 4.013865D+00
MO Center= -5.1D-01, -8.2D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.538945 2 C s 105 -1.721721 4 C s
43 -1.567520 2 C s 14 1.250064 1 C s
107 -1.021095 4 C py 13 0.857960 1 C pz
101 0.860695 4 C s 35 -0.831516 2 C s
109 0.774912 4 C s 122 0.683320 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044640D+00
MO Center= -1.1D+00, -4.0D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.003311 4 C s 39 -1.559742 2 C s
42 -1.009541 2 C pz 12 0.952531 1 C py
107 0.904175 4 C py 106 -0.813544 4 C px
28 0.792389 1 C dyz 54 -0.742914 2 C dxy
101 -0.728168 4 C s 160 0.671067 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052673D+00
MO Center= -4.9D-01, -6.9D-02, -9.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.022003 4 C s 41 1.788477 2 C py
10 -1.493408 1 C s 40 -1.188192 2 C px
43 -1.015069 2 C s 182 0.830452 10 H px
107 0.780728 4 C py 179 -0.746907 10 H px
13 -0.741629 1 C pz 39 -0.702404 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086603D+00
MO Center= -5.3D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.073811 2 C s 105 -2.466485 4 C s
10 -1.547974 1 C s 107 -1.493035 4 C py
12 1.117924 1 C py 106 1.079116 4 C px
35 -0.918959 2 C s 41 -0.904247 2 C py
101 0.729340 4 C s 119 0.703019 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.175951D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.989155 2 C s 105 -2.789476 4 C s
126 1.535323 5 H s 10 -1.506883 1 C s
121 1.439063 4 C dxz 11 -1.416823 1 C px
136 1.317539 6 H s 103 1.174658 4 C py
55 -1.002203 2 C dxz 57 -0.955612 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204171D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.286072 2 C s 64 -2.359830 3 Cl s
109 -2.183052 4 C s 136 1.929618 6 H s
39 1.820115 2 C s 10 1.713505 1 C s
14 1.425664 1 C s 119 -1.405893 4 C dxx
105 -1.334456 4 C s 146 -1.134625 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485829D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.664131 2 C s 109 -2.451455 4 C s
80 -2.081306 3 Cl s 14 2.039009 1 C s
64 -1.423562 3 Cl s 177 -1.335333 10 H s
126 -1.192167 5 H s 136 -1.140272 6 H s
6 1.009699 1 C s 105 0.955736 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502658D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.201029 3 Cl s 63 6.666129 3 Cl s
90 -4.325380 3 Cl dxx 93 -4.288531 3 Cl dyy
95 -4.264714 3 Cl dzz 62 -3.703339 3 Cl s
80 -3.484441 3 Cl s 109 3.250918 4 C s
84 -3.155126 3 Cl dxx 87 -3.151043 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747966D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.182004 2 C s 36 -1.503297 2 C px
7 -1.262603 1 C px 64 1.201557 3 Cl s
80 -1.175895 3 Cl s 40 -1.071159 2 C px
103 1.005500 4 C py 6 -0.942734 1 C s
14 -0.903448 1 C s 24 -0.906903 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885344D+00
MO Center= 2.6D-01, -1.3D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.647014 2 C s 14 -1.623947 1 C s
109 -1.223732 4 C s 103 -1.024245 4 C py
127 0.988696 5 H s 37 -0.860678 2 C py
114 0.846976 4 C dxy 80 -0.811206 3 Cl s
104 0.797791 4 C pz 110 0.771554 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917144D+00
MO Center= 5.2D-01, -9.0D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.348547 2 C s 14 -1.196397 1 C s
177 -1.080478 10 H s 110 -1.043364 4 C px
137 1.016708 6 H s 102 0.998300 4 C px
46 -0.973987 2 C pz 37 -0.904402 2 C py
178 -0.886232 10 H s 56 0.854699 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968423D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.400424 4 C s 166 -1.152593 9 H s
22 1.130833 1 C dyz 9 -1.118317 1 C pz
64 1.103370 3 Cl s 126 0.971889 5 H s
8 -0.918866 1 C py 55 -0.854102 2 C dxz
176 -0.807179 10 H s 80 -0.721468 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988345D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.524252 2 C s 109 -2.142082 4 C s
8 1.168676 1 C py 54 1.080067 2 C dxy
146 -1.080879 7 H s 9 -0.941697 1 C pz
150 0.828138 7 H py 39 -0.800647 2 C s
55 -0.784376 2 C dxz 156 0.749402 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594405D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.819980 4 C s 39 5.672831 2 C s
105 4.202591 4 C s 43 -3.837388 2 C s
35 3.256885 2 C s 113 -2.610324 4 C dxx
116 -2.619273 4 C dyy 118 -2.609780 4 C dzz
14 1.944910 1 C s 50 -1.890730 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693028D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.244632 1 C s 6 6.119508 1 C s
39 3.405153 2 C s 18 -2.943332 1 C dxx
21 -2.936427 1 C dyy 23 -2.941292 1 C dzz
43 -2.416609 2 C s 27 -2.351625 1 C dyy
24 -2.295295 1 C dxx 29 -2.267226 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736437D+00
MO Center= -6.9D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.490865 2 C s 105 -4.895366 4 C s
10 -4.121241 1 C s 35 4.134258 2 C s
101 -3.337207 4 C s 52 -2.339286 2 C dzz
50 -2.312057 2 C dyy 47 -2.288633 2 C dxx
58 -2.293715 2 C dzz 6 -2.182265 1 C s
Vector 177 Occ=0.000000D+00 E= 1.418018D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062150 3 Cl s 63 4.921828 3 Cl s
61 -3.140455 3 Cl s 84 -2.625840 3 Cl dxx
87 -2.628369 3 Cl dyy 89 -2.628063 3 Cl dzz
90 -2.041638 3 Cl dxx 93 -2.028188 3 Cl dyy
95 -2.029452 3 Cl dzz 109 1.531587 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582262D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.622269 3 Cl pz 67 2.600946 3 Cl pz
69 -2.245555 3 Cl py 66 -2.227172 3 Cl py
73 -1.869067 3 Cl pz 43 1.702300 2 C s
72 1.598690 3 Cl py 109 -1.083609 4 C s
76 1.016668 3 Cl pz 75 -0.870855 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584397D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235398 3 Cl px 65 3.209558 3 Cl px
71 -2.307540 3 Cl px 74 1.259439 3 Cl px
69 -1.026308 3 Cl py 66 -1.018229 3 Cl py
72 0.733406 3 Cl py 70 -0.663473 3 Cl pz
67 -0.658275 3 Cl pz 77 -0.600359 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682249D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488441 3 Cl py 69 2.485547 3 Cl py
67 2.214147 3 Cl pz 70 2.211418 3 Cl pz
39 1.961637 2 C s 72 -1.919274 3 Cl py
73 -1.709748 3 Cl pz 43 -1.367268 2 C s
75 1.348997 3 Cl py 65 1.241864 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444173D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.050169 4 C s 101 5.621746 4 C s
39 5.288278 2 C s 97 -3.992820 4 C s
43 -3.839085 2 C s 116 -2.439787 4 C dyy
118 -2.431984 4 C dzz 113 -2.408416 4 C dxx
14 2.374451 1 C s 96 2.259322 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482734D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.643908 1 C s 6 5.473615 1 C s
2 -4.171276 1 C s 39 3.390628 2 C s
105 -3.138952 4 C s 24 -2.589331 1 C dxx
18 -2.561745 1 C dxx 21 -2.535843 1 C dyy
23 -2.546812 1 C dzz 27 -2.528866 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523877D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.496976 2 C s 10 -5.210971 1 C s
105 -4.867592 4 C s 35 4.094497 2 C s
43 -4.009556 2 C s 31 -3.926733 2 C s
58 -3.048996 2 C dzz 53 -2.925772 2 C dxx
56 -2.910985 2 C dyy 109 2.894936 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767051 3 Cl s
59 -1.555155 3 Cl s 64 1.134132 3 Cl s
63 1.098652 3 Cl s 62 0.780893 3 Cl s
84 -0.620474 3 Cl dxx 87 -0.620999 3 Cl dyy
89 -0.620876 3 Cl dzz 90 -0.452846 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006711D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959595D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451132 2 C s
39 0.093506 2 C s 43 -0.037628 2 C s
35 0.026498 2 C s 53 -0.026319 2 C dxx
56 -0.025731 2 C dyy 58 -0.025322 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.906953D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451529 4 C s
105 0.061269 4 C s 101 0.035483 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894593D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451073 1 C s
10 0.070537 1 C s 6 0.035354 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163496D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612591 3 Cl s 61 0.499432 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988987D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.836913 3 Cl py 67 0.828942 3 Cl pz
65 0.360398 3 Cl px 69 0.225795 3 Cl py
70 0.223639 3 Cl pz 68 0.097232 3 Cl px
72 0.037075 3 Cl py 73 0.036731 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979312D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.852049 3 Cl py 65 -0.692253 3 Cl px
67 -0.559249 3 Cl pz 69 0.229805 3 Cl py
68 -0.186705 3 Cl px 70 -0.150831 3 Cl pz
72 0.037488 3 Cl py 71 -0.030450 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979031D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953322 3 Cl px 67 -0.719594 3 Cl pz
66 0.302221 3 Cl py 68 0.257115 3 Cl px
70 -0.194076 3 Cl pz 69 0.081511 3 Cl py
71 0.041917 3 Cl px 73 -0.031650 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.741068D-01
MO Center= 7.1D-02, 9.9D-02, -7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438305 3 Cl s 35 0.330034 2 C s
62 -0.243669 3 Cl s 6 0.164778 1 C s
64 0.155693 3 Cl s 101 0.145283 4 C s
61 -0.135934 3 Cl s 31 -0.111769 2 C s
30 -0.075779 2 C s 105 0.073786 4 C s
Vector 10 Occ=1.000000D+00 E=-6.850004D-01
MO Center= -9.6D-02, 2.3D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547467 3 Cl s 62 -0.301897 3 Cl s
6 -0.244784 1 C s 64 0.223352 3 Cl s
35 -0.178023 2 C s 61 -0.167202 3 Cl s
101 -0.139073 4 C s 43 0.106925 2 C s
2 0.088351 1 C s 60 0.081417 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238634D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324407 4 C s 6 0.310329 1 C s
105 -0.131598 4 C s 97 0.116784 4 C s
10 0.113293 1 C s 2 -0.110766 1 C s
36 -0.103016 2 C px 63 0.102511 3 Cl s
35 -0.099260 2 C s 136 -0.081964 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242285D-01
MO Center= 9.9D-03, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314760 2 C s 101 -0.233315 4 C s
63 -0.146499 3 Cl s 6 -0.141209 1 C s
176 0.130898 10 H s 126 -0.123128 5 H s
175 0.107045 10 H s 64 -0.103791 3 Cl s
31 -0.096304 2 C s 105 -0.096738 4 C s
Vector 13 Occ=1.000000D+00 E=-4.361616D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181835 6 H s 102 0.163322 4 C px
38 -0.151848 2 C pz 98 0.122899 4 C px
135 0.114328 6 H s 176 0.114310 10 H s
9 -0.105612 1 C pz 146 0.103945 7 H s
34 -0.103370 2 C pz 35 -0.098729 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037289D-01
MO Center= -6.7D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180642 1 C py 37 0.167560 2 C py
166 -0.167439 9 H s 64 -0.135001 3 Cl s
76 -0.133747 3 Cl pz 4 0.127393 1 C py
165 -0.115232 9 H s 74 -0.113427 3 Cl px
75 -0.113156 3 Cl py 63 -0.112482 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912642D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183244 5 H s 36 0.167934 2 C px
103 0.161511 4 C py 156 0.151017 8 H s
7 -0.145832 1 C px 9 0.121311 1 C pz
125 -0.119099 5 H s 99 0.116992 4 C py
75 -0.114027 3 Cl py 32 0.110792 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438496D-01
MO Center= -2.6D-01, -6.3D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.175933 2 C px 136 0.168455 6 H s
7 0.167106 1 C px 102 0.148021 4 C px
75 0.127463 3 Cl py 9 0.121411 1 C pz
126 -0.117958 5 H s 32 -0.116536 2 C px
40 -0.115661 2 C px 146 -0.114745 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369087D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170048 1 C py 156 -0.156886 8 H s
76 0.152443 3 Cl pz 146 0.152400 7 H s
37 -0.150636 2 C py 43 -0.135285 2 C s
4 0.122324 1 C py 12 0.121998 1 C py
176 -0.122092 10 H s 103 0.118417 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262956D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.231715 3 Cl py 166 -0.160375 9 H s
66 -0.148903 3 Cl py 76 0.148817 3 Cl pz
38 -0.141582 2 C pz 9 0.138905 1 C pz
78 0.117713 3 Cl py 8 0.115505 1 C py
42 -0.115388 2 C pz 72 0.110220 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578542D-01
MO Center= 4.8D-01, 8.3D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.355848 3 Cl px 75 -0.313229 3 Cl py
76 0.261327 3 Cl pz 77 0.235510 3 Cl px
65 -0.220315 3 Cl px 78 -0.213930 3 Cl py
66 0.194099 3 Cl py 79 0.169889 3 Cl pz
71 0.164536 3 Cl px 67 -0.162118 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532644D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.395728 3 Cl px 76 -0.335574 3 Cl pz
77 0.264581 3 Cl px 65 -0.244997 3 Cl px
79 -0.225739 3 Cl pz 67 0.207598 3 Cl pz
71 0.183237 3 Cl px 75 0.163438 3 Cl py
73 -0.155225 3 Cl pz 176 -0.115286 10 H s
Vector 21 Occ=0.000000D+00 E=-1.349217D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.451545 2 C s 80 -0.381491 3 Cl s
108 0.279808 4 C pz 75 0.264018 3 Cl py
104 0.255370 4 C pz 78 0.222301 3 Cl py
46 0.190934 2 C pz 107 0.183106 4 C py
100 0.174569 4 C pz 66 -0.158901 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.265235D-02
MO Center= 2.2D-01, 9.4D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.883402 2 C s 80 -1.236519 3 Cl s
178 -0.895809 10 H s 14 0.807567 1 C s
45 0.731872 2 C py 39 0.507491 2 C s
158 -0.507955 8 H s 44 0.441419 2 C px
148 -0.415139 7 H s 83 0.392901 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.576109D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.587749 1 C s 43 -1.817250 2 C s
109 1.509757 4 C s 168 -1.198983 9 H s
178 -0.824009 10 H s 46 -0.813506 2 C pz
80 0.695510 3 Cl s 128 -0.666535 5 H s
148 -0.663559 7 H s 44 0.572828 2 C px
Vector 24 Occ=0.000000D+00 E= 4.252372D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.736470 1 C s 43 -2.612985 2 C s
178 2.360111 10 H s 158 -1.429354 8 H s
128 -1.323325 5 H s 46 0.877920 2 C pz
138 0.726219 6 H s 177 0.544402 10 H s
45 -0.527020 2 C py 110 -0.467305 4 C px
Vector 25 Occ=0.000000D+00 E= 7.740870D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.582762 1 C s 109 -2.548488 4 C s
138 2.014549 6 H s 128 1.397013 5 H s
148 -1.226712 7 H s 43 -0.721524 2 C s
168 -0.630558 9 H s 110 -0.567596 4 C px
178 -0.527975 10 H s 158 -0.522023 8 H s
Vector 26 Occ=0.000000D+00 E= 2.757775D-02
MO Center= -1.4D+00, 5.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.973393 9 H s 148 -2.505579 7 H s
16 1.080663 1 C py 128 0.984676 5 H s
138 -0.967431 6 H s 44 -0.946137 2 C px
158 -0.892011 8 H s 43 -0.782623 2 C s
14 -0.596892 1 C s 17 0.520875 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.495470D-02
MO Center= -1.2D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.294614 2 C s 14 -4.678381 1 C s
109 -3.922535 4 C s 138 3.509373 6 H s
178 -2.909086 10 H s 128 -2.384187 5 H s
46 -1.539738 2 C pz 112 1.537222 4 C pz
15 -1.492978 1 C px 168 1.434637 9 H s
Vector 28 Occ=0.000000D+00 E= 4.370909D-02
MO Center= -9.3D-01, -8.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.912650 2 C s 128 3.841822 5 H s
158 -3.471440 8 H s 109 -3.441657 4 C s
148 3.320107 7 H s 138 -3.045066 6 H s
110 2.724947 4 C px 16 -1.745499 1 C py
44 -1.521454 2 C px 46 1.094407 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.580310D-02
MO Center= 1.5D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.063066 2 C s 109 -6.973445 4 C s
14 -5.929239 1 C s 168 -3.721117 9 H s
178 3.112845 10 H s 46 2.566338 2 C pz
158 2.405771 8 H s 17 -2.297386 1 C pz
15 -2.240722 1 C px 44 -2.098246 2 C px
Vector 30 Occ=0.000000D+00 E= 6.978309D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.674108 2 C s 109 -8.015351 4 C s
14 -6.695669 1 C s 45 -4.303186 2 C py
158 2.352299 8 H s 16 2.296197 1 C py
111 -2.247212 4 C py 178 2.067375 10 H s
44 -1.877650 2 C px 110 1.754880 4 C px
Vector 31 Occ=0.000000D+00 E= 7.327172D-02
MO Center= -3.8D-01, 2.3D-02, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.795194 2 C s 14 -8.653947 1 C s
44 -4.504074 2 C px 15 -3.571569 1 C px
80 -2.923621 3 Cl s 178 2.446144 10 H s
46 2.415488 2 C pz 128 2.060462 5 H s
110 1.724656 4 C px 138 -1.404554 6 H s
Vector 32 Occ=0.000000D+00 E= 8.463231D-02
MO Center= -2.4D-01, 1.3D-02, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.392006 2 C s 109 -9.418464 4 C s
14 -5.419160 1 C s 45 -3.891357 2 C py
111 -2.546422 4 C py 138 -2.485139 6 H s
178 2.204831 10 H s 110 2.146390 4 C px
168 2.100249 9 H s 46 1.958495 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.170063D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.375319 4 C s 14 4.095152 1 C s
44 3.109084 2 C px 45 -2.258860 2 C py
128 2.200742 5 H s 43 -1.625026 2 C s
105 -1.369062 4 C s 158 -1.138493 8 H s
111 0.990378 4 C py 148 0.938617 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063156D-01
MO Center= -5.2D-02, 1.4D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.361173 4 C s 46 -5.951008 2 C pz
43 -3.940365 2 C s 45 3.789240 2 C py
80 3.280664 3 Cl s 178 -3.201583 10 H s
17 2.769310 1 C pz 158 -2.518324 8 H s
15 -2.000864 1 C px 138 -1.765616 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093448D-01
MO Center= -7.0D-01, -1.8D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.511488 1 C s 109 -6.972553 4 C s
43 -6.225220 2 C s 45 -5.709392 2 C py
44 4.428612 2 C px 80 3.589604 3 Cl s
15 3.034878 1 C px 111 -2.743686 4 C py
148 -2.189318 7 H s 112 2.019290 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127325D-01
MO Center= 4.3D-02, -5.0D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.395919 2 C s 109 -15.805308 4 C s
44 7.553142 2 C px 14 6.629178 1 C s
80 -5.658771 3 Cl s 111 -4.904731 4 C py
46 4.250573 2 C pz 158 2.573653 8 H s
17 -2.320116 1 C pz 15 2.249155 1 C px
Vector 37 Occ=0.000000D+00 E= 1.157183D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.945173 2 C s 80 -6.008098 3 Cl s
46 3.641394 2 C pz 15 -2.549935 1 C px
128 2.427996 5 H s 105 -2.386758 4 C s
109 -2.298534 4 C s 168 -2.268322 9 H s
82 2.236326 3 Cl py 14 -2.222924 1 C s
Vector 38 Occ=0.000000D+00 E= 1.204533D-01
MO Center= 5.3D-01, -4.4D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.833429 4 C s 43 9.557420 2 C s
44 4.496257 2 C px 111 -3.857179 4 C py
178 -2.554683 10 H s 158 2.316851 8 H s
16 2.295130 1 C py 80 -2.297708 3 Cl s
46 2.046220 2 C pz 14 1.925761 1 C s
Vector 39 Occ=0.000000D+00 E= 1.264774D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.072204 1 C s 43 -6.468063 2 C s
44 4.048735 2 C px 128 -4.023363 5 H s
178 3.961954 10 H s 158 -3.207520 8 H s
110 -2.563766 4 C px 111 -2.369645 4 C py
148 -2.141377 7 H s 46 2.059128 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310892D-01
MO Center= 2.9D-01, -1.5D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.765871 5 H s 138 4.769719 6 H s
15 -3.998490 1 C px 111 3.902038 4 C py
148 -3.564921 7 H s 44 -3.511224 2 C px
14 -3.370921 1 C s 110 -2.945257 4 C px
158 -2.952128 8 H s 16 2.183925 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413544D-01
MO Center= 6.6D-01, -9.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.512654 4 C s 43 -8.531081 2 C s
14 -7.825679 1 C s 44 -7.779098 2 C px
138 -6.092414 6 H s 178 6.101600 10 H s
46 5.497941 2 C pz 112 -4.703343 4 C pz
128 4.547951 5 H s 111 3.786116 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437692D-01
MO Center= -7.9D-01, -7.5D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.371215 1 C s 43 -28.482991 2 C s
15 7.969696 1 C px 44 6.646666 2 C px
138 -4.655656 6 H s 128 4.484548 5 H s
110 3.878539 4 C px 105 2.647706 4 C s
109 -1.649069 4 C s 158 -1.636056 8 H s
Vector 43 Occ=0.000000D+00 E= 1.491746D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.345397 4 C s 43 -10.586697 2 C s
168 6.475387 9 H s 110 -6.373033 4 C px
148 -6.199758 7 H s 46 -5.852099 2 C pz
16 5.207109 1 C py 138 4.964136 6 H s
128 -4.670837 5 H s 178 -3.454560 10 H s
Vector 44 Occ=0.000000D+00 E= 1.555266D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.859868 2 C s 109 -17.647437 4 C s
14 -13.134754 1 C s 158 -7.265090 8 H s
80 -6.691786 3 Cl s 17 5.223888 1 C pz
168 5.233592 9 H s 148 3.959793 7 H s
110 3.811155 4 C px 44 -3.602283 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662058D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.469278 2 C s 109 -17.199626 4 C s
14 -7.709334 1 C s 45 -5.774593 2 C py
46 5.291663 2 C pz 178 4.387016 10 H s
111 -4.159550 4 C py 80 -2.496969 3 Cl s
128 -2.271491 5 H s 158 2.130438 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840803D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.201211 2 C s 14 18.499146 1 C s
44 9.951806 2 C px 80 6.289746 3 Cl s
45 -4.927728 2 C py 15 4.850948 1 C px
128 -3.414512 5 H s 110 -3.349815 4 C px
112 3.281503 4 C pz 109 -2.826829 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938531D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.149574 2 C s 109 -21.084730 4 C s
14 -17.457914 1 C s 110 8.181682 4 C px
46 6.577002 2 C pz 45 -5.816977 2 C py
44 -5.269781 2 C px 138 -5.014505 6 H s
15 -4.497146 1 C px 111 -4.238641 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197416D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.773157 4 C s 80 -17.325715 3 Cl s
45 9.879978 2 C py 43 -6.833551 2 C s
46 4.498178 2 C pz 111 4.251592 4 C py
82 3.896895 3 Cl py 168 3.677563 9 H s
83 3.604354 3 Cl pz 64 3.235188 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.396908D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.038986 2 C s 109 -12.545499 4 C s
44 7.762840 2 C px 80 -7.143793 3 Cl s
14 -6.720600 1 C s 111 -5.334977 4 C py
128 -4.758430 5 H s 112 4.365734 4 C pz
177 -3.651192 10 H s 110 -3.497711 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543357D-01
MO Center= -6.0D-01, -2.0D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.313241 2 C s 14 -21.907690 1 C s
109 -11.902207 4 C s 10 -7.751945 1 C s
39 7.115568 2 C s 178 -4.426721 10 H s
148 4.387464 7 H s 105 -3.492042 4 C s
147 3.362970 7 H s 157 2.877448 8 H s
Vector 51 Occ=0.000000D+00 E= 2.591407D-01
MO Center= 1.3D-01, -8.7D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.928180 4 C s 14 -11.007592 1 C s
110 -9.515516 4 C px 46 -7.587498 2 C pz
138 6.435325 6 H s 45 4.862345 2 C py
15 -4.558903 1 C px 178 -4.410928 10 H s
137 3.750239 6 H s 111 3.423612 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972400D-01
MO Center= -6.1D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.038017 2 C s 109 -19.103631 4 C s
80 -17.837578 3 Cl s 46 7.157254 2 C pz
14 5.408013 1 C s 157 -5.012803 8 H s
177 -4.933426 10 H s 111 -4.232381 4 C py
110 3.570754 4 C px 167 -3.478211 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565252D-01
MO Center= -3.9D-01, -6.9D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.566868 2 C s 10 -6.366018 1 C s
14 -5.144014 1 C s 105 3.947771 4 C s
44 -3.755699 2 C px 80 -3.668563 3 Cl s
109 -3.435320 4 C s 110 3.048046 4 C px
46 2.801812 2 C pz 6 2.252998 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658536D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.654355 2 C s 105 -6.285005 4 C s
80 -4.817909 3 Cl s 109 -4.022380 4 C s
46 3.332040 2 C pz 14 -2.233890 1 C s
82 2.238687 3 Cl py 101 2.210184 4 C s
45 -1.970330 2 C py 44 -1.870958 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883660D-01
MO Center= 1.7D-01, 7.2D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.059340 2 C s 46 4.243822 2 C pz
43 -4.033264 2 C s 14 3.947668 1 C s
178 3.723617 10 H s 64 -3.420240 3 Cl s
105 -2.984457 4 C s 110 2.719867 4 C px
138 -2.662781 6 H s 44 -2.636656 2 C px
Vector 56 Occ=0.000000D+00 E= 4.002051D-01
MO Center= -2.5D-01, -1.8D-01, -6.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552431 2 C s 109 -14.155070 4 C s
110 4.900846 4 C px 128 3.837158 5 H s
46 3.068676 2 C pz 80 -3.018256 3 Cl s
158 -2.973783 8 H s 39 -2.934361 2 C s
17 2.873606 1 C pz 157 -2.876334 8 H s
Vector 57 Occ=0.000000D+00 E= 4.009114D-01
MO Center= -5.8D-01, -6.8D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.838894 4 C s 10 7.061822 1 C s
45 4.043676 2 C py 147 -3.547741 7 H s
43 -3.220656 2 C s 111 3.206910 4 C py
80 -3.081211 3 Cl s 128 2.979331 5 H s
137 -2.897692 6 H s 112 -2.789819 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177574D-01
MO Center= 3.6D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.643739 2 C s 14 9.558574 1 C s
109 6.891307 4 C s 39 5.466859 2 C s
10 -4.625613 1 C s 46 -3.551766 2 C pz
44 2.804103 2 C px 105 -2.617926 4 C s
178 -2.341510 10 H s 64 -2.015519 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.298926D-01
MO Center= -2.4D-01, 1.6D-01, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.716588 4 C s 14 -8.671242 1 C s
10 5.414496 1 C s 44 -4.740278 2 C px
43 -2.933320 2 C s 105 -2.811257 4 C s
45 2.348835 2 C py 15 -2.157187 1 C px
80 1.804029 3 Cl s 40 1.784464 2 C px
Vector 60 Occ=0.000000D+00 E= 4.410819D-01
MO Center= 6.5D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.841899 2 C s 105 -4.997194 4 C s
109 3.347221 4 C s 10 -2.215169 1 C s
46 -1.999109 2 C pz 35 -1.864517 2 C s
177 -1.865070 10 H s 178 -1.686432 10 H s
138 -1.491216 6 H s 101 1.374741 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460064D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.273753 2 C s 14 -12.779116 1 C s
109 -6.200916 4 C s 80 -4.172426 3 Cl s
44 -4.100502 2 C px 46 3.730423 2 C pz
105 -3.083456 4 C s 15 -2.781476 1 C px
39 -2.766808 2 C s 178 1.975968 10 H s
Vector 62 Occ=0.000000D+00 E= 4.579907D-01
MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.724144 2 C s 14 -4.959002 1 C s
80 -4.191154 3 Cl s 109 -4.103722 4 C s
10 -3.761127 1 C s 128 -2.316864 5 H s
111 -2.188015 4 C py 177 -2.158411 10 H s
178 -2.083174 10 H s 17 1.994767 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619233D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.073118 2 C s 46 -5.310491 2 C pz
109 5.022148 4 C s 14 -4.733962 1 C s
43 -4.254804 2 C s 45 3.338722 2 C py
178 -3.055661 10 H s 138 2.551719 6 H s
110 -2.467112 4 C px 64 2.316376 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900493D-01
MO Center= -8.1D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.408016 2 C s 80 -5.113144 3 Cl s
105 -4.196214 4 C s 46 3.998333 2 C pz
110 3.928285 4 C px 138 -3.710235 6 H s
16 -2.919155 1 C py 178 2.620581 10 H s
148 1.877793 7 H s 39 1.767047 2 C s
Vector 65 Occ=0.000000D+00 E= 4.992045D-01
MO Center= -4.6D-01, -9.9D-01, -7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.100605 1 C s 39 -10.917527 2 C s
6 -3.252428 1 C s 167 -2.971396 9 H s
35 2.900326 2 C s 177 2.644290 10 H s
127 -2.172493 5 H s 46 1.972680 2 C pz
105 1.978273 4 C s 27 -1.781709 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.096072D-01
MO Center= 3.6D-02, -7.7D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.594279 4 C s 39 4.411984 2 C s
80 -3.616606 3 Cl s 101 -3.058274 4 C s
109 -2.945674 4 C s 14 2.582979 1 C s
64 2.154952 3 Cl s 128 1.876156 5 H s
122 -1.786241 4 C dyy 137 -1.743441 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189677D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.780851 2 C s 14 -8.065670 1 C s
39 -6.680783 2 C s 80 -2.899867 3 Cl s
13 2.798882 1 C pz 44 -2.696053 2 C px
158 2.550086 8 H s 167 2.503567 9 H s
110 2.151227 4 C px 147 2.043117 7 H s
Vector 68 Occ=0.000000D+00 E= 5.267973D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.863442 1 C s 43 -5.829925 2 C s
39 -4.092141 2 C s 148 3.113031 7 H s
147 -2.715887 7 H s 177 2.411814 10 H s
105 2.341968 4 C s 12 2.303406 1 C py
6 -2.227233 1 C s 15 1.586686 1 C px
Vector 69 Occ=0.000000D+00 E= 5.307720D-01
MO Center= 4.1D-01, -9.4D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.822598 1 C s 109 -4.750627 4 C s
105 4.294794 4 C s 10 -3.959328 1 C s
39 3.013907 2 C s 137 -3.019185 6 H s
40 -2.920579 2 C px 44 2.540836 2 C px
11 -2.322862 1 C px 15 2.110625 1 C px
Vector 70 Occ=0.000000D+00 E= 5.424140D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.575921 4 C s 80 -4.704134 3 Cl s
109 2.804878 4 C s 64 2.709635 3 Cl s
39 -2.604900 2 C s 127 -2.555918 5 H s
12 2.103375 1 C py 41 1.982857 2 C py
44 1.713777 2 C px 43 1.640228 2 C s
Vector 71 Occ=0.000000D+00 E= 5.486106D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.152622 2 C s 39 7.939507 2 C s
80 -7.062981 3 Cl s 109 -4.667591 4 C s
105 -3.715634 4 C s 11 -3.544880 1 C px
44 3.266711 2 C px 177 -3.271538 10 H s
128 -2.678322 5 H s 111 -2.576024 4 C py
Vector 72 Occ=0.000000D+00 E= 5.570390D-01
MO Center= -1.8D-01, -8.0D-01, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.683915 2 C s 109 -9.844417 4 C s
14 -9.763864 1 C s 64 -4.758151 3 Cl s
10 -3.415075 1 C s 15 -2.688957 1 C px
45 -2.267053 2 C py 105 -2.087091 4 C s
107 -2.077270 4 C py 44 -1.997399 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650977D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.464685 2 C s 14 -17.300799 1 C s
39 8.815292 2 C s 109 -8.508453 4 C s
10 -5.436216 1 C s 177 -5.265293 10 H s
105 -3.693984 4 C s 64 -3.413752 3 Cl s
15 -2.982157 1 C px 178 -2.636560 10 H s
Vector 74 Occ=0.000000D+00 E= 5.925275D-01
MO Center= 2.5D-01, -1.2D+00, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.079529 1 C s 44 5.587835 2 C px
39 4.748019 2 C s 110 -4.241436 4 C px
137 3.949896 6 H s 127 -3.824537 5 H s
46 -3.783613 2 C pz 177 -3.561765 10 H s
109 -3.133924 4 C s 112 2.942736 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.929257D-01
MO Center= -4.5D-01, -3.8D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.256562 2 C s 109 -16.728768 4 C s
10 7.235823 1 C s 64 -6.588052 3 Cl s
157 -4.714687 8 H s 110 4.221517 4 C px
45 -3.978088 2 C py 46 3.394434 2 C pz
167 -3.335137 9 H s 14 3.262653 1 C s
Vector 76 Occ=0.000000D+00 E= 6.219202D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.654229 2 C s 80 -12.650333 3 Cl s
105 -8.745270 4 C s 39 6.297241 2 C s
10 5.307388 1 C s 46 4.394421 2 C pz
45 4.284738 2 C py 157 -3.832224 8 H s
107 -3.647292 4 C py 41 -3.398023 2 C py
Vector 77 Occ=0.000000D+00 E= 6.579640D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.350255 2 C s 109 -15.364558 4 C s
39 -11.794601 2 C s 105 9.523698 4 C s
10 -5.300595 1 C s 80 -4.796268 3 Cl s
14 4.709180 1 C s 46 3.803457 2 C pz
111 -3.805942 4 C py 40 -3.733429 2 C px
Vector 78 Occ=0.000000D+00 E= 6.688854D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.832318 2 C s 39 -14.210505 2 C s
10 10.197599 1 C s 109 -9.826088 4 C s
14 -9.756932 1 C s 40 3.853033 2 C px
35 3.687113 2 C s 105 3.153142 4 C s
44 -3.110470 2 C px 11 2.728589 1 C px
Vector 79 Occ=0.000000D+00 E= 7.123058D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.475384 2 C s 39 -12.651080 2 C s
14 -11.040366 1 C s 10 7.505986 1 C s
105 4.455847 4 C s 109 -4.358629 4 C s
35 3.501340 2 C s 11 2.559958 1 C px
15 -2.481304 1 C px 40 2.105022 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332312D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.204886 2 C s 14 5.095088 1 C s
105 -3.890034 4 C s 43 -3.694532 2 C s
109 3.683487 4 C s 10 -2.372927 1 C s
106 -2.012782 4 C px 80 -1.934889 3 Cl s
147 -1.692316 7 H s 136 1.681954 6 H s
Vector 81 Occ=0.000000D+00 E= 7.686300D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.794922 1 C s 14 -4.472743 1 C s
39 -2.745898 2 C s 105 -2.046817 4 C s
80 1.806534 3 Cl s 6 -1.657883 1 C s
109 1.568755 4 C s 46 -1.313059 2 C pz
11 1.223560 1 C px 110 -1.168640 4 C px
Vector 82 Occ=0.000000D+00 E= 7.728597D-01
MO Center= 1.9D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.717698 2 C s 39 -11.400291 2 C s
64 8.729674 3 Cl s 80 -6.400420 3 Cl s
10 4.776872 1 C s 14 -4.230543 1 C s
63 -3.269643 3 Cl s 35 3.087661 2 C s
90 -1.959582 3 Cl dxx 58 1.846086 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.299127D-01
MO Center= -6.8D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.237230 2 C s 80 -2.434698 3 Cl s
44 1.567666 2 C px 106 1.411712 4 C px
109 -1.402932 4 C s 40 -1.357348 2 C px
136 -1.298545 6 H s 128 -1.239751 5 H s
42 -1.177363 2 C pz 110 -1.071689 4 C px
Vector 84 Occ=0.000000D+00 E= 8.750457D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.005693 4 C px 40 -2.019704 2 C px
136 -1.687418 6 H s 44 1.559862 2 C px
110 -1.469249 4 C px 108 -1.429759 4 C pz
14 1.399383 1 C s 138 1.364776 6 H s
128 -1.223581 5 H s 126 1.180763 5 H s
Vector 85 Occ=0.000000D+00 E= 9.044188D-01
MO Center= 1.9D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.575094 2 C s 109 -6.665374 4 C s
10 -4.632227 1 C s 64 3.401781 3 Cl s
105 3.382260 4 C s 39 -3.118500 2 C s
80 -2.692531 3 Cl s 42 -2.495840 2 C pz
40 -1.773858 2 C px 46 1.709029 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.356761D-01
MO Center= -4.8D-01, -3.4D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.627750 2 C s 42 4.609430 2 C pz
40 -3.677201 2 C px 105 -3.045255 4 C s
41 -2.857746 2 C py 106 2.565505 4 C px
177 2.486171 10 H s 176 2.341343 10 H s
10 -2.105770 1 C s 11 -2.085290 1 C px
Vector 87 Occ=0.000000D+00 E= 9.496032D-01
MO Center= -4.8D-01, -7.2D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.991754 2 C s 105 -4.703037 4 C s
43 -4.564208 2 C s 41 -2.747219 2 C py
14 2.678328 1 C s 109 2.556460 4 C s
10 -2.373820 1 C s 46 -2.321911 2 C pz
110 -2.170577 4 C px 64 1.866811 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.787765D-01
MO Center= -4.5D-03, -5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.458584 3 Cl s 39 5.080958 2 C s
14 3.154781 1 C s 35 -2.070384 2 C s
63 1.892110 3 Cl s 43 -1.736015 2 C s
41 1.532069 2 C py 58 -1.530374 2 C dzz
177 -1.534636 10 H s 105 1.393203 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005674D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.712010 2 C s 105 -3.665459 4 C s
39 3.466842 2 C s 109 -2.712207 4 C s
12 -2.312471 1 C py 80 -1.637040 3 Cl s
146 1.613871 7 H s 64 -1.548817 3 Cl s
101 1.412524 4 C s 16 1.289902 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025642D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.407618 1 C s 64 2.115187 3 Cl s
109 -2.042537 4 C s 10 -1.772401 1 C s
43 -1.780963 2 C s 41 1.481578 2 C py
12 -1.352753 1 C py 128 1.307156 5 H s
40 -1.284773 2 C px 105 1.169523 4 C s
Vector 91 Occ=0.000000D+00 E= 1.086121D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.096184 2 C s 13 -4.002896 1 C pz
42 3.695935 2 C pz 10 -3.663290 1 C s
39 3.236403 2 C s 14 -2.769170 1 C s
64 -2.077202 3 Cl s 166 -1.913973 9 H s
6 1.770792 1 C s 17 1.700537 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103433D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.702844 2 C s 43 6.642724 2 C s
14 -4.769595 1 C s 105 -4.331517 4 C s
41 -3.343433 2 C py 64 -3.199634 3 Cl s
44 -2.604004 2 C px 40 2.339012 2 C px
12 2.031804 1 C py 10 -1.893465 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117054D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.429842 2 C s 109 -4.522853 4 C s
41 3.831986 2 C py 64 -3.746539 3 Cl s
10 -3.566439 1 C s 46 2.949205 2 C pz
45 -2.365321 2 C py 12 -2.222758 1 C py
13 1.911663 1 C pz 80 -1.839855 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138572D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.827823 2 C s 39 -4.417975 2 C s
14 -3.906774 1 C s 109 -3.354922 4 C s
42 -2.740292 2 C pz 41 2.499283 2 C py
35 1.951215 2 C s 12 -1.721754 1 C py
176 -1.502484 10 H s 64 1.423701 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159647D+00
MO Center= -5.9D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.836293 2 C s 10 4.751440 1 C s
105 -2.869477 4 C s 46 2.787184 2 C pz
101 2.786042 4 C s 6 -2.059531 1 C s
178 1.958081 10 H s 119 1.844386 4 C dxx
27 -1.808745 1 C dyy 177 1.754284 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192650D+00
MO Center= -3.1D-01, -8.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.516934 2 C s 105 -10.358230 4 C s
39 8.269477 2 C s 10 -5.420880 1 C s
109 -5.212024 4 C s 14 -4.562276 1 C s
107 -3.615270 4 C py 101 3.524359 4 C s
80 -3.101504 3 Cl s 124 2.606229 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203151D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.450287 1 C s 105 -5.412129 4 C s
43 3.253566 2 C s 11 3.038848 1 C px
6 -2.745249 1 C s 40 2.739835 2 C px
29 -2.644262 1 C dzz 101 1.817116 4 C s
157 -1.824248 8 H s 27 -1.796063 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.231229D+00
MO Center= -1.3D-01, -6.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.435984 1 C s 43 -4.438559 2 C s
40 4.037010 2 C px 109 3.832161 4 C s
105 -3.789031 4 C s 11 2.958461 1 C px
39 2.474773 2 C s 107 -2.250970 4 C py
110 -1.874379 4 C px 53 -1.802618 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260845D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.840412 4 C s 10 -3.667513 1 C s
41 3.462596 2 C py 107 3.303665 4 C py
109 -3.126099 4 C s 14 2.891819 1 C s
39 -2.623403 2 C s 80 2.552762 3 Cl s
43 -2.415874 2 C s 106 -2.348461 4 C px
Vector 100 Occ=0.000000D+00 E= 1.264826D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.989442 2 C s 109 -5.548351 4 C s
39 -5.201040 2 C s 105 2.923072 4 C s
14 -2.892658 1 C s 10 -2.469804 1 C s
58 2.473383 2 C dzz 35 2.408988 2 C s
11 -1.748149 1 C px 41 1.703662 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306569D+00
MO Center= -6.8D-01, -3.5D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.090115 1 C s 39 -4.033770 2 C s
40 -2.886199 2 C px 10 -2.408016 1 C s
119 2.232514 4 C dxx 136 -2.191581 6 H s
101 1.928070 4 C s 11 1.635205 1 C px
122 1.497981 4 C dyy 107 1.325116 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327267D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.979184 2 C s 10 2.824114 1 C s
39 2.744834 2 C s 109 2.669578 4 C s
6 -2.137744 1 C s 24 -1.880039 1 C dxx
40 -1.755487 2 C px 58 -1.503225 2 C dzz
64 -1.450477 3 Cl s 29 -1.416776 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355904D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.457738 2 C s 39 -3.920148 2 C s
146 -3.120059 7 H s 101 2.918886 4 C s
119 2.775369 4 C dxx 41 2.671236 2 C py
177 -2.423536 10 H s 42 -2.218263 2 C pz
27 2.172746 1 C dyy 122 2.177148 4 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373634D+00
MO Center= -3.7D-01, -8.1D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.357921 2 C s 39 -6.864316 2 C s
14 -5.273881 1 C s 109 -4.799480 4 C s
40 3.782023 2 C px 35 3.084618 2 C s
80 -3.081042 3 Cl s 56 2.787744 2 C dyy
6 2.772561 1 C s 29 2.576235 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.391004D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.676734 2 C s 39 7.479188 2 C s
109 -6.199305 4 C s 177 -3.797792 10 H s
40 -2.541983 2 C px 14 -2.499420 1 C s
80 -2.501792 3 Cl s 10 -1.988521 1 C s
28 -1.793527 1 C dyz 24 -1.638426 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401154D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.816007 2 C s 43 -5.095017 2 C s
109 4.559122 4 C s 10 -4.535805 1 C s
137 -2.806730 6 H s 35 -2.669829 2 C s
105 -2.585731 4 C s 106 2.244176 4 C px
56 -2.154235 2 C dyy 53 -1.846621 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416757D+00
MO Center= -6.6D-01, -9.8D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.451532 4 C s 105 4.257418 4 C s
156 2.903039 8 H s 126 2.855803 5 H s
101 -2.707349 4 C s 122 -2.563644 4 C dyy
166 -2.520870 9 H s 13 -2.493808 1 C pz
28 2.253253 1 C dyz 176 -2.210614 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432544D+00
MO Center= -1.9D-01, -8.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.856552 2 C s 10 -7.598662 1 C s
109 -4.805777 4 C s 6 3.528663 1 C s
29 3.334100 1 C dzz 105 3.290499 4 C s
80 -3.251725 3 Cl s 166 -3.207723 9 H s
27 2.571370 1 C dyy 24 2.382098 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452881D+00
MO Center= -5.3D-01, -9.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.870780 1 C s 6 -5.407295 1 C s
43 4.804535 2 C s 29 -4.312313 1 C dzz
39 -4.098186 2 C s 105 4.037573 4 C s
156 3.413286 8 H s 27 -3.359773 1 C dyy
24 -3.202546 1 C dxx 14 -3.130563 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497662D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.999670 2 C s 43 -9.047722 2 C s
109 8.544049 4 C s 105 -8.268989 4 C s
10 -8.176616 1 C s 14 -3.870993 1 C s
157 3.479289 8 H s 35 -3.145379 2 C s
53 -3.061613 2 C dxx 46 -2.846302 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515845D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.933213 2 C s 10 -5.087535 1 C s
26 -3.211707 1 C dxz 105 3.133857 4 C s
43 -2.675429 2 C s 55 -2.635144 2 C dxz
56 -2.569677 2 C dyy 166 1.915383 9 H s
58 -1.825144 2 C dzz 35 -1.795302 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534441D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.188837 2 C s 105 -10.472947 4 C s
14 3.631920 1 C s 43 2.970035 2 C s
10 2.887326 1 C s 54 -2.822831 2 C dxy
80 -2.816038 3 Cl s 41 -2.706707 2 C py
157 -2.667856 8 H s 11 -2.500135 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549699D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.177854 2 C s 43 -13.441576 2 C s
14 9.897002 1 C s 10 -7.552860 1 C s
35 -5.932787 2 C s 176 4.764211 10 H s
58 -4.688920 2 C dzz 6 4.478115 1 C s
56 -3.786366 2 C dyy 53 -3.350152 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.647978D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.203586 2 C s 136 5.250786 6 H s
109 -5.153890 4 C s 119 -4.568637 4 C dxx
176 -4.217641 10 H s 64 -3.872840 3 Cl s
57 -3.388143 2 C dyz 101 -3.138134 4 C s
10 -2.864484 1 C s 27 2.742608 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690673D+00
MO Center= -1.8D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.614377 1 C s 126 -4.647364 5 H s
80 -3.882488 3 Cl s 64 3.796089 3 Cl s
53 -3.467104 2 C dxx 101 3.469592 4 C s
54 3.413604 2 C dxy 6 3.379143 1 C s
123 -3.387075 4 C dyz 25 2.464992 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762475D+00
MO Center= 4.0D-01, 5.9D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.062496 3 Cl s 39 -6.434719 2 C s
80 -5.533505 3 Cl s 95 -4.635651 3 Cl dzz
90 -4.597814 3 Cl dxx 93 -4.613746 3 Cl dyy
35 3.154911 2 C s 53 2.863277 2 C dxx
109 2.796897 4 C s 58 2.540439 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247812D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.223321 4 C s 43 -1.599279 2 C s
14 -1.516239 1 C s 74 -1.440927 3 Cl px
75 1.372717 3 Cl py 71 1.284761 3 Cl px
72 -1.226312 3 Cl py 78 -0.904183 3 Cl py
77 0.875277 3 Cl px 76 -0.773108 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260267D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513496 2 C s 39 -2.567606 2 C s
76 1.522461 3 Cl pz 14 -1.405919 1 C s
74 -1.406864 3 Cl px 73 -1.360125 3 Cl pz
71 1.242221 3 Cl px 80 -1.166361 3 Cl s
109 -1.018240 4 C s 10 0.989782 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333052D+00
MO Center= 4.9D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.705071 2 C s 39 3.188984 2 C s
14 -2.116938 1 C s 105 -2.108656 4 C s
10 -1.983688 1 C s 109 -1.764617 4 C s
85 1.169988 3 Cl dxy 6 0.858146 1 C s
46 0.777055 2 C pz 86 -0.761659 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.354167D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.185284 4 C s 43 2.127439 2 C s
10 1.858876 1 C s 109 -1.636795 4 C s
14 1.350068 1 C s 80 -1.146179 3 Cl s
40 1.019516 2 C px 46 0.985076 2 C pz
107 -0.963037 4 C py 41 -0.885283 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369260D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.844992 3 Cl s 75 1.593372 3 Cl py
109 -1.537805 4 C s 42 1.529333 2 C pz
76 1.269407 3 Cl pz 39 1.240252 2 C s
72 -1.191767 3 Cl py 45 -1.116570 2 C py
73 -0.929696 3 Cl pz 46 -0.827587 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431613D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.978599 2 C s 40 -1.518193 2 C px
10 -1.210779 1 C s 101 1.212540 4 C s
126 -1.094715 5 H s 86 1.075695 3 Cl dxz
136 -1.072768 6 H s 156 1.069649 8 H s
43 0.975689 2 C s 109 -0.953600 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467295D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.005720 2 C s 14 2.840768 1 C s
39 2.719594 2 C s 109 1.538433 4 C s
41 -1.241906 2 C py 46 1.171425 2 C pz
177 1.028375 10 H s 105 -0.998612 4 C s
42 0.932015 2 C pz 178 0.933119 10 H s
Vector 124 Occ=0.000000D+00 E= 2.579005D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.314605 2 C s 109 -3.307069 4 C s
146 -2.680201 7 H s 176 2.364477 10 H s
156 2.340308 8 H s 13 -1.846447 1 C pz
42 1.756839 2 C pz 39 -1.674882 2 C s
14 -1.661273 1 C s 136 -1.330373 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602344D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.468221 3 Cl s 39 -3.876584 2 C s
43 -3.596862 2 C s 90 -1.766215 3 Cl dxx
63 -1.731114 3 Cl s 94 1.517017 3 Cl dyz
41 -1.331493 2 C py 88 -1.275905 3 Cl dyz
14 1.228991 1 C s 109 1.165887 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669136D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.451359 9 H s 109 -2.994022 4 C s
64 -2.847904 3 Cl s 136 -2.597737 6 H s
14 2.567559 1 C s 13 1.362919 1 C pz
80 1.331241 3 Cl s 45 -1.310098 2 C py
44 1.238761 2 C px 41 1.185242 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694834D+00
MO Center= 1.8D-01, -1.3D+00, 7.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.779553 5 H s 109 3.475857 4 C s
136 1.754438 6 H s 64 1.623176 3 Cl s
101 -1.521131 4 C s 128 -1.431944 5 H s
125 -1.187966 5 H s 108 -1.081261 4 C pz
80 -1.059351 3 Cl s 119 -1.052023 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743765D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.980699 1 C s 10 -2.311053 1 C s
43 -2.182922 2 C s 146 2.111744 7 H s
156 1.397770 8 H s 39 1.351161 2 C s
136 -1.208329 6 H s 12 -0.966520 1 C py
44 0.794112 2 C px 104 0.772933 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779580D+00
MO Center= 2.5D-01, -9.3D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.564650 6 H s 176 2.484516 10 H s
43 2.444317 2 C s 126 -1.982622 5 H s
146 -1.875074 7 H s 106 -1.856377 4 C px
166 1.833233 9 H s 12 1.664484 1 C py
110 1.557403 4 C px 138 -1.222989 6 H s
Vector 130 Occ=0.000000D+00 E= 2.852062D+00
MO Center= -1.1D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.765620 10 H s 42 2.332533 2 C pz
14 2.125661 1 C s 106 1.752078 4 C px
40 -1.711431 2 C px 41 -1.695519 2 C py
136 -1.673820 6 H s 146 1.608578 7 H s
178 -1.607670 10 H s 46 -1.571314 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873217D+00
MO Center= -3.2D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.329556 2 C s 14 5.237209 1 C s
136 2.862362 6 H s 166 2.660496 9 H s
101 -2.488482 4 C s 126 2.489531 5 H s
156 2.401697 8 H s 109 2.275423 4 C s
122 -1.761569 4 C dyy 6 -1.719695 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943204D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.864884 8 H s 10 -2.576389 1 C s
43 -1.903826 2 C s 126 -1.886614 5 H s
166 1.790347 9 H s 14 1.601965 1 C s
105 1.318292 4 C s 6 -1.069301 1 C s
123 -1.046642 4 C dyz 146 0.963258 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029675D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.708484 7 H s 43 -2.417668 2 C s
136 1.689929 6 H s 109 1.674948 4 C s
12 -1.302535 1 C py 10 -1.279019 1 C s
105 -1.087156 4 C s 25 0.857364 1 C dxy
120 0.794916 4 C dxy 39 -0.766985 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085271D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.625317 2 C s 166 -2.134487 9 H s
28 1.332086 1 C dyz 156 1.215730 8 H s
13 -1.195456 1 C pz 176 1.074682 10 H s
26 1.053157 1 C dxz 80 -0.901659 3 Cl s
22 -0.851587 1 C dyz 17 0.836995 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141943D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.882382 2 C s 109 -1.332206 4 C s
156 1.293626 8 H s 14 -1.103289 1 C s
39 -1.103239 2 C s 126 0.961294 5 H s
26 0.846162 1 C dxz 20 -0.752229 1 C dxz
41 0.703310 2 C py 146 -0.704998 7 H s
Vector 136 Occ=0.000000D+00 E= 3.210851D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821818 2 C s 126 2.014310 5 H s
123 1.490515 4 C dyz 105 -1.339008 4 C s
156 1.244827 8 H s 39 -1.208968 2 C s
146 1.178752 7 H s 6 -1.090234 1 C s
117 -1.042250 4 C dyz 121 0.960919 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240774D+00
MO Center= 1.8D-01, -5.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.059537 2 C s 43 -2.827110 2 C s
35 -2.398737 2 C s 64 -1.903095 3 Cl s
53 -1.738857 2 C dxx 41 1.570980 2 C py
57 1.544376 2 C dyz 42 1.526281 2 C pz
109 1.528808 4 C s 101 1.489317 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253182D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.780192 1 C s 43 -2.293992 2 C s
40 1.758554 2 C px 120 -1.626584 4 C dxy
146 -1.534600 7 H s 109 1.382143 4 C s
106 -1.242547 4 C px 114 1.128263 4 C dxy
176 -1.010837 10 H s 166 -0.976475 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317456D+00
MO Center= -2.2D-01, -8.4D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.297904 2 C s 126 2.567723 5 H s
105 -1.601817 4 C s 42 1.525241 2 C pz
10 -1.388679 1 C s 166 -1.297064 9 H s
156 -1.277370 8 H s 43 1.270369 2 C s
136 1.269275 6 H s 11 -1.219958 1 C px
Vector 140 Occ=0.000000D+00 E= 3.322666D+00
MO Center= -3.6D-01, -8.6D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.901805 1 C s 105 -3.579513 4 C s
109 2.766498 4 C s 11 2.720552 1 C px
40 2.485690 2 C px 43 -2.121883 2 C s
6 -1.763863 1 C s 101 1.768070 4 C s
29 -1.522984 1 C dzz 39 -1.502412 2 C s
Vector 141 Occ=0.000000D+00 E= 3.391741D+00
MO Center= 1.1D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.562055 8 H s 13 1.466243 1 C pz
105 1.411370 4 C s 42 -1.241932 2 C pz
9 1.080647 1 C pz 10 -1.051940 1 C s
6 1.003944 1 C s 146 -0.918769 7 H s
104 -0.901694 4 C pz 80 -0.857430 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404764D+00
MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.858047 2 C s 109 -2.637644 4 C s
176 -2.198523 10 H s 42 -1.862215 2 C pz
136 -1.747112 6 H s 41 1.670785 2 C py
35 1.547899 2 C s 53 1.551928 2 C dxx
11 -1.532107 1 C px 10 -1.498411 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414614D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.110965 2 C s 10 -2.644595 1 C s
40 -2.651254 2 C px 11 -2.026460 1 C px
105 -1.996837 4 C s 14 1.701247 1 C s
101 1.675866 4 C s 126 -1.440625 5 H s
24 -1.337848 1 C dxx 53 1.183743 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434713D+00
MO Center= -6.9D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.741804 2 C s 156 2.432222 8 H s
10 2.169043 1 C s 9 -2.157396 1 C pz
39 -1.802017 2 C s 57 1.715996 2 C dyz
11 1.515347 1 C px 40 1.367377 2 C px
166 -1.313988 9 H s 13 -1.300177 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452620D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.157755 2 C py 109 -1.835108 4 C s
43 1.517170 2 C s 12 -1.482221 1 C py
105 1.453358 4 C s 25 -1.433096 1 C dxy
26 -1.418341 1 C dxz 136 -1.155509 6 H s
19 1.050599 1 C dxy 39 -1.041231 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477139D+00
MO Center= -3.8D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.195282 2 C s 109 3.679681 4 C s
43 -3.486962 2 C s 105 -3.013458 4 C s
176 2.892573 10 H s 42 2.369873 2 C pz
41 -2.108843 2 C py 58 -1.837999 2 C dzz
106 1.663576 4 C px 38 1.646423 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542769D+00
MO Center= -3.5D-01, -4.2D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.205674 2 C dxy 25 1.919495 1 C dxy
156 -1.784929 8 H s 105 1.732088 4 C s
146 1.737397 7 H s 39 -1.585369 2 C s
55 -1.572740 2 C dxz 8 -1.418095 1 C py
107 1.411532 4 C py 109 -1.250773 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553055D+00
MO Center= -2.6D-01, -4.2D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.332222 2 C s 14 -2.852688 1 C s
176 -2.843049 10 H s 6 2.779787 1 C s
40 2.480466 2 C px 105 -2.392500 4 C s
166 -2.288905 9 H s 156 -2.273620 8 H s
56 2.025077 2 C dyy 29 1.912835 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.569098D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.448719 2 C s 105 -2.834031 4 C s
39 2.727675 2 C s 166 2.657353 9 H s
28 -2.468642 1 C dyz 57 2.398526 2 C dyz
9 2.252876 1 C pz 176 2.163610 10 H s
156 -2.071678 8 H s 13 2.051558 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585231D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.913728 7 H s 166 -2.419149 9 H s
8 -2.347201 1 C py 55 2.257514 2 C dxz
12 -1.749720 1 C py 28 1.738623 1 C dyz
126 -1.711406 5 H s 39 1.343724 2 C s
25 1.284686 1 C dxy 26 1.179333 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615701D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.968081 2 C s 14 -3.566158 1 C s
136 -2.644780 6 H s 101 2.623829 4 C s
109 -2.572624 4 C s 119 2.311210 4 C dxx
176 -2.235747 10 H s 58 1.899868 2 C dzz
126 -1.892829 5 H s 54 1.808609 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694281D+00
MO Center= -6.8D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.092368 2 C dxy 120 1.994596 4 C dxy
136 1.887876 6 H s 102 -1.818000 4 C px
123 -1.682972 4 C dyz 146 -1.666714 7 H s
126 -1.647940 5 H s 119 -1.388958 4 C dxx
122 1.047190 4 C dyy 176 -0.965405 10 H s
Vector 153 Occ=0.000000D+00 E= 3.742973D+00
MO Center= -1.1D+00, -7.2D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.775164 2 C s 136 1.757437 6 H s
102 -1.594185 4 C px 120 1.392881 4 C dxy
123 -1.267872 4 C dyz 109 1.251000 4 C s
119 -1.100347 4 C dxx 146 -1.010978 7 H s
126 -0.986052 5 H s 105 -0.838044 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847142D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.394424 2 C s 25 -0.832887 1 C dxy
39 0.755665 2 C s 176 -0.720019 10 H s
109 -0.689315 4 C s 136 0.614560 6 H s
102 -0.609256 4 C px 129 0.569355 5 H px
132 -0.542892 5 H px 106 0.539154 4 C px
Vector 155 Occ=0.000000D+00 E= 3.876404D+00
MO Center= -7.5D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.510315 1 C s 109 -1.530619 4 C s
39 -1.374072 2 C s 105 1.316533 4 C s
11 -1.248788 1 C px 57 1.223588 2 C dyz
136 -1.148732 6 H s 157 -1.143551 8 H s
110 1.096544 4 C px 46 1.062946 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.894296D+00
MO Center= 6.0D-01, -1.8D+00, 4.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.597399 2 C s 39 1.374943 2 C s
109 -1.286973 4 C s 80 -1.142056 3 Cl s
10 -1.061679 1 C s 64 -0.828816 3 Cl s
141 0.730966 6 H pz 11 -0.692205 1 C px
144 -0.655131 6 H pz 131 0.640048 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901768D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.277296 2 C s 14 -1.508100 1 C s
39 -1.085319 2 C s 44 -0.930578 2 C px
121 -0.851405 4 C dxz 80 -0.743828 3 Cl s
141 -0.725560 6 H pz 46 0.651888 2 C pz
144 0.638715 6 H pz 115 0.602283 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941158D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.063084 6 H s 42 1.005309 2 C pz
109 -0.992809 4 C s 46 0.867132 2 C pz
176 0.832659 10 H s 177 0.814944 10 H s
64 -0.800386 3 Cl s 119 -0.798142 4 C dxx
40 -0.788825 2 C px 43 0.745129 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961475D+00
MO Center= -9.4D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.310836 1 C s 43 -1.955974 2 C s
11 -1.120753 1 C px 39 -1.107623 2 C s
126 -1.066430 5 H s 44 0.964065 2 C px
64 0.939114 3 Cl s 105 0.939615 4 C s
6 0.915725 1 C s 147 -0.898000 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005856D+00
MO Center= -3.5D-01, 8.4D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921348 2 C s 41 1.270401 2 C py
40 1.249429 2 C px 14 -1.185519 1 C s
166 0.833282 9 H s 64 -0.703218 3 Cl s
10 0.699130 1 C s 119 0.683081 4 C dxx
136 -0.666699 6 H s 120 -0.660519 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013065D+00
MO Center= -4.4D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.639906 2 C s 105 -1.818771 4 C s
43 -1.628470 2 C s 14 1.280029 1 C s
107 -1.064808 4 C py 101 0.892192 4 C s
35 -0.878193 2 C s 13 0.835283 1 C pz
109 0.783204 4 C s 122 0.716547 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044866D+00
MO Center= -1.1D+00, -3.8D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.863163 4 C s 39 -1.509025 2 C s
42 -0.983434 2 C pz 12 0.947617 1 C py
107 0.844803 4 C py 28 0.821946 1 C dyz
106 -0.790583 4 C px 54 -0.713281 2 C dxy
160 0.687294 8 H py 163 -0.687393 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054195D+00
MO Center= -4.2D-01, -6.8D-02, -9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.152347 4 C s 41 1.835694 2 C py
10 -1.495341 1 C s 40 -1.187028 2 C px
43 -1.031818 2 C s 182 0.845521 10 H px
39 -0.825810 2 C s 107 0.828453 4 C py
179 -0.769776 10 H px 42 -0.700551 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.085633D+00
MO Center= -5.8D-01, -1.2D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.023095 2 C s 105 -2.386328 4 C s
10 -1.576115 1 C s 107 -1.436868 4 C py
12 1.147803 1 C py 106 1.045073 4 C px
35 -0.899082 2 C s 41 -0.885425 2 C py
40 -0.669340 2 C px 101 0.669920 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185617D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.286616 2 C s 105 -2.288903 4 C s
10 -1.944563 1 C s 11 -1.447768 1 C px
126 1.154141 5 H s 40 1.142738 2 C px
121 1.101737 4 C dxz 103 0.837481 4 C py
55 -0.779626 2 C dxz 172 0.698885 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213758D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.529727 2 C s 39 2.728673 2 C s
64 -2.423576 3 Cl s 105 -2.246020 4 C s
136 2.226312 6 H s 109 -2.141397 4 C s
119 -1.450804 4 C dxx 14 1.315298 1 C s
126 1.306733 5 H s 121 1.231382 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494766D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.086255 2 C s 80 -2.549329 3 Cl s
14 2.342921 1 C s 109 -1.895638 4 C s
177 -1.279484 10 H s 126 -1.118369 5 H s
105 1.102630 4 C s 6 1.080528 1 C s
136 -1.074284 6 H s 46 0.912166 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507108D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.269227 3 Cl s 63 6.718675 3 Cl s
90 -4.355364 3 Cl dxx 93 -4.306236 3 Cl dyy
95 -4.285727 3 Cl dzz 62 -3.729230 3 Cl s
109 3.576957 4 C s 84 -3.174595 3 Cl dxx
87 -3.175959 3 Cl dyy 89 -3.184872 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753306D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.328977 2 C s 36 -1.502605 2 C px
7 -1.263585 1 C px 64 1.209148 3 Cl s
80 -1.205504 3 Cl s 40 -1.066627 2 C px
103 0.977606 4 C py 6 -0.936999 1 C s
14 -0.923716 1 C s 24 -0.905976 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892838D+00
MO Center= 2.2D-01, -1.2D+00, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.782876 2 C s 14 -1.700087 1 C s
109 -1.255991 4 C s 103 -1.089719 4 C py
127 0.947691 5 H s 37 -0.928127 2 C py
114 0.831158 4 C dxy 80 -0.821570 3 Cl s
104 0.801018 4 C pz 56 0.794903 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923538D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.009723 2 C s 110 -1.086018 4 C px
14 -1.064564 1 C s 102 1.051393 4 C px
137 1.056422 6 H s 177 -1.009305 10 H s
46 -0.992720 2 C pz 37 -0.874260 2 C py
178 -0.866271 10 H s 139 0.849772 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969304D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.441973 4 C s 166 -1.150892 9 H s
22 1.122102 1 C dyz 64 1.108379 3 Cl s
9 -1.101230 1 C pz 126 0.995550 5 H s
8 -0.928757 1 C py 55 -0.850210 2 C dxz
176 -0.811819 10 H s 167 0.721831 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989492D+00
MO Center= -1.5D+00, -1.5D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513770 2 C s 109 -2.129468 4 C s
8 1.157537 1 C py 54 1.081597 2 C dxy
146 -1.076047 7 H s 9 -0.940853 1 C pz
150 0.819490 7 H py 39 -0.794826 2 C s
55 -0.788626 2 C dxz 156 0.745314 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615826D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754070 2 C s 101 5.303510 4 C s
43 -4.215030 2 C s 35 3.868118 2 C s
105 3.414268 4 C s 116 -2.347602 4 C dyy
113 -2.334328 4 C dxx 118 -2.334514 4 C dzz
50 -2.228356 2 C dyy 47 -2.202336 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694339D+00
MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.618760 1 C s 6 6.263053 1 C s
18 -3.030846 1 C dxx 21 -3.031857 1 C dyy
23 -3.037244 1 C dzz 39 2.517808 2 C s
27 -2.455205 1 C dyy 24 -2.388633 1 C dxx
29 -2.371246 1 C dzz 43 -2.038772 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749444D+00
MO Center= 9.8D-02, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.920463 2 C s 105 -5.506103 4 C s
101 -4.098114 4 C s 35 3.829980 2 C s
10 -3.439501 1 C s 52 -2.159078 2 C dzz
109 2.148950 4 C s 50 -2.127878 2 C dyy
47 -2.114732 2 C dxx 58 -2.112649 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418412D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062642 3 Cl s 63 4.922588 3 Cl s
61 -3.140316 3 Cl s 84 -2.626057 3 Cl dxx
87 -2.629089 3 Cl dyy 89 -2.628377 3 Cl dzz
90 -2.041928 3 Cl dxx 93 -2.028273 3 Cl dyy
95 -2.029703 3 Cl dzz 109 1.531702 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582416D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.638039 3 Cl pz 67 2.616629 3 Cl pz
69 -2.220963 3 Cl py 66 -2.202782 3 Cl py
73 -1.880543 3 Cl pz 43 1.701439 2 C s
72 1.581015 3 Cl py 109 -1.073292 4 C s
76 1.023321 3 Cl pz 75 -0.860696 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584577D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233073 3 Cl px 65 3.207296 3 Cl px
71 -2.306061 3 Cl px 74 1.258800 3 Cl px
69 -1.068435 3 Cl py 66 -1.060008 3 Cl py
72 0.763218 3 Cl py 70 -0.605827 3 Cl pz
67 -0.601081 3 Cl pz 77 -0.599698 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682739D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492877 3 Cl py 69 2.489936 3 Cl py
67 2.212022 3 Cl pz 70 2.209230 3 Cl pz
39 1.961775 2 C s 72 -1.922565 3 Cl py
73 -1.708278 3 Cl pz 43 -1.369369 2 C s
75 1.350701 3 Cl py 65 1.237101 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445702D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.971967 4 C s 101 5.596989 4 C s
39 5.417052 2 C s 97 -3.964485 4 C s
43 -3.894152 2 C s 116 -2.423777 4 C dyy
118 -2.414820 4 C dzz 14 2.392346 1 C s
113 -2.392066 4 C dxx 96 2.242861 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482905D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.671555 1 C s 6 5.464398 1 C s
2 -4.171903 1 C s 39 3.274167 2 C s
105 -3.190399 4 C s 24 -2.592851 1 C dxx
18 -2.561313 1 C dxx 21 -2.536277 1 C dyy
23 -2.547563 1 C dzz 27 -2.536504 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524184D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.467965 2 C s 10 -5.172634 1 C s
105 -4.933195 4 C s 35 4.085428 2 C s
43 -3.985023 2 C s 31 -3.916307 2 C s
58 -3.040423 2 C dzz 53 -2.917500 2 C dxx
56 -2.899957 2 C dyy 109 2.905563 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767054 3 Cl s
59 -1.555154 3 Cl s 64 1.134138 3 Cl s
63 1.098664 3 Cl s 62 0.780894 3 Cl s
84 -0.620479 3 Cl dxx 87 -0.621009 3 Cl dyy
89 -0.620882 3 Cl dzz 90 -0.452849 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.960 0.968 0.973 0.968 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.980 0.914 0.914 0.841 0.643 0.891 0.923 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.871 0.878 0.993 0.988 0.992 0.986 0.993 0.993 0.973 0.959
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.979 0.999 0.980 0.978 0.968 0.860 0.898 0.993 0.993 0.974
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.940 0.820 0.857 0.705 0.684 0.849 0.568 0.853 0.843 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.739 0.944 0.915 0.923 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.987 0.986 0.986 0.966 0.973
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.860 0.865
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.979
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.981 0.980 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.856 0.953 0.939
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.763 0.743 0.733 0.767
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.922 0.973 0.961 0.965 0.996 0.994 0.969 0.962 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.919 0.869 0.941 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.998 0.998 0.999 0.949 0.948 0.987 0.988 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10270716 y = 0.13354846 z = 0.09814194
moments of inertia (a.u.)
------------------
384.983772159220 -42.769670544564 -91.209126260333
-42.769670544564 315.414613781629 -114.568335142991
-91.209126260333 -114.568335142991 477.326292129460
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324036 -0.715825 0.328799 0.062990
1 0 1 0 -0.637335 0.852611 -1.302774 -0.187173
1 0 0 1 -0.557432 -0.180797 -0.405352 0.028717
2 2 0 0 -23.880622 -76.169006 -74.187182 126.475566
2 1 1 0 -0.710544 -8.519851 -10.610588 18.419895
2 1 0 1 -0.433127 -24.996701 -24.800277 49.363852
2 0 2 0 -24.904487 -93.925701 -83.973336 152.994551
2 0 1 1 -0.924895 -30.031429 -27.467244 56.573777
2 0 0 2 -24.508484 -45.905255 -43.650094 65.046865
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902435 -0.522500 -1.164982 0.000050 -0.000003 -0.000024
2 C -0.039306 -0.556743 -1.116322 -0.000036 -0.000012 0.000164
3 Cl 1.043934 1.925014 1.306032 0.000002 -0.000034 -0.000052
4 C 1.132110 -2.928824 -0.366853 0.000022 0.000054 -0.000029
5 H 0.170915 -4.179281 0.957327 -0.000005 -0.000020 -0.000023
6 H 3.098262 -3.317023 -0.827430 -0.000012 -0.000005 0.000010
7 H -3.622950 1.375106 -1.578689 -0.000006 0.000003 -0.000012
8 H -3.679667 -1.143107 0.655353 -0.000013 0.000013 0.000025
9 H -3.577074 -1.821122 -2.642751 -0.000009 -0.000009 -0.000015
10 H 0.784422 0.221429 -2.848686 0.000006 0.000014 -0.000042
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.23 |
----------------------------------------
| WALL | 0.06 | 35.22 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -577.77016896 -8.3D-08 0.00006 0.00002 0.00097 0.00315 696.2
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51543 -0.00002
2 Stretch 1 7 1.09620 0.00001
3 Stretch 1 8 1.09769 0.00002
4 Stretch 1 9 1.10056 0.00002
5 Stretch 2 3 1.92262 -0.00006
6 Stretch 2 4 1.45506 -0.00004
7 Stretch 2 10 1.09543 0.00004
8 Stretch 4 5 1.08977 -0.00000
9 Stretch 4 6 1.08817 -0.00001
10 Bend 1 2 3 107.53239 0.00001
11 Bend 1 2 4 116.15974 0.00001
12 Bend 1 2 10 112.27937 -0.00001
13 Bend 2 1 7 111.22866 0.00000
14 Bend 2 1 8 110.86213 0.00000
15 Bend 2 1 9 109.20337 0.00000
16 Bend 2 4 5 120.01600 0.00000
17 Bend 2 4 6 120.60663 0.00000
18 Bend 3 2 4 106.29173 -0.00000
19 Bend 3 2 10 100.51764 -0.00000
20 Bend 4 2 10 112.51178 -0.00001
21 Bend 5 4 6 118.40233 -0.00001
22 Bend 7 1 8 108.60235 -0.00000
23 Bend 7 1 9 108.49713 -0.00000
24 Bend 8 1 9 108.37215 0.00000
25 Torsion 1 2 4 5 -30.59441 -0.00000
26 Torsion 1 2 4 6 160.88179 -0.00001
27 Torsion 3 2 1 7 55.92881 -0.00000
28 Torsion 3 2 1 8 -65.01991 -0.00000
29 Torsion 3 2 1 9 175.64505 -0.00001
30 Torsion 3 2 4 5 88.95806 0.00002
31 Torsion 3 2 4 6 -79.56574 0.00001
32 Torsion 4 2 1 7 174.80672 0.00001
33 Torsion 4 2 1 8 53.85800 0.00001
34 Torsion 4 2 1 9 -65.47704 0.00001
35 Torsion 5 4 2 10 -161.95570 0.00001
36 Torsion 6 4 2 10 29.52050 0.00000
37 Torsion 7 1 2 10 -53.72342 0.00000
38 Torsion 8 1 2 10 -174.67215 0.00000
39 Torsion 9 1 2 10 65.99281 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 696.5
Time prior to 1st pass: 696.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701699080 -7.32D+02 3.19D-06 5.29D-08 714.4
2.78D-06 5.03D-08
d= 0,ls=0.0,diis 2 -577.7701699515 -4.36D-08 7.73D-07 3.27D-09 732.3
6.19D-07 2.85D-09
Total DFT energy = -577.770169951518
One electron energy = -1099.147915751167
Coulomb energy = 413.399907542866
Exchange-Corr. energy = -46.325319005054
Nuclear repulsion energy = 154.303157261837
Numeric. integr. density = 40.999988472865
Total iterative time = 35.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006723D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958960D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093119 2 C s 43 -0.037510 2 C s
35 0.026414 2 C s 53 -0.026228 2 C dxx
56 -0.025616 2 C dyy 58 -0.025217 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919102D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068561 4 C s 101 0.037243 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894723D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451067 1 C s
10 0.070578 1 C s 6 0.035372 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164719D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991848D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.911620 3 Cl py 67 0.775631 3 Cl pz
65 0.290673 3 Cl px 69 0.245938 3 Cl py
70 0.209253 3 Cl pz 68 0.078422 3 Cl px
72 0.040507 3 Cl py 73 0.034460 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980547D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.762805 3 Cl py 65 0.744794 3 Cl px
67 0.617442 3 Cl pz 69 -0.205722 3 Cl py
68 0.200867 3 Cl px 70 0.166522 3 Cl pz
72 -0.033596 3 Cl py 71 0.032793 3 Cl px
73 0.027185 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979855D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.937342 3 Cl px 67 -0.731255 3 Cl pz
66 0.323306 3 Cl py 68 0.252792 3 Cl px
70 -0.197211 3 Cl pz 69 0.087193 3 Cl py
71 0.041242 3 Cl px 73 -0.032184 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.810243D-01
MO Center= 1.1D-01, 4.4D-02, -6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437822 3 Cl s 35 0.321928 2 C s
62 -0.243077 3 Cl s 101 0.181122 4 C s
64 0.156361 3 Cl s 6 0.153094 1 C s
61 -0.134552 3 Cl s 31 -0.109964 2 C s
30 -0.074695 2 C s 80 0.068435 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929109D-01
MO Center= 8.0D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558353 3 Cl s 62 -0.308036 3 Cl s
64 0.228331 3 Cl s 6 -0.202383 1 C s
101 -0.200375 4 C s 35 -0.172012 2 C s
61 -0.169831 3 Cl s 43 0.111123 2 C s
109 -0.088733 4 C s 60 0.082824 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.386967D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341991 4 C s 6 0.336536 1 C s
2 -0.119925 1 C s 97 0.116939 4 C s
10 0.113381 1 C s 105 -0.107797 4 C s
36 -0.103439 2 C px 1 -0.081375 1 C s
146 0.080922 7 H s 96 0.079029 4 C s
Vector 12 Occ=1.000000D+00 E=-5.323079D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328635 2 C s 101 -0.218428 4 C s
6 -0.161566 1 C s 63 -0.158589 3 Cl s
176 0.134017 10 H s 175 0.107447 10 H s
126 -0.105837 5 H s 31 -0.102621 2 C s
64 -0.102375 3 Cl s 103 0.094535 4 C py
Vector 13 Occ=1.000000D+00 E=-4.411220D-01
MO Center= 4.1D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.181994 4 C px 136 0.160300 6 H s
38 -0.149549 2 C pz 43 0.148645 2 C s
98 0.128954 4 C px 176 0.116753 10 H s
135 0.114284 6 H s 34 -0.102777 2 C pz
146 0.101579 7 H s 9 -0.098684 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079513D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170155 1 C py 37 0.165899 2 C py
166 -0.158023 9 H s 64 -0.145778 3 Cl s
76 -0.144807 3 Cl pz 75 -0.137094 3 Cl py
4 0.119458 1 C py 63 -0.116221 3 Cl s
74 -0.112211 3 Cl px 9 0.108060 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973548D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186371 4 C py 126 -0.162016 5 H s
36 0.159162 2 C px 7 -0.141599 1 C px
156 0.140334 8 H s 99 0.127819 4 C py
125 -0.117612 5 H s 75 -0.116722 3 Cl py
38 0.109554 2 C pz 9 0.107699 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493433D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170203 2 C px 7 0.163945 1 C px
75 0.142873 3 Cl py 9 0.136529 1 C pz
102 0.133085 4 C px 136 0.130369 6 H s
40 -0.121450 2 C px 104 -0.120809 4 C pz
76 0.118035 3 Cl pz 32 -0.114207 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396976D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195000 1 C py 146 0.175590 7 H s
76 0.157636 3 Cl pz 156 -0.150080 8 H s
37 -0.145394 2 C py 4 0.139833 1 C py
12 0.135761 1 C py 43 -0.127742 2 C s
145 0.124099 7 H s 103 0.120789 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318223D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213054 3 Cl py 9 0.150599 1 C pz
166 -0.149345 9 H s 66 -0.135900 3 Cl py
38 -0.132068 2 C pz 102 -0.130398 4 C px
156 0.123947 8 H s 78 0.108245 3 Cl py
5 0.107675 1 C pz 176 0.107612 10 H s
Vector 19 Occ=1.000000D+00 E=-2.635395D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.351357 3 Cl px 76 0.286814 3 Cl pz
75 -0.272441 3 Cl py 77 0.227129 3 Cl px
65 -0.217774 3 Cl px 78 -0.184278 3 Cl py
79 0.181256 3 Cl pz 67 -0.178784 3 Cl pz
66 0.167547 3 Cl py 71 0.162663 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.560211D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.400771 3 Cl px 76 -0.332613 3 Cl pz
77 0.265510 3 Cl px 65 -0.247933 3 Cl px
79 -0.221574 3 Cl pz 67 0.205647 3 Cl pz
71 0.185495 3 Cl px 75 0.160570 3 Cl py
73 -0.153816 3 Cl pz 176 -0.115003 10 H s
Vector 21 Occ=1.000000D+00 E=-2.007165D-01
MO Center= 5.3D-01, -9.3D-01, -5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302281 4 C pz 108 0.301020 4 C pz
75 0.293311 3 Cl py 43 0.265196 2 C s
78 0.210274 3 Cl py 80 -0.196174 3 Cl s
107 0.194060 4 C py 103 0.192717 4 C py
100 0.191547 4 C pz 66 -0.179598 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.177223D-02
MO Center= 2.2D-01, 2.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.128277 2 C s 80 -1.485284 3 Cl s
45 0.703661 2 C py 46 0.585018 2 C pz
178 -0.527934 10 H s 39 0.451140 2 C s
83 0.445773 3 Cl pz 82 0.391230 3 Cl py
44 0.378383 2 C px 41 0.337960 2 C py
Vector 23 Occ=0.000000D+00 E=-1.950633D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.494393 1 C s 168 -1.126731 9 H s
109 1.059868 4 C s 178 -1.015575 10 H s
128 -0.736294 5 H s 138 -0.734496 6 H s
43 -0.728595 2 C s 44 0.713350 2 C px
46 -0.655805 2 C pz 148 -0.550129 7 H s
Vector 24 Occ=0.000000D+00 E= 2.523415D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.480770 10 H s 43 2.318318 2 C s
14 -1.800104 1 C s 128 1.572752 5 H s
158 1.141944 8 H s 46 -0.947437 2 C pz
109 -0.695400 4 C s 177 -0.558756 10 H s
45 0.546650 2 C py 39 0.317391 2 C s
Vector 25 Occ=0.000000D+00 E= 4.419348D-03
MO Center= -6.1D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.246660 1 C s 109 -1.990632 4 C s
138 1.977370 6 H s 43 -1.393552 2 C s
148 -1.310251 7 H s 128 0.929916 5 H s
158 -0.918092 8 H s 168 -0.740342 9 H s
110 -0.627615 4 C px 44 0.486389 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235182D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.944239 9 H s 148 -2.142110 7 H s
158 -1.068902 8 H s 16 1.030258 1 C py
109 0.944438 4 C s 43 -0.938887 2 C s
44 -0.879943 2 C px 14 -0.873455 1 C s
80 0.772865 3 Cl s 17 0.671402 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295237D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.106013 2 C s 14 -4.491218 1 C s
109 -3.797654 4 C s 138 3.386943 6 H s
178 -2.864221 10 H s 128 -2.501743 5 H s
148 1.576911 7 H s 112 1.470414 4 C pz
46 -1.425963 2 C pz 15 -1.395458 1 C px
Vector 28 Occ=0.000000D+00 E= 4.222470D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.599669 2 C s 128 3.571623 5 H s
148 3.360520 7 H s 158 -3.363266 8 H s
109 -3.230647 4 C s 138 -3.064462 6 H s
110 2.617499 4 C px 16 -1.756864 1 C py
44 -1.315031 2 C px 46 1.164387 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.262477D-02
MO Center= 8.2D-02, 9.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.097639 2 C s 109 -6.945151 4 C s
14 -5.143256 1 C s 168 -3.721711 9 H s
178 3.046305 10 H s 46 2.592319 2 C pz
158 2.494909 8 H s 17 -2.262804 1 C pz
45 -2.045076 2 C py 15 -1.945650 1 C px
Vector 30 Occ=0.000000D+00 E= 6.553211D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.189926 2 C s 14 -7.623421 1 C s
109 -4.361188 4 C s 44 -3.819816 2 C px
15 -2.906484 1 C px 178 2.348225 10 H s
80 -2.159970 3 Cl s 46 2.086886 2 C pz
128 2.054175 5 H s 110 2.007238 4 C px
Vector 31 Occ=0.000000D+00 E= 6.742765D-02
MO Center= -3.7D-01, -8.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.337276 2 C s 109 -6.883618 4 C s
14 -6.762257 1 C s 45 -4.228492 2 C py
158 2.370502 8 H s 16 2.204530 1 C py
111 -2.115936 4 C py 44 -1.800879 2 C px
178 1.783750 10 H s 110 1.599030 4 C px
Vector 32 Occ=0.000000D+00 E= 8.131695D-02
MO Center= -7.7D-03, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.811860 2 C s 14 -8.734896 1 C s
109 -6.898039 4 C s 15 -2.970379 1 C px
46 2.837857 2 C pz 178 2.803874 10 H s
138 -2.443333 6 H s 110 2.253777 4 C px
111 -2.210861 4 C py 45 -2.190301 2 C py
Vector 33 Occ=0.000000D+00 E= 8.737303D-02
MO Center= 7.4D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.836830 4 C s 44 -4.186691 2 C px
45 4.198952 2 C py 14 -3.855304 1 C s
43 -2.496371 2 C s 128 -1.930097 5 H s
105 1.445458 4 C s 158 1.363674 8 H s
16 -1.279999 1 C py 138 1.159711 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033604D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.503079 4 C s 43 -9.287121 2 C s
46 -6.163875 2 C pz 14 -5.903125 1 C s
44 -4.829385 2 C px 45 4.760068 2 C py
80 4.370257 3 Cl s 111 3.508246 4 C py
15 -3.373334 1 C px 158 -2.890085 8 H s
Vector 35 Occ=0.000000D+00 E= 1.049973D-01
MO Center= 2.8D-01, -3.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.262110 1 C s 109 -6.239206 4 C s
44 5.714887 2 C px 111 -3.796439 4 C py
112 3.072548 4 C pz 128 -2.760648 5 H s
15 2.452903 1 C px 46 -2.292892 2 C pz
45 -2.229858 2 C py 178 -2.048523 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077806D-01
MO Center= -6.1D-01, -4.7D-02, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.599937 1 C s 43 -9.363751 2 C s
45 -4.603121 2 C py 80 4.172300 3 Cl s
168 -2.362462 9 H s 83 -1.699044 3 Cl pz
178 1.641971 10 H s 138 -1.612634 6 H s
15 1.523795 1 C px 46 -1.298254 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.107402D-01
MO Center= 4.6D-01, 3.4D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.174569 2 C s 80 -7.063149 3 Cl s
109 -4.717081 4 C s 46 3.881267 2 C pz
138 -2.739900 6 H s 105 -2.638280 4 C s
82 2.226389 3 Cl py 17 -2.123961 1 C pz
83 2.120289 3 Cl pz 148 -1.928497 7 H s
Vector 38 Occ=0.000000D+00 E= 1.150335D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.549352 4 C s 43 -9.084753 2 C s
14 -8.418284 1 C s 44 -7.195756 2 C px
111 5.055416 4 C py 46 -2.870966 2 C pz
16 -2.737969 1 C py 80 2.740309 3 Cl s
15 -2.455737 1 C px 138 -2.093214 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235331D-01
MO Center= -9.9D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.875536 1 C s 43 -10.803295 2 C s
128 -5.719378 5 H s 109 5.328294 4 C s
178 4.119699 10 H s 44 3.890136 2 C px
111 -2.509105 4 C py 158 -1.865271 8 H s
110 -1.846846 4 C px 112 1.604823 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273116D-01
MO Center= -3.6D-01, -1.0D+00, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.757655 6 H s 14 4.711120 1 C s
158 -4.466884 8 H s 148 -3.302293 7 H s
110 -3.173753 4 C px 15 -3.078447 1 C px
128 2.867590 5 H s 109 -2.663371 4 C s
111 2.194070 4 C py 105 1.555432 4 C s
Vector 41 Occ=0.000000D+00 E= 1.366577D-01
MO Center= 5.0D-02, -5.2D-01, 2.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.931371 1 C s 109 -12.573237 4 C s
44 9.170633 2 C px 15 5.464933 1 C px
46 -5.314897 2 C pz 178 -4.580779 10 H s
111 -3.803595 4 C py 148 3.662942 7 H s
112 3.489850 4 C pz 43 -3.078730 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398194D-01
MO Center= -4.4D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.400783 2 C s 14 -20.406700 1 C s
138 6.896421 6 H s 128 -6.478551 5 H s
15 -5.611282 1 C px 110 -5.167655 4 C px
178 -4.396404 10 H s 112 3.645933 4 C pz
109 -3.517048 4 C s 158 2.078822 8 H s
Vector 43 Occ=0.000000D+00 E= 1.467987D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.340696 4 C s 43 -8.956589 2 C s
168 6.742346 9 H s 110 -6.340065 4 C px
148 -5.983826 7 H s 46 -5.916112 2 C pz
16 5.182507 1 C py 138 5.193198 6 H s
128 -4.108398 5 H s 178 -3.624025 10 H s
Vector 44 Occ=0.000000D+00 E= 1.530446D-01
MO Center= -1.4D+00, -3.7D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.551472 2 C s 109 -18.064596 4 C s
14 -17.057860 1 C s 158 -7.166154 8 H s
80 -6.517660 3 Cl s 44 -5.130640 2 C px
17 5.051330 1 C pz 168 4.652061 9 H s
148 4.471106 7 H s 110 4.060912 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636450D-01
MO Center= -6.2D-01, -3.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.232809 2 C s 109 -14.557635 4 C s
14 -10.166135 1 C s 45 -5.056940 2 C py
46 4.823745 2 C pz 178 4.297165 10 H s
111 -3.431157 4 C py 158 2.549558 8 H s
128 -2.240679 5 H s 138 2.064149 6 H s
Vector 46 Occ=0.000000D+00 E= 1.784113D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.742001 1 C s 43 -12.647163 2 C s
44 10.090868 2 C px 109 -6.432379 4 C s
45 -5.515301 2 C py 15 4.803679 1 C px
80 3.574367 3 Cl s 112 3.311672 4 C pz
128 -3.175499 5 H s 127 -2.931426 5 H s
Vector 47 Occ=0.000000D+00 E= 1.914459D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.654165 2 C s 109 -21.286855 4 C s
14 -18.462022 1 C s 110 8.534539 4 C px
46 7.316942 2 C pz 44 -5.723647 2 C px
45 -5.325470 2 C py 138 -5.288154 6 H s
80 -5.238593 3 Cl s 15 -4.604622 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151325D-01
MO Center= 3.4D-01, -4.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.936271 4 C s 80 -18.205053 3 Cl s
45 9.871300 2 C py 43 -6.318149 2 C s
46 4.820880 2 C pz 82 4.106465 3 Cl py
111 4.047373 4 C py 168 3.959660 9 H s
83 3.797488 3 Cl pz 64 3.494723 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.326656D-01
MO Center= 1.8D-01, -6.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.650297 2 C s 109 -12.341993 4 C s
44 7.607274 2 C px 80 -6.473645 3 Cl s
111 -5.283400 4 C py 128 -4.563057 5 H s
112 4.163957 4 C pz 16 3.418281 1 C py
45 -3.381257 2 C py 110 -2.904409 4 C px
Vector 50 Occ=0.000000D+00 E= 2.500704D-01
MO Center= -5.5D-01, -3.8D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.053498 2 C s 14 -23.736070 1 C s
109 -10.671378 4 C s 10 -7.836795 1 C s
39 7.211015 2 C s 178 -5.821963 10 H s
177 -3.921990 10 H s 148 3.590729 7 H s
105 -3.337974 4 C s 157 3.235119 8 H s
Vector 51 Occ=0.000000D+00 E= 2.537536D-01
MO Center= -3.9D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.667296 4 C s 110 -9.684761 4 C px
14 -8.237236 1 C s 46 -6.929656 2 C pz
138 6.235011 6 H s 43 -5.717982 2 C s
45 4.799925 2 C py 15 -4.450665 1 C px
137 3.668854 6 H s 111 3.584063 4 C py
Vector 52 Occ=0.000000D+00 E= 2.939768D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.956538 2 C s 109 -19.377421 4 C s
80 -17.366320 3 Cl s 46 7.067280 2 C pz
14 5.802705 1 C s 157 -5.025561 8 H s
177 -4.813928 10 H s 111 -4.171713 4 C py
110 3.690729 4 C px 167 -3.479082 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537458D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.130663 2 C s 10 5.854806 1 C s
105 -5.396400 4 C s 14 4.705159 1 C s
44 3.280324 2 C px 109 2.977937 4 C s
110 -2.774946 4 C px 80 2.328253 3 Cl s
167 -2.255200 9 H s 46 -2.035018 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594790D-01
MO Center= 3.7D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.601701 2 C s 80 -5.637204 3 Cl s
105 -5.275551 4 C s 46 3.770497 2 C pz
109 -3.515413 4 C s 14 -2.809271 1 C s
44 -2.524731 2 C px 10 -2.450240 1 C s
82 2.352220 3 Cl py 101 1.884063 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828779D-01
MO Center= 4.6D-01, 8.8D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.004177 2 C s 109 -5.642300 4 C s
39 -5.537872 2 C s 14 -4.287790 1 C s
64 3.652874 3 Cl s 46 -3.236362 2 C pz
178 -3.210637 10 H s 105 2.767880 4 C s
44 2.299447 2 C px 138 2.204611 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938260D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.298930 4 C s 43 15.828325 2 C s
45 -4.217142 2 C py 110 3.782122 4 C px
46 3.674208 2 C pz 10 -3.508396 1 C s
157 -2.853193 8 H s 158 -2.677123 8 H s
17 2.525792 1 C pz 128 2.506937 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973758D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.840524 1 C s 43 4.683739 2 C s
128 4.473785 5 H s 80 -4.106994 3 Cl s
110 4.056987 4 C px 39 -3.761597 2 C s
138 -3.543450 6 H s 112 -3.424585 4 C pz
147 -3.239787 7 H s 44 -3.133863 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131833D-01
MO Center= 9.8D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.477505 1 C s 43 -7.960976 2 C s
109 6.097202 4 C s 39 4.992177 2 C s
10 -4.234050 1 C s 46 -3.127073 2 C pz
105 -2.637439 4 C s 44 2.511860 2 C px
64 -2.108838 3 Cl s 178 -2.114808 10 H s
Vector 59 Occ=0.000000D+00 E= 4.268596D-01
MO Center= -3.4D-01, 8.4D-02, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.901310 4 C s 14 8.448413 1 C s
10 -5.300213 1 C s 44 4.569107 2 C px
105 2.531574 4 C s 15 2.075786 1 C px
45 -1.847619 2 C py 64 1.729871 3 Cl s
40 -1.665674 2 C px 16 1.617321 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354598D-01
MO Center= 4.3D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.424102 4 C s 39 6.244856 2 C s
43 4.002094 2 C s 109 2.994852 4 C s
14 -2.824188 1 C s 177 -1.914559 10 H s
10 -1.882607 1 C s 101 1.809889 4 C s
178 -1.744219 10 H s 80 -1.707139 3 Cl s
Vector 61 Occ=0.000000D+00 E= 4.429692D-01
MO Center= 4.4D-01, 7.4D-03, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.181160 1 C s 43 -12.756318 2 C s
44 4.717911 2 C px 109 4.070614 4 C s
15 2.849796 1 C px 46 -2.832252 2 C pz
39 2.587550 2 C s 80 2.456348 3 Cl s
105 2.440586 4 C s 178 -1.995458 10 H s
Vector 62 Occ=0.000000D+00 E= 4.479829D-01
MO Center= -1.8D-01, -5.8D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.318917 2 C s 109 -8.225426 4 C s
80 -6.522313 3 Cl s 39 -5.132780 2 C s
14 -4.145785 1 C s 46 4.146236 2 C pz
111 -3.374670 4 C py 45 -2.873118 2 C py
128 -1.973316 5 H s 127 -1.938288 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560841D-01
MO Center= 3.9D-02, 3.5D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.608009 1 C s 46 5.115592 2 C pz
109 -4.704653 4 C s 39 -4.631803 2 C s
178 3.785987 10 H s 43 -3.681109 2 C s
45 -3.065447 2 C py 105 2.818586 4 C s
177 2.784778 10 H s 10 2.678749 1 C s
Vector 64 Occ=0.000000D+00 E= 4.756127D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.364255 1 C s 105 -4.125842 4 C s
46 4.008565 2 C pz 39 -3.889020 2 C s
43 3.529287 2 C s 138 -3.309312 6 H s
80 -3.137149 3 Cl s 109 2.602163 4 C s
110 2.527882 4 C px 178 2.044228 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922512D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.500119 2 C s 43 7.961474 2 C s
10 -6.953369 1 C s 105 -3.500633 4 C s
80 -3.071410 3 Cl s 16 -3.014753 1 C py
110 2.722560 4 C px 35 -2.504280 2 C s
109 -2.425684 4 C s 177 -2.436101 10 H s
Vector 66 Occ=0.000000D+00 E= 4.981976D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.469191 4 C s 43 5.572013 2 C s
80 -5.179625 3 Cl s 10 4.948568 1 C s
109 -3.377830 4 C s 64 2.801411 3 Cl s
101 -2.270588 4 C s 110 2.093369 4 C px
168 2.062596 9 H s 127 -2.049143 5 H s
Vector 67 Occ=0.000000D+00 E= 5.124661D-01
MO Center= 4.6D-01, -8.6D-01, -7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.359222 1 C s 43 -10.240877 2 C s
39 8.443379 2 C s 105 4.023152 4 C s
10 -3.772030 1 C s 44 2.461464 2 C px
35 -2.221006 2 C s 106 2.115662 4 C px
137 -2.012404 6 H s 15 1.835255 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166680D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.560121 2 C s 10 -6.143819 1 C s
14 -4.378676 1 C s 105 3.158709 4 C s
13 2.763508 1 C pz 80 -2.704293 3 Cl s
167 2.469461 9 H s 147 2.326979 7 H s
158 2.214774 8 H s 168 -2.101155 9 H s
Vector 69 Occ=0.000000D+00 E= 5.252436D-01
MO Center= -9.2D-01, 5.2D-02, -7.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.767197 2 C s 10 -4.435389 1 C s
105 -3.979025 4 C s 14 -3.454132 1 C s
39 3.416958 2 C s 148 -3.401552 7 H s
177 -2.608102 10 H s 147 2.350115 7 H s
15 -2.279206 1 C px 12 -2.095793 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340577D-01
MO Center= 2.2D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.175720 2 C s 80 -5.345157 3 Cl s
109 -3.096616 4 C s 44 3.008249 2 C px
105 2.445924 4 C s 137 -2.318262 6 H s
46 2.059373 2 C pz 10 -2.016553 1 C s
14 1.906918 1 C s 39 1.904088 2 C s
Vector 71 Occ=0.000000D+00 E= 5.415782D-01
MO Center= -9.9D-01, -3.5D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.908150 2 C s 109 -7.711882 4 C s
39 5.363909 2 C s 105 -4.806465 4 C s
110 3.077243 4 C px 11 -2.877138 1 C px
64 -2.703943 3 Cl s 167 -2.641529 9 H s
12 -2.581753 1 C py 46 2.497243 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.470515D-01
MO Center= -8.8D-01, -2.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.449029 2 C s 14 -6.718018 1 C s
109 -6.582696 4 C s 80 5.589299 3 Cl s
10 -4.949101 1 C s 64 -4.972666 3 Cl s
39 -3.572679 2 C s 44 -3.554620 2 C px
15 -3.402923 1 C px 128 3.001937 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567924D-01
MO Center= -1.9D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.954009 2 C s 14 -17.934066 1 C s
39 11.342841 2 C s 109 -10.803255 4 C s
10 -6.103042 1 C s 177 -5.869742 10 H s
105 -4.328897 4 C s 80 -4.101689 3 Cl s
64 -3.763576 3 Cl s 178 -2.724243 10 H s
Vector 74 Occ=0.000000D+00 E= 5.840981D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.718529 1 C s 110 -5.520153 4 C px
39 5.476622 2 C s 43 -5.411649 2 C s
44 5.186122 2 C px 46 -4.864300 2 C pz
137 4.720101 6 H s 127 -4.255727 5 H s
177 -3.378991 10 H s 106 -3.217945 4 C px
Vector 75 Occ=0.000000D+00 E= 5.891162D-01
MO Center= -7.0D-01, -2.0D-01, -2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.257277 2 C s 109 -16.485078 4 C s
10 7.604409 1 C s 64 -6.856144 3 Cl s
14 6.758367 1 C s 157 -4.959203 8 H s
45 -4.132543 2 C py 167 -3.546430 9 H s
111 -2.988824 4 C py 147 -2.758569 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147223D-01
MO Center= -1.4D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.743972 2 C s 80 -11.867319 3 Cl s
105 -8.870867 4 C s 39 7.474237 2 C s
10 5.927980 1 C s 45 4.335890 2 C py
107 -3.984759 4 C py 46 3.940833 2 C pz
157 -3.813719 8 H s 41 -3.579317 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500555D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.662346 2 C s 109 -14.814290 4 C s
39 -11.085642 2 C s 105 8.019023 4 C s
80 -5.900896 3 Cl s 14 5.291736 1 C s
10 -4.387342 1 C s 46 4.151735 2 C pz
111 -3.746360 4 C py 110 3.707348 4 C px
Vector 78 Occ=0.000000D+00 E= 6.643469D-01
MO Center= -4.9D-01, -5.1D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.377302 2 C s 39 -14.414619 2 C s
14 -10.864663 1 C s 10 10.546925 1 C s
109 -10.012463 4 C s 40 4.081223 2 C px
35 3.770604 2 C s 44 -3.427899 2 C px
105 2.871392 4 C s 11 2.837510 1 C px
Vector 79 Occ=0.000000D+00 E= 7.094665D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.495633 2 C s 39 -12.552723 2 C s
14 -11.088298 1 C s 10 7.058921 1 C s
105 4.762003 4 C s 109 -4.610695 4 C s
35 3.482169 2 C s 11 2.468417 1 C px
15 -2.426313 1 C px 58 2.045122 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.283990D-01
MO Center= -1.6D-01, -6.1D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.100780 2 C s 14 4.066430 1 C s
105 -3.814039 4 C s 109 3.606793 4 C s
43 -2.530624 2 C s 106 -2.135576 4 C px
80 -2.085835 3 Cl s 136 1.748455 6 H s
12 1.735880 1 C py 147 -1.718433 7 H s
Vector 81 Occ=0.000000D+00 E= 7.551488D-01
MO Center= -3.3D-01, -2.5D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.616961 1 C s 10 5.400319 1 C s
39 -3.331272 2 C s 6 -1.861378 1 C s
80 1.806702 3 Cl s 105 -1.664766 4 C s
110 -1.519057 4 C px 11 1.441899 1 C px
46 -1.388875 2 C pz 109 1.236797 4 C s
Vector 82 Occ=0.000000D+00 E= 7.675940D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.961159 2 C s 39 -11.409881 2 C s
64 8.763699 3 Cl s 80 -6.603458 3 Cl s
10 5.112065 1 C s 14 -4.432101 1 C s
63 -3.278697 3 Cl s 35 3.092025 2 C s
105 -1.981273 4 C s 90 -1.970553 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 8.222712D-01
MO Center= -7.6D-01, -5.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.739593 2 C s 80 -2.694428 3 Cl s
109 -1.921373 4 C s 44 1.639525 2 C px
40 -1.516991 2 C px 106 1.406135 4 C px
136 -1.343537 6 H s 42 -1.228879 2 C pz
64 1.182261 3 Cl s 14 1.169750 1 C s
Vector 84 Occ=0.000000D+00 E= 8.680129D-01
MO Center= 6.9D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.939263 4 C px 40 -2.002591 2 C px
136 -1.620018 6 H s 14 1.473393 1 C s
44 1.467680 2 C px 39 1.457626 2 C s
110 -1.464140 4 C px 108 -1.409986 4 C pz
138 1.323771 6 H s 126 1.204788 5 H s
Vector 85 Occ=0.000000D+00 E= 8.898408D-01
MO Center= 1.9D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.587470 2 C s 109 -7.082931 4 C s
10 -4.856289 1 C s 105 4.329289 4 C s
39 -3.701793 2 C s 64 3.438617 3 Cl s
80 -2.541407 3 Cl s 42 -2.513277 2 C pz
40 -1.877150 2 C px 46 1.615150 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.317470D-01
MO Center= -4.8D-01, -4.1D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.188966 2 C s 42 4.398199 2 C pz
40 -3.461704 2 C px 105 -3.225252 4 C s
41 -3.079775 2 C py 10 -2.571565 1 C s
106 2.376012 4 C px 176 2.329991 10 H s
177 2.235937 10 H s 11 -2.092676 1 C px
Vector 87 Occ=0.000000D+00 E= 9.447355D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.242069 2 C s 43 -4.357224 2 C s
105 -3.838049 4 C s 14 2.852624 1 C s
109 2.509956 4 C s 46 -2.384594 2 C pz
10 -2.252267 1 C s 41 -2.114741 2 C py
110 -2.060103 4 C px 64 1.917193 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.708317D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.968601 3 Cl s 39 -5.414136 2 C s
14 -2.846580 1 C s 63 -2.114549 3 Cl s
35 2.055588 2 C s 41 -1.609673 2 C py
177 1.578025 10 H s 58 1.430053 2 C dzz
78 -1.329214 3 Cl py 107 -1.281210 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992633D-01
MO Center= -6.0D-01, -5.1D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.417192 2 C s 105 -5.077082 4 C s
39 3.848321 2 C s 109 -2.196130 4 C s
80 -1.848043 3 Cl s 12 -1.837450 1 C py
14 -1.654453 1 C s 101 1.588252 4 C s
64 -1.464079 3 Cl s 46 1.418904 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016473D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.647409 1 C s 109 -2.433203 4 C s
10 -1.909236 1 C s 12 -1.867157 1 C py
41 1.742144 2 C py 64 1.598405 3 Cl s
40 -1.524220 2 C px 146 1.526349 7 H s
43 -1.376068 2 C s 128 1.155870 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079658D+00
MO Center= -9.4D-01, -4.0D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.188639 1 C pz 42 -4.148141 2 C pz
39 -3.477142 2 C s 10 3.335921 1 C s
43 -2.524443 2 C s 14 2.175462 1 C s
64 2.041841 3 Cl s 35 1.865874 2 C s
166 1.840947 9 H s 17 -1.785974 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100392D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.849179 2 C s 39 6.195901 2 C s
14 -5.234311 1 C s 105 -4.255322 4 C s
41 -3.239153 2 C py 64 -2.867473 3 Cl s
44 -2.731083 2 C px 40 2.363173 2 C px
107 -1.919310 4 C py 12 1.877695 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112784D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.104786 2 C s 109 -4.581406 4 C s
10 -4.049864 1 C s 64 -3.918482 3 Cl s
41 3.586705 2 C py 46 3.164615 2 C pz
45 -2.384613 2 C py 105 -2.244484 4 C s
101 2.122148 4 C s 119 2.083547 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123877D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.750254 2 C s 39 -4.902869 2 C s
14 -3.502212 1 C s 109 -3.401822 4 C s
41 3.029195 2 C py 42 -2.411027 2 C pz
12 -2.183395 1 C py 35 1.753342 2 C s
45 -1.518192 2 C py 64 1.410354 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151085D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.351254 4 C s 10 -3.854469 1 C s
101 -3.578707 4 C s 46 -2.580975 2 C pz
119 -2.403319 4 C dxx 124 -2.406384 4 C dzz
6 1.875923 1 C s 39 1.683480 2 C s
43 -1.672581 2 C s 122 -1.628084 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182571D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.480807 2 C s 105 -10.846184 4 C s
39 9.791923 2 C s 10 -5.056069 1 C s
14 -5.025194 1 C s 107 -4.137802 4 C py
109 -3.626303 4 C s 101 3.052405 4 C s
80 -2.880477 3 Cl s 64 -2.492066 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194455D+00
MO Center= -5.8D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.498468 1 C s 105 -5.203885 4 C s
11 3.052232 1 C px 6 -2.744902 1 C s
40 2.706438 2 C px 43 2.660543 2 C s
29 -2.633861 1 C dzz 157 -1.844435 8 H s
27 -1.827299 1 C dyy 101 1.728892 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225419D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.273997 2 C s 10 -4.973836 1 C s
109 -4.761487 4 C s 40 -4.264992 2 C px
11 -3.081047 1 C px 105 2.853807 4 C s
39 -2.248822 2 C s 107 2.054809 4 C py
110 2.001767 4 C px 53 1.859119 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255254D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.192412 4 C s 109 -5.984067 4 C s
39 -4.426119 2 C s 41 3.914683 2 C py
10 -3.881628 1 C s 43 2.659396 2 C s
106 -2.625328 4 C px 107 2.404116 4 C py
45 -2.372689 2 C py 64 -1.968437 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257488D+00
MO Center= -6.1D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.241249 2 C s 14 -4.076062 1 C s
109 -3.265511 4 C s 39 -3.024061 2 C s
35 2.585191 2 C s 58 2.328833 2 C dzz
80 -2.068173 3 Cl s 44 -2.057292 2 C px
40 1.875695 2 C px 107 -1.763627 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302734D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.184422 2 C s 14 3.937016 1 C s
40 -2.618185 2 C px 119 2.360580 4 C dxx
10 -2.218677 1 C s 136 -2.192180 6 H s
101 2.020642 4 C s 11 1.749251 1 C px
122 1.578873 4 C dyy 27 1.314124 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320353D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.727508 2 C s 109 2.280335 4 C s
43 -2.156074 2 C s 40 -2.090674 2 C px
6 -1.657687 1 C s 24 -1.610268 1 C dxx
58 -1.562374 2 C dzz 10 1.475285 1 C s
64 -1.379295 3 Cl s 25 1.147589 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350698D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.171865 2 C s 39 -4.412582 2 C s
146 -3.094849 7 H s 101 2.815400 4 C s
119 2.813155 4 C dxx 41 2.632622 2 C py
177 -2.502191 10 H s 14 -2.451584 1 C s
27 2.301410 1 C dyy 42 -2.283117 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369739D+00
MO Center= -3.3D-01, -8.2D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.148651 2 C s 39 -7.070788 2 C s
109 -5.103577 4 C s 14 -5.022854 1 C s
40 3.783533 2 C px 35 3.138753 2 C s
80 -2.930499 3 Cl s 56 2.860553 2 C dyy
6 2.776582 1 C s 29 2.654962 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388811D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.830617 2 C s 39 7.736061 2 C s
109 -6.378258 4 C s 177 -3.766256 10 H s
80 -2.608488 3 Cl s 40 -2.558565 2 C px
10 -2.453549 1 C s 14 -2.451552 1 C s
28 -1.716922 1 C dyz 24 -1.548173 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.395675D+00
MO Center= 3.1D-01, -1.3D+00, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.583633 2 C s 10 -4.738945 1 C s
43 -4.244675 2 C s 109 4.027211 4 C s
137 -2.895349 6 H s 35 -2.248226 2 C s
106 2.201439 4 C px 146 -2.116316 7 H s
136 -1.969711 6 H s 56 -1.917452 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412930D+00
MO Center= -7.8D-01, -9.2D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.701863 4 C s 105 4.621653 4 C s
156 2.997782 8 H s 101 -2.622182 4 C s
166 -2.633646 9 H s 13 -2.599389 1 C pz
126 2.599555 5 H s 122 -2.579580 4 C dyy
43 2.491716 2 C s 28 2.367385 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425939D+00
MO Center= 3.3D-02, -1.2D+00, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.286794 2 C s 10 -5.475266 1 C s
109 -4.974217 4 C s 105 4.621400 4 C s
80 -3.463583 3 Cl s 39 -2.657435 2 C s
6 2.500084 1 C s 29 2.407924 1 C dzz
166 -2.403017 9 H s 127 -2.206488 5 H s
Vector 109 Occ=0.000000D+00 E= 1.446000D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.383122 1 C s 6 -5.944645 1 C s
29 -4.969091 1 C dzz 39 -4.278400 2 C s
105 3.901982 4 C s 27 -3.680519 1 C dyy
24 -3.610648 1 C dxx 156 3.300107 8 H s
166 3.091085 9 H s 14 -3.010444 1 C s
Vector 110 Occ=0.000000D+00 E= 1.491471D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.032093 2 C s 105 -8.749344 4 C s
109 7.996260 4 C s 43 -6.962323 2 C s
10 -6.237145 1 C s 14 -4.042643 1 C s
157 3.193530 8 H s 53 -2.690639 2 C dxx
35 -2.519979 2 C s 110 -2.528197 4 C px
Vector 111 Occ=0.000000D+00 E= 1.509408D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.007270 2 C s 10 -7.355416 1 C s
43 -5.826188 2 C s 56 -3.194548 2 C dyy
26 -2.828446 1 C dxz 35 -2.805140 2 C s
58 -2.618705 2 C dzz 55 -2.156387 2 C dxz
109 2.151574 4 C s 105 2.122056 4 C s
Vector 112 Occ=0.000000D+00 E= 1.530148D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.269720 2 C s 105 -8.751630 4 C s
43 5.829953 2 C s 10 4.491700 1 C s
80 -3.177417 3 Cl s 157 -2.845570 8 H s
54 -2.627907 2 C dxy 177 -2.581671 10 H s
14 2.334923 1 C s 41 -2.323533 2 C py
Vector 113 Occ=0.000000D+00 E= 1.545522D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.633653 2 C s 43 -12.973485 2 C s
14 10.298900 1 C s 10 -6.880139 1 C s
35 -6.131345 2 C s 58 -4.865885 2 C dzz
6 4.721730 1 C s 176 4.668475 10 H s
56 -3.838612 2 C dyy 53 -3.528706 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642930D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.402416 2 C s 109 -5.251329 4 C s
136 5.274313 6 H s 119 -4.602284 4 C dxx
176 -4.259401 10 H s 64 -3.955983 3 Cl s
57 -3.396202 2 C dyz 101 -3.253462 4 C s
10 -2.744984 1 C s 27 2.680818 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.686161D+00
MO Center= -4.3D-02, -4.8D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.640248 1 C s 126 -4.633003 5 H s
80 -3.859909 3 Cl s 64 3.592642 3 Cl s
53 -3.511469 2 C dxx 6 3.477037 1 C s
101 3.490365 4 C s 54 3.464294 2 C dxy
123 -3.397234 4 C dyz 39 2.683454 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758276D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.081162 3 Cl s 39 -6.406775 2 C s
80 -5.565026 3 Cl s 95 -4.639015 3 Cl dzz
90 -4.600154 3 Cl dxx 93 -4.620646 3 Cl dyy
35 3.156497 2 C s 53 2.852832 2 C dxx
109 2.770480 4 C s 58 2.537480 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243376D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.265296 4 C s 43 -1.777943 2 C s
14 -1.425897 1 C s 75 1.428347 3 Cl py
74 -1.399880 3 Cl px 72 -1.267351 3 Cl py
71 1.252400 3 Cl px 78 -0.927085 3 Cl py
77 0.856556 3 Cl px 76 -0.739508 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258255D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.505437 2 C s 39 -2.589232 2 C s
76 1.512755 3 Cl pz 14 -1.421814 1 C s
74 -1.423745 3 Cl px 73 -1.351838 3 Cl pz
71 1.256874 3 Cl px 80 -1.166839 3 Cl s
10 1.001220 1 C s 109 -1.001975 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329789D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.733759 2 C s 39 3.162601 2 C s
14 -2.159738 1 C s 105 -2.114479 4 C s
10 -1.983307 1 C s 109 -1.668559 4 C s
85 1.175714 3 Cl dxy 6 0.861149 1 C s
46 0.825622 2 C pz 91 -0.750832 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.351082D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.136208 2 C s 105 -2.139351 4 C s
10 1.857060 1 C s 109 -1.673532 4 C s
14 1.322089 1 C s 80 -1.092426 3 Cl s
40 1.019687 2 C px 107 -0.958297 4 C py
46 0.935354 2 C pz 86 -0.835016 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362552D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.788137 3 Cl s 109 -1.642238 4 C s
75 1.526658 3 Cl py 42 1.495972 2 C pz
39 1.439145 2 C s 76 1.266501 3 Cl pz
45 -1.147297 2 C py 72 -1.134517 3 Cl py
73 -0.928686 3 Cl pz 46 -0.768681 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423625D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.750345 2 C s 40 -1.489941 2 C px
101 1.197054 4 C s 10 -1.152253 1 C s
126 -1.116000 5 H s 86 1.103332 3 Cl dxz
136 -1.062273 6 H s 156 1.032896 8 H s
43 0.980700 2 C s 109 -0.929596 4 C s
Vector 123 Occ=0.000000D+00 E= 2.460391D+00
MO Center= 4.0D-01, 7.3D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.899574 1 C s 43 -2.893572 2 C s
39 2.822770 2 C s 109 1.459941 4 C s
41 -1.220134 2 C py 46 1.206133 2 C pz
105 -1.072672 4 C s 177 1.020914 10 H s
42 0.958345 2 C pz 178 0.948282 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575362D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.343543 2 C s 109 -3.398671 4 C s
146 -2.658076 7 H s 156 2.302320 8 H s
176 2.306476 10 H s 13 -1.802447 1 C pz
42 1.775750 2 C pz 14 -1.670318 1 C s
39 -1.529983 2 C s 64 -1.350447 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596758D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.413656 3 Cl s 39 -3.915702 2 C s
43 -3.442620 2 C s 90 -1.752268 3 Cl dxx
63 -1.704273 3 Cl s 94 1.518854 3 Cl dyz
41 -1.351047 2 C py 88 -1.268438 3 Cl dyz
14 1.140847 1 C s 93 -1.122259 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660418D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.127488 9 H s 14 2.627987 1 C s
109 -2.617917 4 C s 136 -2.507907 6 H s
64 -2.428179 3 Cl s 44 1.354090 2 C px
45 -1.189246 2 C py 13 1.147350 1 C pz
41 1.071169 2 C py 165 -1.022057 9 H s
Vector 127 Occ=0.000000D+00 E= 2.675961D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.504810 4 C s 126 3.043672 5 H s
64 2.468720 3 Cl s 136 1.690981 6 H s
80 -1.377325 3 Cl s 101 -1.221834 4 C s
128 -1.141733 5 H s 166 -1.135167 9 H s
108 -1.041697 4 C pz 45 1.008001 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707482D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.411592 1 C s 126 1.982298 5 H s
101 -1.236584 4 C s 146 -1.229980 7 H s
176 -1.204822 10 H s 39 -1.185526 2 C s
104 -1.116192 4 C pz 14 -1.043694 1 C s
156 -1.036362 8 H s 119 -0.912748 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.772101D+00
MO Center= 4.5D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.466287 2 C s 136 2.720415 6 H s
146 -2.513259 7 H s 126 -2.263309 5 H s
176 2.131682 10 H s 106 -2.010382 4 C px
14 -1.935188 1 C s 12 1.814814 1 C py
110 1.664723 4 C px 166 1.535447 9 H s
Vector 130 Occ=0.000000D+00 E= 2.840954D+00
MO Center= -2.4D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.191592 10 H s 14 3.995361 1 C s
43 -3.163664 2 C s 42 2.118513 2 C pz
146 1.882259 7 H s 40 -1.745239 2 C px
44 1.628461 2 C px 166 1.593606 9 H s
41 -1.500952 2 C py 46 -1.489888 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861405D+00
MO Center= -3.4D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.592284 2 C s 14 4.548918 1 C s
136 3.222879 6 H s 156 2.889420 8 H s
176 -2.762402 10 H s 166 2.533209 9 H s
101 -2.505522 4 C s 126 2.127422 5 H s
35 1.751854 2 C s 109 1.683338 4 C s
Vector 132 Occ=0.000000D+00 E= 2.937086D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.806355 8 H s 10 -2.441631 1 C s
126 -2.027369 5 H s 43 -1.732155 2 C s
166 1.642880 9 H s 105 1.413877 4 C s
14 1.367995 1 C s 123 -1.055864 4 C dyz
6 -0.976082 1 C s 164 -0.894794 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021153D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.731490 7 H s 43 2.485795 2 C s
109 -1.981152 4 C s 136 -1.875494 6 H s
105 1.443824 4 C s 12 1.330206 1 C py
10 1.027164 1 C s 126 -0.906934 5 H s
25 -0.808142 1 C dxy 16 -0.752490 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082423D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.455576 2 C s 166 -2.029390 9 H s
28 1.305245 1 C dyz 156 1.231015 8 H s
13 -1.189648 1 C pz 176 1.183008 10 H s
26 0.999499 1 C dxz 42 0.966398 2 C pz
80 -0.886953 3 Cl s 22 -0.838958 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135732D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696704 2 C s 109 -1.424564 4 C s
14 -1.195861 1 C s 39 -1.201117 2 C s
156 1.120997 8 H s 146 -0.961112 7 H s
26 0.857375 1 C dxz 41 0.813066 2 C py
20 -0.746720 1 C dxz 27 0.669944 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180567D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.272650 2 C s 105 -2.247981 4 C s
126 2.170676 5 H s 123 1.480605 4 C dyz
156 1.216076 8 H s 121 1.079514 4 C dxz
117 -1.068456 4 C dyz 166 1.073687 9 H s
6 -1.056628 1 C s 146 0.950433 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214262D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.371666 1 C s 39 -2.789491 2 C s
176 -1.737318 10 H s 35 1.684173 2 C s
42 -1.589979 2 C pz 53 1.499370 2 C dxx
40 1.257729 2 C px 166 -1.101572 9 H s
123 1.086385 4 C dyz 64 1.049318 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.229940D+00
MO Center= 9.9D-02, -6.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879876 2 C s 109 -2.323523 4 C s
39 -2.162372 2 C s 35 1.809170 2 C s
156 1.632171 8 H s 64 1.602372 3 Cl s
40 -1.586191 2 C px 41 -1.551114 2 C py
10 -1.457712 1 C s 57 -1.439780 2 C dyz
Vector 139 Occ=0.000000D+00 E= 3.295614D+00
MO Center= 5.2D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.948123 4 C s 10 -3.379261 1 C s
109 -1.547485 4 C s 137 1.272934 6 H s
39 -1.254640 2 C s 11 -1.121179 1 C px
41 1.123751 2 C py 107 1.103805 4 C py
106 -1.096685 4 C px 42 -1.085618 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314837D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.688699 1 C s 39 -3.132399 2 C s
126 -2.658706 5 H s 11 2.573363 1 C px
43 -2.382531 2 C s 40 2.255293 2 C px
6 -1.965757 1 C s 101 1.893139 4 C s
109 1.891183 4 C s 27 -1.706089 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.353445D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.218670 8 H s 39 -1.066764 2 C s
35 0.950738 2 C s 13 -0.891102 1 C pz
6 -0.886238 1 C s 146 0.794254 7 H s
104 0.785026 4 C pz 56 0.770963 2 C dyy
117 0.772412 4 C dyz 53 0.763214 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.399802D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.936258 2 C s 109 -2.515218 4 C s
176 -2.205418 10 H s 42 -2.083271 2 C pz
136 -1.784529 6 H s 41 1.722470 2 C py
10 -1.683423 1 C s 35 1.493606 2 C s
11 -1.477339 1 C px 102 1.354552 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407325D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.320375 2 C s 10 -2.708994 1 C s
40 -2.546062 2 C px 105 -2.140719 4 C s
11 -2.121001 1 C px 101 1.758172 4 C s
126 -1.634376 5 H s 24 -1.452865 1 C dxx
14 1.423344 1 C s 53 1.337924 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429434D+00
MO Center= -9.0D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.653213 2 C s 10 2.552487 1 C s
156 2.533744 8 H s 9 -2.216594 1 C pz
39 -2.057184 2 C s 11 1.796322 1 C px
40 1.685243 2 C px 57 1.673340 2 C dyz
13 -1.481908 1 C pz 166 -1.382059 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450364D+00
MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.108288 2 C py 109 -1.873144 4 C s
12 -1.544904 1 C py 26 -1.493344 1 C dxz
25 -1.363731 1 C dxy 105 1.337553 4 C s
43 1.299844 2 C s 146 1.135689 7 H s
136 -1.121015 6 H s 45 -1.052363 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473376D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.254158 2 C s 109 3.635025 4 C s
43 -3.323910 2 C s 105 -2.997264 4 C s
176 2.847803 10 H s 42 2.444870 2 C pz
41 -2.190578 2 C py 58 -1.780799 2 C dzz
106 1.648516 4 C px 38 1.620918 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539281D+00
MO Center= -2.9D-01, -4.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.444054 2 C dxy 105 2.134230 4 C s
25 1.965052 1 C dxy 39 -1.925335 2 C s
146 1.887375 7 H s 107 1.800951 4 C py
43 -1.437749 2 C s 55 -1.432714 2 C dxz
14 1.206869 1 C s 40 -1.192569 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550289D+00
MO Center= -3.1D-01, -3.6D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.881347 2 C s 156 -2.935037 8 H s
14 -2.844068 1 C s 6 2.698020 1 C s
176 -2.652471 10 H s 40 2.335542 2 C px
29 2.088844 1 C dzz 105 -2.071873 4 C s
166 -2.065405 9 H s 56 1.937696 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565664D+00
MO Center= -7.4D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151825 2 C s 166 2.719679 9 H s
57 2.447486 2 C dyz 176 2.444718 10 H s
28 -2.407641 1 C dyz 39 2.345081 2 C s
105 -2.271717 4 C s 9 2.242325 1 C pz
13 2.074046 1 C pz 126 -1.972282 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584629D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.846610 7 H s 166 -2.564354 9 H s
8 -2.320657 1 C py 55 2.099238 2 C dxz
28 1.916928 1 C dyz 12 -1.665039 1 C py
126 -1.593976 5 H s 25 1.391444 1 C dxy
26 1.210202 1 C dxz 49 -1.126486 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611338D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.846178 2 C s 14 -3.424858 1 C s
136 -2.690912 6 H s 109 -2.663341 4 C s
101 2.550044 4 C s 119 2.306482 4 C dxx
176 -2.275715 10 H s 58 1.940796 2 C dzz
54 1.818403 2 C dxy 126 -1.734621 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687094D+00
MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.271314 2 C dxy 120 2.118411 4 C dxy
136 1.973691 6 H s 102 -1.923848 4 C px
123 -1.830197 4 C dyz 146 -1.835617 7 H s
126 -1.734764 5 H s 119 -1.441026 4 C dxx
122 1.111593 4 C dyy 176 -1.082189 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738345D+00
MO Center= -1.3D+00, -6.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.782607 2 C s 136 1.568961 6 H s
102 -1.409611 4 C px 120 1.189527 4 C dxy
109 1.165748 4 C s 123 -1.096535 4 C dyz
119 -0.981682 4 C dxx 146 -0.878873 7 H s
126 -0.801167 5 H s 105 -0.793770 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847483D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.748893 2 C s 39 0.832630 2 C s
25 -0.812965 1 C dxy 176 -0.753356 10 H s
109 -0.701440 4 C s 136 0.628873 6 H s
129 0.572465 5 H px 102 -0.569119 4 C px
119 -0.558202 4 C dxx 132 -0.533907 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873593D+00
MO Center= -1.6D-01, -1.0D+00, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.934880 1 C s 109 -1.299213 4 C s
43 -1.243408 2 C s 105 1.173846 4 C s
11 -1.069685 1 C px 57 0.995274 2 C dyz
157 -0.978396 8 H s 15 0.901067 1 C px
136 -0.879253 6 H s 40 -0.846916 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885835D+00
MO Center= -2.9D-02, -1.5D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.066242 2 C s 109 -1.299377 4 C s
80 -1.267286 3 Cl s 46 1.222791 2 C pz
39 -0.955665 2 C s 110 0.915380 4 C px
11 -0.876781 1 C px 44 -0.846702 2 C px
136 -0.792127 6 H s 121 -0.782881 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888387D+00
MO Center= 9.6D-01, -1.8D+00, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.798127 2 C s 39 1.722729 2 C s
10 -1.037671 1 C s 141 0.935007 6 H pz
109 -0.872594 4 C s 64 -0.824001 3 Cl s
144 -0.823298 6 H pz 80 -0.786582 3 Cl s
108 0.721877 4 C pz 127 -0.643024 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940516D+00
MO Center= -1.1D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.065370 6 H s 42 1.001139 2 C pz
109 -0.994063 4 C s 46 0.860905 2 C pz
64 -0.832701 3 Cl s 176 0.819768 10 H s
39 0.814316 2 C s 40 -0.803979 2 C px
177 0.806290 10 H s 119 -0.795994 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961068D+00
MO Center= -9.2D-01, -5.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.202652 1 C s 43 -1.820613 2 C s
11 -1.112644 1 C px 39 -1.117391 2 C s
126 -1.063890 5 H s 105 0.943622 4 C s
44 0.924316 2 C px 64 0.921748 3 Cl s
6 0.913433 1 C s 55 0.903875 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003701D+00
MO Center= -3.6D-01, 6.3D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.876690 2 C s 41 1.258596 2 C py
40 1.248413 2 C px 14 -1.217520 1 C s
166 0.826718 9 H s 10 0.713658 1 C s
64 -0.699071 3 Cl s 119 0.661114 4 C dxx
120 -0.650926 4 C dxy 136 -0.650890 6 H s
Vector 161 Occ=0.000000D+00 E= 4.013873D+00
MO Center= -5.1D-01, -8.2D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.539208 2 C s 105 -1.723514 4 C s
43 -1.566932 2 C s 14 1.249612 1 C s
107 -1.021445 4 C py 13 0.858411 1 C pz
101 0.860748 4 C s 35 -0.831750 2 C s
109 0.775427 4 C s 122 0.683283 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044666D+00
MO Center= -1.1D+00, -4.0D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.012646 4 C s 39 -1.561569 2 C s
42 -1.012510 2 C pz 12 0.951182 1 C py
107 0.907180 4 C py 106 -0.815639 4 C px
28 0.790774 1 C dyz 54 -0.743067 2 C dxy
101 -0.729490 4 C s 160 0.669367 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052691D+00
MO Center= -5.0D-01, -6.9D-02, -9.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.013896 4 C s 41 1.785587 2 C py
10 -1.493602 1 C s 40 -1.188170 2 C px
43 -1.020415 2 C s 182 0.828818 10 H px
107 0.775864 4 C py 13 -0.743695 1 C pz
179 -0.745097 10 H px 39 -0.695807 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086623D+00
MO Center= -5.3D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075733 2 C s 105 -2.468981 4 C s
10 -1.549139 1 C s 107 -1.494008 4 C py
12 1.117412 1 C py 106 1.079569 4 C px
35 -0.919939 2 C s 41 -0.905380 2 C py
101 0.729777 4 C s 119 0.703623 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.175932D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.985916 2 C s 105 -2.786976 4 C s
126 1.535835 5 H s 10 -1.505633 1 C s
121 1.439775 4 C dxz 11 -1.416600 1 C px
136 1.319644 6 H s 103 1.175051 4 C py
55 -1.003075 2 C dxz 57 -0.956662 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204143D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.287734 2 C s 64 -2.360408 3 Cl s
109 -2.184907 4 C s 136 1.929064 6 H s
39 1.818940 2 C s 10 1.713907 1 C s
14 1.425119 1 C s 119 -1.405679 4 C dxx
105 -1.333853 4 C s 146 -1.135029 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485835D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.669245 2 C s 109 -2.457454 4 C s
80 -2.076462 3 Cl s 14 2.034763 1 C s
64 -1.440016 3 Cl s 177 -1.334799 10 H s
126 -1.193382 5 H s 136 -1.141576 6 H s
6 1.009056 1 C s 105 0.955840 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502668D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.198598 3 Cl s 63 6.664713 3 Cl s
90 -4.324475 3 Cl dxx 93 -4.287773 3 Cl dyy
95 -4.263886 3 Cl dzz 62 -3.702575 3 Cl s
80 -3.486482 3 Cl s 109 3.247218 4 C s
84 -3.154487 3 Cl dxx 87 -3.150357 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747957D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.180341 2 C s 36 -1.502854 2 C px
7 -1.262359 1 C px 64 1.202487 3 Cl s
80 -1.175893 3 Cl s 40 -1.070697 2 C px
103 1.005706 4 C py 6 -0.942359 1 C s
14 -0.903617 1 C s 24 -0.906661 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885377D+00
MO Center= 2.6D-01, -1.3D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.644424 2 C s 14 -1.621958 1 C s
109 -1.223873 4 C s 103 -1.023215 4 C py
127 0.988991 5 H s 37 -0.859741 2 C py
114 0.846968 4 C dxy 80 -0.810521 3 Cl s
104 0.798022 4 C pz 110 0.772332 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917175D+00
MO Center= 5.1D-01, -9.0D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.351064 2 C s 14 -1.197534 1 C s
177 -1.081274 10 H s 110 -1.042892 4 C px
137 1.015965 6 H s 102 0.997615 4 C px
46 -0.973784 2 C pz 37 -0.904792 2 C py
178 -0.886717 10 H s 56 0.854964 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968441D+00
MO Center= -1.6D+00, -5.2D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.403284 4 C s 166 -1.152425 9 H s
22 1.130703 1 C dyz 9 -1.117218 1 C pz
64 1.102976 3 Cl s 126 0.971835 5 H s
8 -0.920067 1 C py 55 -0.853335 2 C dxz
176 -0.806962 10 H s 80 -0.720579 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988399D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.523957 2 C s 109 -2.139894 4 C s
8 1.167764 1 C py 54 1.079477 2 C dxy
146 -1.080321 7 H s 9 -0.943076 1 C pz
150 0.827528 7 H py 39 -0.800877 2 C s
55 -0.785741 2 C dxz 156 0.750354 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594479D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820321 4 C s 39 5.672354 2 C s
105 4.203685 4 C s 43 -3.840515 2 C s
35 3.255789 2 C s 113 -2.610603 4 C dxx
116 -2.619570 4 C dyy 118 -2.610079 4 C dzz
14 1.945430 1 C s 50 -1.890334 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693037D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.243788 1 C s 6 6.119173 1 C s
39 3.407330 2 C s 18 -2.943142 1 C dxx
21 -2.936219 1 C dyy 23 -2.941086 1 C dzz
43 -2.418589 2 C s 27 -2.351433 1 C dyy
24 -2.295108 1 C dxx 29 -2.267021 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736415D+00
MO Center= -6.9D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.490940 2 C s 105 -4.894038 4 C s
10 -4.122253 1 C s 35 4.134215 2 C s
101 -3.336413 4 C s 52 -2.339350 2 C dzz
50 -2.312108 2 C dyy 47 -2.288674 2 C dxx
58 -2.293838 2 C dzz 6 -2.183169 1 C s
Vector 177 Occ=0.000000D+00 E= 1.418017D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062113 3 Cl s 63 4.921839 3 Cl s
61 -3.140455 3 Cl s 84 -2.625841 3 Cl dxx
87 -2.628372 3 Cl dyy 89 -2.628065 3 Cl dzz
90 -2.041641 3 Cl dxx 93 -2.028191 3 Cl dyy
95 -2.029449 3 Cl dzz 109 1.531913 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582262D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.620782 3 Cl pz 67 2.599471 3 Cl pz
69 -2.247775 3 Cl py 66 -2.229375 3 Cl py
73 -1.868006 3 Cl pz 43 1.703338 2 C s
72 1.600276 3 Cl py 109 -1.084778 4 C s
76 1.016077 3 Cl pz 75 -0.871737 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584394D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235705 3 Cl px 65 3.209861 3 Cl px
71 -2.307754 3 Cl px 74 1.259549 3 Cl px
69 -1.021903 3 Cl py 66 -1.013860 3 Cl py
72 0.730264 3 Cl py 70 -0.668747 3 Cl pz
67 -0.663507 3 Cl pz 77 -0.600422 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682241D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488227 3 Cl py 69 2.485336 3 Cl py
67 2.214329 3 Cl pz 70 2.211602 3 Cl pz
39 1.963972 2 C s 72 -1.919090 3 Cl py
73 -1.709876 3 Cl pz 43 -1.368358 2 C s
75 1.348809 3 Cl py 65 1.241936 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444182D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.051169 4 C s 101 5.621830 4 C s
39 5.287834 2 C s 97 -3.993190 4 C s
43 -3.842377 2 C s 116 -2.440030 4 C dyy
118 -2.432224 4 C dzz 113 -2.408637 4 C dxx
14 2.374757 1 C s 96 2.259526 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482739D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.643020 1 C s 6 5.473650 1 C s
2 -4.171136 1 C s 39 3.393169 2 C s
105 -3.138706 4 C s 24 -2.589201 1 C dxx
18 -2.561676 1 C dxx 21 -2.535757 1 C dyy
23 -2.546717 1 C dzz 27 -2.528647 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523867D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.496483 2 C s 10 -5.212028 1 C s
105 -4.865507 4 C s 35 4.094425 2 C s
43 -4.012921 2 C s 31 -3.926731 2 C s
58 -3.049014 2 C dzz 53 -2.925814 2 C dxx
56 -2.911010 2 C dyy 109 2.896330 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767052 3 Cl s
59 -1.555155 3 Cl s 64 1.134123 3 Cl s
63 1.098654 3 Cl s 62 0.780893 3 Cl s
84 -0.620474 3 Cl dxx 87 -0.621000 3 Cl dyy
89 -0.620877 3 Cl dzz 90 -0.452846 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006711D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959592D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451132 2 C s
39 0.093502 2 C s 43 -0.037665 2 C s
35 0.026499 2 C s 53 -0.026319 2 C dxx
56 -0.025730 2 C dyy 58 -0.025322 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.906939D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451529 4 C s
105 0.061265 4 C s 101 0.035481 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894593D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451073 1 C s
10 0.070536 1 C s 6 0.035355 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163510D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612590 3 Cl s 61 0.499432 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.989001D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.836696 3 Cl py 67 0.829224 3 Cl pz
65 0.360254 3 Cl px 69 0.225737 3 Cl py
70 0.223715 3 Cl pz 68 0.097193 3 Cl px
72 0.037065 3 Cl py 73 0.036744 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979327D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.852408 3 Cl py 65 -0.691486 3 Cl px
67 -0.559651 3 Cl pz 69 0.229902 3 Cl py
68 -0.186498 3 Cl px 70 -0.150940 3 Cl pz
72 0.037503 3 Cl py 71 -0.030416 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979045D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953933 3 Cl px 67 -0.718956 3 Cl pz
66 0.301811 3 Cl py 68 0.257280 3 Cl px
70 -0.193904 3 Cl pz 69 0.081400 3 Cl py
71 0.041943 3 Cl px 73 -0.031621 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.741030D-01
MO Center= 7.1D-02, 9.9D-02, -7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438327 3 Cl s 35 0.330009 2 C s
62 -0.243680 3 Cl s 6 0.164792 1 C s
64 0.155700 3 Cl s 101 0.145270 4 C s
61 -0.135941 3 Cl s 31 -0.111762 2 C s
30 -0.075774 2 C s 105 0.073768 4 C s
Vector 10 Occ=1.000000D+00 E=-6.849978D-01
MO Center= -9.7D-02, 2.3D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547461 3 Cl s 62 -0.301894 3 Cl s
6 -0.244813 1 C s 64 0.223354 3 Cl s
35 -0.178031 2 C s 61 -0.167200 3 Cl s
101 -0.139041 4 C s 43 0.106978 2 C s
2 0.088362 1 C s 60 0.081416 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238507D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324403 4 C s 6 0.310308 1 C s
105 -0.131609 4 C s 97 0.116784 4 C s
10 0.113297 1 C s 2 -0.110759 1 C s
36 -0.103005 2 C px 63 0.102557 3 Cl s
35 -0.099311 2 C s 136 -0.081968 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242391D-01
MO Center= 9.9D-03, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314770 2 C s 101 -0.233329 4 C s
63 -0.146456 3 Cl s 6 -0.141188 1 C s
176 0.130919 10 H s 126 -0.123117 5 H s
175 0.107067 10 H s 64 -0.103751 3 Cl s
31 -0.096307 2 C s 105 -0.096731 4 C s
Vector 13 Occ=1.000000D+00 E=-4.361616D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181820 6 H s 102 0.163304 4 C px
38 -0.151849 2 C pz 98 0.122885 4 C px
135 0.114324 6 H s 176 0.114318 10 H s
9 -0.105602 1 C pz 146 0.103946 7 H s
34 -0.103373 2 C pz 35 -0.098720 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037238D-01
MO Center= -6.7D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180674 1 C py 37 0.167539 2 C py
166 -0.167439 9 H s 64 -0.134986 3 Cl s
76 -0.133769 3 Cl pz 4 0.127416 1 C py
165 -0.115232 9 H s 74 -0.113408 3 Cl px
75 -0.113123 3 Cl py 63 -0.112470 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912503D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183253 5 H s 36 0.167946 2 C px
103 0.161487 4 C py 156 0.151004 8 H s
7 -0.145812 1 C px 9 0.121328 1 C pz
125 -0.119105 5 H s 99 0.116973 4 C py
75 -0.114024 3 Cl py 32 0.110798 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438423D-01
MO Center= -2.6D-01, -6.4D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.175973 2 C px 136 0.168484 6 H s
7 0.167170 1 C px 102 0.148040 4 C px
75 0.127443 3 Cl py 9 0.121292 1 C pz
126 -0.118041 5 H s 32 -0.116564 2 C px
40 -0.115685 2 C px 146 -0.114619 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369193D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169975 1 C py 156 -0.157040 8 H s
76 0.152185 3 Cl pz 146 0.152378 7 H s
37 -0.150571 2 C py 43 -0.135417 2 C s
4 0.122272 1 C py 12 0.121949 1 C py
176 -0.122168 10 H s 103 0.118430 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262937D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.231684 3 Cl py 166 -0.160403 9 H s
66 -0.148884 3 Cl py 76 0.149112 3 Cl pz
38 -0.141501 2 C pz 9 0.138828 1 C pz
78 0.117692 3 Cl py 8 0.115634 1 C py
42 -0.115333 2 C pz 72 0.110207 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578612D-01
MO Center= 4.8D-01, 8.3D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.355370 3 Cl px 75 -0.313453 3 Cl py
76 0.261693 3 Cl pz 77 0.235194 3 Cl px
65 -0.220018 3 Cl px 78 -0.214075 3 Cl py
66 0.194240 3 Cl py 79 0.170132 3 Cl pz
71 0.164315 3 Cl px 67 -0.162343 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532747D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.396182 3 Cl px 76 -0.335202 3 Cl pz
77 0.264878 3 Cl px 65 -0.245279 3 Cl px
79 -0.225495 3 Cl pz 67 0.207366 3 Cl pz
71 0.183449 3 Cl px 75 0.163173 3 Cl py
73 -0.155051 3 Cl pz 176 -0.115197 10 H s
Vector 21 Occ=0.000000D+00 E=-1.349113D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.451584 2 C s 80 -0.381477 3 Cl s
108 0.279761 4 C pz 75 0.264039 3 Cl py
104 0.255322 4 C pz 78 0.222330 3 Cl py
46 0.190986 2 C pz 107 0.183176 4 C py
100 0.174537 4 C pz 66 -0.158910 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.266350D-02
MO Center= 2.2D-01, 9.4D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.883962 2 C s 80 -1.236409 3 Cl s
178 -0.895005 10 H s 14 0.804518 1 C s
45 0.731683 2 C py 39 0.507089 2 C s
158 -0.507433 8 H s 44 0.440842 2 C px
148 -0.414478 7 H s 83 0.393035 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.575797D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.589101 1 C s 43 -1.816666 2 C s
109 1.510932 4 C s 168 -1.198807 9 H s
178 -0.825031 10 H s 46 -0.813554 2 C pz
80 0.694603 3 Cl s 128 -0.666671 5 H s
148 -0.664136 7 H s 44 0.573256 2 C px
Vector 24 Occ=0.000000D+00 E= 4.252714D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.735982 1 C s 43 -2.613314 2 C s
178 2.360585 10 H s 158 -1.429200 8 H s
128 -1.322691 5 H s 46 0.878094 2 C pz
138 0.726290 6 H s 177 0.544467 10 H s
45 -0.526959 2 C py 110 -0.467273 4 C px
Vector 25 Occ=0.000000D+00 E= 7.742562D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.582772 1 C s 109 -2.548351 4 C s
138 2.014911 6 H s 128 1.396862 5 H s
148 -1.226794 7 H s 43 -0.721754 2 C s
168 -0.630495 9 H s 110 -0.567926 4 C px
178 -0.528441 10 H s 158 -0.521719 8 H s
Vector 26 Occ=0.000000D+00 E= 2.757630D-02
MO Center= -1.4D+00, 5.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.973980 9 H s 148 -2.506253 7 H s
16 1.081254 1 C py 128 0.983674 5 H s
138 -0.966021 6 H s 44 -0.945231 2 C px
158 -0.891658 8 H s 43 -0.782555 2 C s
14 -0.596507 1 C s 17 0.521132 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.495399D-02
MO Center= -1.2D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.289619 2 C s 14 -4.676154 1 C s
109 -3.918935 4 C s 138 3.509687 6 H s
178 -2.909241 10 H s 128 -2.384540 5 H s
46 -1.539505 2 C pz 112 1.537136 4 C pz
15 -1.492308 1 C px 168 1.434145 9 H s
Vector 28 Occ=0.000000D+00 E= 4.371613D-02
MO Center= -9.3D-01, -8.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.913056 2 C s 128 3.843041 5 H s
158 -3.472257 8 H s 109 -3.443090 4 C s
148 3.319454 7 H s 138 -3.045273 6 H s
110 2.725520 4 C px 16 -1.745687 1 C py
44 -1.522115 2 C px 46 1.095184 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.580413D-02
MO Center= 1.5D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.064911 2 C s 109 -6.974977 4 C s
14 -5.930676 1 C s 168 -3.721168 9 H s
178 3.113498 10 H s 46 2.567449 2 C pz
158 2.406028 8 H s 17 -2.297376 1 C pz
15 -2.241311 1 C px 44 -2.098448 2 C px
Vector 30 Occ=0.000000D+00 E= 6.978738D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.680452 2 C s 109 -8.014184 4 C s
14 -6.702290 1 C s 45 -4.301682 2 C py
158 2.352590 8 H s 16 2.295873 1 C py
111 -2.246300 4 C py 178 2.068997 10 H s
44 -1.880761 2 C px 110 1.754877 4 C px
Vector 31 Occ=0.000000D+00 E= 7.327231D-02
MO Center= -3.8D-01, 2.3D-02, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.798846 2 C s 14 -8.650565 1 C s
44 -4.501673 2 C px 15 -3.571239 1 C px
80 -2.926590 3 Cl s 178 2.446074 10 H s
46 2.417991 2 C pz 128 2.059736 5 H s
110 1.723962 4 C px 138 -1.403648 6 H s
Vector 32 Occ=0.000000D+00 E= 8.462787D-02
MO Center= -2.4D-01, 1.3D-02, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.399093 2 C s 109 -9.421489 4 C s
14 -5.421016 1 C s 45 -3.892085 2 C py
111 -2.547347 4 C py 138 -2.486392 6 H s
178 2.205708 10 H s 110 2.147695 4 C px
168 2.099145 9 H s 46 1.960918 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.169648D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.373150 4 C s 14 4.098180 1 C s
44 3.109614 2 C px 45 -2.257094 2 C py
128 2.200829 5 H s 43 -1.628345 2 C s
105 -1.368568 4 C s 158 -1.138857 8 H s
111 0.990091 4 C py 148 0.939362 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063134D-01
MO Center= -5.2D-02, 1.4D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.369642 4 C s 46 -5.956042 2 C pz
43 -3.961386 2 C s 45 3.792581 2 C py
80 3.285808 3 Cl s 178 -3.203445 10 H s
17 2.770915 1 C pz 158 -2.518904 8 H s
15 -1.998568 1 C px 138 -1.763095 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093508D-01
MO Center= -7.0D-01, -1.8D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.511423 1 C s 109 -6.955362 4 C s
43 -6.241128 2 C s 45 -5.705178 2 C py
44 4.424026 2 C px 80 3.593697 3 Cl s
15 3.033072 1 C px 111 -2.740580 4 C py
148 -2.188179 7 H s 112 2.019159 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127323D-01
MO Center= 4.3D-02, -5.0D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.355560 2 C s 109 -15.799037 4 C s
44 7.557225 2 C px 14 6.641287 1 C s
80 -5.642583 3 Cl s 111 -4.906545 4 C py
46 4.241832 2 C pz 158 2.575761 8 H s
17 -2.316283 1 C pz 15 2.254922 1 C px
Vector 37 Occ=0.000000D+00 E= 1.157233D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.963116 2 C s 80 -6.013857 3 Cl s
46 3.644397 2 C pz 15 -2.547693 1 C px
128 2.425563 5 H s 105 -2.388090 4 C s
109 -2.315701 4 C s 168 -2.268135 9 H s
82 2.238112 3 Cl py 14 -2.209091 1 C s
Vector 38 Occ=0.000000D+00 E= 1.204536D-01
MO Center= 5.3D-01, -4.4D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.829907 4 C s 43 9.564676 2 C s
44 4.491150 2 C px 111 -3.855286 4 C py
178 -2.555873 10 H s 158 2.317431 8 H s
16 2.296254 1 C py 80 -2.296506 3 Cl s
46 2.045302 2 C pz 138 1.929152 6 H s
Vector 39 Occ=0.000000D+00 E= 1.264799D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.065161 1 C s 43 -6.463081 2 C s
44 4.045130 2 C px 128 -4.020494 5 H s
178 3.961360 10 H s 158 -3.208987 8 H s
110 -2.564452 4 C px 111 -2.367159 4 C py
148 -2.141975 7 H s 46 2.059641 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310904D-01
MO Center= 2.9D-01, -1.5D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.766627 5 H s 138 4.770562 6 H s
15 -3.998848 1 C px 111 3.902618 4 C py
148 -3.565392 7 H s 44 -3.510175 2 C px
14 -3.373065 1 C s 110 -2.946108 4 C px
158 -2.951464 8 H s 16 2.185034 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413582D-01
MO Center= 6.7D-01, -9.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.508457 4 C s 43 -8.602799 2 C s
14 -7.749484 1 C s 44 -7.761197 2 C px
138 -6.104450 6 H s 178 6.104283 10 H s
46 5.493422 2 C pz 112 -4.707748 4 C pz
128 4.560083 5 H s 111 3.785923 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437799D-01
MO Center= -7.9D-01, -7.5D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.389723 1 C s 43 -28.448347 2 C s
15 7.976496 1 C px 44 6.667480 2 C px
138 -4.638153 6 H s 128 4.472215 5 H s
110 3.871109 4 C px 105 2.653594 4 C s
109 -1.695623 4 C s 158 -1.637365 8 H s
Vector 43 Occ=0.000000D+00 E= 1.491750D-01
MO Center= -1.5D+00, -4.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.347331 4 C s 43 -10.584570 2 C s
168 6.477735 9 H s 110 -6.373377 4 C px
148 -6.197834 7 H s 46 -5.856144 2 C pz
16 5.206930 1 C py 138 4.964124 6 H s
128 -4.670765 5 H s 178 -3.458138 10 H s
Vector 44 Occ=0.000000D+00 E= 1.555357D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.865721 2 C s 109 -17.645121 4 C s
14 -13.139060 1 C s 158 -7.266951 8 H s
80 -6.694648 3 Cl s 17 5.222195 1 C pz
168 5.231407 9 H s 148 3.958651 7 H s
110 3.815104 4 C px 44 -3.608474 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662054D-01
MO Center= -5.2D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.521890 2 C s 109 -17.200233 4 C s
14 -7.757611 1 C s 45 -5.771358 2 C py
46 5.299816 2 C pz 178 4.389059 10 H s
111 -4.156979 4 C py 80 -2.509315 3 Cl s
128 -2.270350 5 H s 158 2.129640 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840866D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.199557 2 C s 14 18.482998 1 C s
44 9.944863 2 C px 80 6.289919 3 Cl s
45 -4.925541 2 C py 15 4.847562 1 C px
128 -3.415403 5 H s 110 -3.353003 4 C px
112 3.281892 4 C pz 109 -2.818538 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938558D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.154874 2 C s 109 -21.091685 4 C s
14 -17.456878 1 C s 110 8.180759 4 C px
46 6.581485 2 C pz 45 -5.819692 2 C py
44 -5.268357 2 C px 138 -5.013143 6 H s
15 -4.496701 1 C px 111 -4.241442 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197438D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.768168 4 C s 80 -17.321610 3 Cl s
45 9.872387 2 C py 43 -6.830289 2 C s
46 4.499910 2 C pz 111 4.252155 4 C py
82 3.896115 3 Cl py 168 3.678209 9 H s
83 3.603641 3 Cl pz 64 3.234442 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.396950D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.056845 2 C s 109 -12.550364 4 C s
44 7.759818 2 C px 80 -7.154821 3 Cl s
14 -6.722871 1 C s 111 -5.335462 4 C py
128 -4.756910 5 H s 112 4.363119 4 C pz
177 -3.651433 10 H s 110 -3.489268 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543231D-01
MO Center= -6.0D-01, -2.0D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.299321 2 C s 14 -21.907545 1 C s
109 -11.886055 4 C s 10 -7.751157 1 C s
39 7.118191 2 C s 178 -4.428406 10 H s
148 4.386240 7 H s 105 -3.494032 4 C s
147 3.361706 7 H s 157 2.878440 8 H s
Vector 51 Occ=0.000000D+00 E= 2.591474D-01
MO Center= 1.3D-01, -8.7D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.930195 4 C s 14 -10.994232 1 C s
110 -9.520849 4 C px 46 -7.586053 2 C pz
138 6.437534 6 H s 45 4.864653 2 C py
15 -4.558539 1 C px 178 -4.415034 10 H s
137 3.751126 6 H s 111 3.422647 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972401D-01
MO Center= -6.1D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.052371 2 C s 109 -19.122799 4 C s
80 -17.839745 3 Cl s 46 7.173470 2 C pz
14 5.406314 1 C s 157 -5.014724 8 H s
177 -4.928977 10 H s 111 -4.234874 4 C py
110 3.579553 4 C px 167 -3.480915 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565231D-01
MO Center= -3.9D-01, -6.9D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.576314 2 C s 10 -6.365763 1 C s
14 -5.141685 1 C s 105 3.944087 4 C s
44 -3.755468 2 C px 80 -3.672281 3 Cl s
109 -3.442748 4 C s 110 3.049780 4 C px
46 2.805793 2 C pz 6 2.253134 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658574D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.661607 2 C s 105 -6.285098 4 C s
80 -4.821439 3 Cl s 109 -4.026070 4 C s
46 3.335176 2 C pz 14 -2.234994 1 C s
82 2.239884 3 Cl py 101 2.210170 4 C s
45 -1.970657 2 C py 44 -1.869945 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883674D-01
MO Center= 1.7D-01, 7.2D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.057711 2 C s 46 4.249950 2 C pz
43 -4.014242 2 C s 14 3.942498 1 C s
178 3.727765 10 H s 64 -3.418548 3 Cl s
105 -2.986978 4 C s 110 2.723338 4 C px
138 -2.664110 6 H s 44 -2.639932 2 C px
Vector 56 Occ=0.000000D+00 E= 4.001931D-01
MO Center= -2.5D-01, -1.8D-01, -6.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.554114 2 C s 109 -14.157784 4 C s
110 4.900955 4 C px 128 3.837832 5 H s
46 3.069923 2 C pz 80 -3.019262 3 Cl s
158 -2.973901 8 H s 39 -2.935666 2 C s
17 2.872624 1 C pz 157 -2.876084 8 H s
Vector 57 Occ=0.000000D+00 E= 4.009229D-01
MO Center= -5.8D-01, -6.8D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.840574 4 C s 10 7.061616 1 C s
45 4.042181 2 C py 147 -3.548134 7 H s
43 -3.228852 2 C s 111 3.205189 4 C py
80 -3.077606 3 Cl s 128 2.977252 5 H s
137 -2.897954 6 H s 112 -2.787985 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177613D-01
MO Center= 3.6D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.647213 2 C s 14 9.570975 1 C s
109 6.881799 4 C s 39 5.472863 2 C s
10 -4.633559 1 C s 46 -3.552244 2 C pz
44 2.808391 2 C px 105 -2.616972 4 C s
178 -2.342004 10 H s 64 -2.015059 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.298845D-01
MO Center= -2.4D-01, 1.6D-01, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.719565 4 C s 14 -8.667441 1 C s
10 5.412248 1 C s 44 -4.737221 2 C px
43 -2.940730 2 C s 105 -2.811972 4 C s
45 2.349956 2 C py 15 -2.156026 1 C px
80 1.805563 3 Cl s 40 1.783554 2 C px
Vector 60 Occ=0.000000D+00 E= 4.410815D-01
MO Center= 6.5D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.841642 2 C s 105 -4.996057 4 C s
109 3.357917 4 C s 10 -2.211898 1 C s
46 -2.001633 2 C pz 35 -1.864432 2 C s
177 -1.864526 10 H s 178 -1.687256 10 H s
138 -1.491415 6 H s 101 1.374404 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460113D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.255717 2 C s 14 -12.775052 1 C s
109 -6.194966 4 C s 80 -4.172771 3 Cl s
44 -4.102425 2 C px 46 3.732615 2 C pz
105 -3.089781 4 C s 15 -2.780114 1 C px
39 -2.752595 2 C s 178 1.979062 10 H s
Vector 62 Occ=0.000000D+00 E= 4.579955D-01
MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.762502 2 C s 14 -4.980435 1 C s
80 -4.202248 3 Cl s 109 -4.117349 4 C s
10 -3.765813 1 C s 128 -2.316549 5 H s
111 -2.188375 4 C py 177 -2.158207 10 H s
178 -2.080806 10 H s 17 1.996329 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619233D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.069877 2 C s 46 -5.314166 2 C pz
109 5.023854 4 C s 14 -4.717633 1 C s
43 -4.274629 2 C s 45 3.339702 2 C py
178 -3.059641 10 H s 138 2.551011 6 H s
110 -2.467024 4 C px 64 2.317469 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900547D-01
MO Center= -8.2D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.412346 2 C s 80 -5.114409 3 Cl s
105 -4.197879 4 C s 46 3.996803 2 C pz
110 3.926888 4 C px 138 -3.708511 6 H s
16 -2.919950 1 C py 178 2.619733 10 H s
148 1.878738 7 H s 39 1.778259 2 C s
Vector 65 Occ=0.000000D+00 E= 4.992102D-01
MO Center= -4.6D-01, -9.9D-01, -7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.101815 1 C s 39 -10.917522 2 C s
6 -3.252586 1 C s 167 -2.972109 9 H s
35 2.899859 2 C s 177 2.644329 10 H s
127 -2.173261 5 H s 46 1.977783 2 C pz
105 1.981069 4 C s 27 -1.781793 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.095974D-01
MO Center= 3.6D-02, -7.7D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.590606 4 C s 39 4.424953 2 C s
80 -3.613860 3 Cl s 101 -3.057824 4 C s
109 -2.942164 4 C s 14 2.582662 1 C s
64 2.155269 3 Cl s 128 1.875109 5 H s
122 -1.786133 4 C dyy 137 -1.742784 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189654D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.790112 2 C s 14 -8.067053 1 C s
39 -6.686335 2 C s 80 -2.902758 3 Cl s
13 2.797926 1 C pz 44 -2.698130 2 C px
158 2.548978 8 H s 167 2.502741 9 H s
110 2.153232 4 C px 147 2.043481 7 H s
Vector 68 Occ=0.000000D+00 E= 5.268013D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864633 1 C s 43 -5.827055 2 C s
39 -4.095455 2 C s 148 3.111307 7 H s
147 -2.718205 7 H s 177 2.409809 10 H s
105 2.338548 4 C s 12 2.305290 1 C py
6 -2.226700 1 C s 15 1.584153 1 C px
Vector 69 Occ=0.000000D+00 E= 5.307849D-01
MO Center= 4.1D-01, -9.4D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.818861 1 C s 109 -4.752264 4 C s
105 4.300687 4 C s 10 -3.950643 1 C s
39 3.010439 2 C s 137 -3.018422 6 H s
40 -2.920927 2 C px 44 2.542588 2 C px
11 -2.324771 1 C px 15 2.112401 1 C px
Vector 70 Occ=0.000000D+00 E= 5.424253D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.574741 4 C s 80 -4.701562 3 Cl s
109 2.809711 4 C s 64 2.709479 3 Cl s
39 -2.609781 2 C s 127 -2.554357 5 H s
12 2.101917 1 C py 41 1.983885 2 C py
44 1.710805 2 C px 43 1.635768 2 C s
Vector 71 Occ=0.000000D+00 E= 5.486133D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.179759 2 C s 39 7.938198 2 C s
80 -7.063124 3 Cl s 109 -4.674271 4 C s
105 -3.722099 4 C s 11 -3.544926 1 C px
44 3.260760 2 C px 177 -3.272767 10 H s
128 -2.678825 5 H s 111 -2.576607 4 C py
Vector 72 Occ=0.000000D+00 E= 5.570514D-01
MO Center= -1.8D-01, -8.0D-01, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.696188 2 C s 109 -9.847268 4 C s
14 -9.771197 1 C s 64 -4.758421 3 Cl s
10 -3.417542 1 C s 15 -2.691174 1 C px
45 -2.266728 2 C py 105 -2.088126 4 C s
107 -2.078923 4 C py 44 -1.997889 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650927D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.460769 2 C s 14 -17.291260 1 C s
39 8.803509 2 C s 109 -8.508440 4 C s
10 -5.427999 1 C s 177 -5.265144 10 H s
105 -3.686142 4 C s 64 -3.414054 3 Cl s
15 -2.982488 1 C px 178 -2.635484 10 H s
Vector 74 Occ=0.000000D+00 E= 5.925426D-01
MO Center= 2.1D-01, -1.2D+00, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.177593 1 C s 44 5.534169 2 C px
39 4.678413 2 C s 110 -4.113250 4 C px
137 3.886777 6 H s 127 -3.775165 5 H s
46 -3.679424 2 C pz 109 -3.628465 4 C s
177 -3.603122 10 H s 112 2.932996 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.929433D-01
MO Center= -4.2D-01, -4.0D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.297898 2 C s 109 -16.636965 4 C s
10 7.190517 1 C s 64 -6.520779 3 Cl s
157 -4.659973 8 H s 110 4.352850 4 C px
45 -3.952152 2 C py 46 3.514236 2 C pz
167 -3.290649 9 H s 14 2.927958 1 C s
Vector 76 Occ=0.000000D+00 E= 6.219086D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.679057 2 C s 80 -12.650478 3 Cl s
105 -8.743904 4 C s 39 6.287303 2 C s
10 5.314094 1 C s 46 4.402407 2 C pz
45 4.276319 2 C py 157 -3.835616 8 H s
107 -3.646916 4 C py 41 -3.397394 2 C py
Vector 77 Occ=0.000000D+00 E= 6.579617D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.334671 2 C s 109 -15.359763 4 C s
39 -11.784578 2 C s 105 9.519704 4 C s
10 -5.307402 1 C s 80 -4.794134 3 Cl s
14 4.714533 1 C s 46 3.805879 2 C pz
111 -3.805328 4 C py 40 -3.736095 2 C px
Vector 78 Occ=0.000000D+00 E= 6.688701D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.826856 2 C s 39 -14.217016 2 C s
10 10.188416 1 C s 109 -9.834999 4 C s
14 -9.745996 1 C s 40 3.846796 2 C px
35 3.688805 2 C s 105 3.160918 4 C s
44 -3.106940 2 C px 11 2.725729 1 C px
Vector 79 Occ=0.000000D+00 E= 7.123060D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.487367 2 C s 39 -12.660966 2 C s
14 -11.043436 1 C s 10 7.510888 1 C s
105 4.458089 4 C s 109 -4.363506 4 C s
35 3.504087 2 C s 11 2.560973 1 C px
15 -2.482373 1 C px 40 2.107555 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332260D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.196507 2 C s 14 5.093790 1 C s
105 -3.890017 4 C s 43 -3.691368 2 C s
109 3.681022 4 C s 10 -2.370180 1 C s
106 -2.014439 4 C px 80 -1.934509 3 Cl s
147 -1.691974 7 H s 136 1.682443 6 H s
Vector 81 Occ=0.000000D+00 E= 7.686537D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.785067 1 C s 14 -4.466003 1 C s
39 -2.715410 2 C s 105 -2.040541 4 C s
80 1.830643 3 Cl s 6 -1.656956 1 C s
109 1.570888 4 C s 46 -1.317125 2 C pz
11 1.221605 1 C px 110 -1.168899 4 C px
Vector 82 Occ=0.000000D+00 E= 7.728522D-01
MO Center= 1.9D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.716721 2 C s 39 -11.407543 2 C s
64 8.728935 3 Cl s 80 -6.395255 3 Cl s
10 4.789640 1 C s 14 -4.245036 1 C s
63 -3.269188 3 Cl s 35 3.089426 2 C s
90 -1.960098 3 Cl dxx 58 1.846896 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.299186D-01
MO Center= -6.8D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.248027 2 C s 80 -2.438645 3 Cl s
44 1.565701 2 C px 106 1.413264 4 C px
109 -1.402115 4 C s 40 -1.355460 2 C px
136 -1.298971 6 H s 128 -1.240276 5 H s
42 -1.177087 2 C pz 110 -1.072113 4 C px
Vector 84 Occ=0.000000D+00 E= 8.750691D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.005336 4 C px 40 -2.018615 2 C px
136 -1.686192 6 H s 44 1.558366 2 C px
110 -1.468586 4 C px 108 -1.430654 4 C pz
14 1.402077 1 C s 138 1.363803 6 H s
128 -1.223172 5 H s 126 1.181470 5 H s
Vector 85 Occ=0.000000D+00 E= 9.044065D-01
MO Center= 1.8D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.581187 2 C s 109 -6.668074 4 C s
10 -4.629663 1 C s 64 3.400365 3 Cl s
105 3.387460 4 C s 39 -3.126784 2 C s
80 -2.693559 3 Cl s 42 -2.498942 2 C pz
40 -1.771842 2 C px 46 1.711770 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.356469D-01
MO Center= -4.8D-01, -3.4D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.647676 2 C s 42 4.608517 2 C pz
40 -3.677997 2 C px 105 -3.051947 4 C s
41 -2.860840 2 C py 106 2.566443 4 C px
177 2.483607 10 H s 176 2.341180 10 H s
10 -2.114960 1 C s 11 -2.088599 1 C px
Vector 87 Occ=0.000000D+00 E= 9.496051D-01
MO Center= -4.8D-01, -7.2D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.985521 2 C s 105 -4.696396 4 C s
43 -4.559748 2 C s 41 -2.741110 2 C py
14 2.676767 1 C s 109 2.558348 4 C s
10 -2.371601 1 C s 46 -2.322789 2 C pz
110 -2.170421 4 C px 64 1.865878 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.787940D-01
MO Center= -4.9D-03, -5.4D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.455910 3 Cl s 39 5.071033 2 C s
14 3.155790 1 C s 35 -2.068713 2 C s
63 1.891047 3 Cl s 43 -1.740784 2 C s
41 1.534282 2 C py 58 -1.529281 2 C dzz
177 -1.534976 10 H s 105 1.400249 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005663D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.718526 2 C s 105 -3.658532 4 C s
39 3.464107 2 C s 109 -2.714212 4 C s
12 -2.312225 1 C py 80 -1.639357 3 Cl s
146 1.614105 7 H s 64 -1.554596 3 Cl s
101 1.410683 4 C s 16 1.289952 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025701D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.407597 1 C s 64 2.117231 3 Cl s
109 -2.040318 4 C s 43 -1.782326 2 C s
10 -1.768461 1 C s 41 1.481799 2 C py
12 -1.353967 1 C py 128 1.306643 5 H s
40 -1.281733 2 C px 105 1.165815 4 C s
Vector 91 Occ=0.000000D+00 E= 1.086171D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.094782 2 C s 13 -4.004525 1 C pz
42 3.697230 2 C pz 10 -3.665580 1 C s
39 3.232254 2 C s 14 -2.762802 1 C s
64 -2.074177 3 Cl s 166 -1.913717 9 H s
6 1.770565 1 C s 17 1.699750 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103419D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700863 2 C s 43 6.653356 2 C s
14 -4.775229 1 C s 105 -4.331180 4 C s
41 -3.340268 2 C py 64 -3.203700 3 Cl s
44 -2.607074 2 C px 40 2.340072 2 C px
12 2.029971 1 C py 10 -1.894555 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117018D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.428743 2 C s 109 -4.523533 4 C s
41 3.831246 2 C py 64 -3.744734 3 Cl s
10 -3.562466 1 C s 46 2.952095 2 C pz
45 -2.366663 2 C py 12 -2.223041 1 C py
13 1.912405 1 C pz 80 -1.840237 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138583D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.829622 2 C s 39 -4.421058 2 C s
14 -3.905746 1 C s 109 -3.355720 4 C s
42 -2.740131 2 C pz 41 2.501665 2 C py
35 1.951538 2 C s 12 -1.721226 1 C py
176 -1.502470 10 H s 64 1.421990 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159654D+00
MO Center= -5.9D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.837677 2 C s 10 4.756520 1 C s
105 -2.863835 4 C s 46 2.784176 2 C pz
101 2.782600 4 C s 6 -2.061308 1 C s
178 1.958858 10 H s 119 1.842232 4 C dxx
27 -1.810619 1 C dyy 177 1.756164 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192672D+00
MO Center= -3.1D-01, -8.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.524502 2 C s 105 -10.358525 4 C s
39 8.270737 2 C s 10 -5.430744 1 C s
109 -5.217292 4 C s 14 -4.560640 1 C s
107 -3.614519 4 C py 101 3.524865 4 C s
80 -3.105662 3 Cl s 124 2.605920 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203145D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.439654 1 C s 105 -5.420813 4 C s
43 3.284346 2 C s 11 3.033176 1 C px
6 -2.743110 1 C s 40 2.737604 2 C px
29 -2.641875 1 C dzz 101 1.820706 4 C s
157 -1.824371 8 H s 27 -1.793454 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.231199D+00
MO Center= -1.3D-01, -6.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.443302 1 C s 43 -4.445559 2 C s
40 4.037802 2 C px 109 3.838841 4 C s
105 -3.791771 4 C s 11 2.961523 1 C px
39 2.478118 2 C s 107 -2.250750 4 C py
110 -1.873987 4 C px 53 -1.804092 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260859D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.847764 4 C s 10 -3.674699 1 C s
41 3.464849 2 C py 107 3.303892 4 C py
109 -3.131879 4 C s 14 2.890329 1 C s
39 -2.630531 2 C s 80 2.552201 3 Cl s
43 -2.410684 2 C s 106 -2.351319 4 C px
Vector 100 Occ=0.000000D+00 E= 1.264831D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.995112 2 C s 109 -5.544259 4 C s
39 -5.189779 2 C s 14 -2.898955 1 C s
105 2.908762 4 C s 10 -2.470685 1 C s
58 2.473338 2 C dzz 35 2.410418 2 C s
11 -1.749607 1 C px 41 1.698605 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306551D+00
MO Center= -6.8D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.087446 1 C s 39 -4.033810 2 C s
40 -2.882819 2 C px 10 -2.412468 1 C s
119 2.232046 4 C dxx 136 -2.191521 6 H s
101 1.926462 4 C s 11 1.635801 1 C px
122 1.496969 4 C dyy 107 1.324180 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327274D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.977758 2 C s 10 2.823163 1 C s
39 2.744396 2 C s 109 2.666378 4 C s
6 -2.139106 1 C s 24 -1.880658 1 C dxx
40 -1.760072 2 C px 58 -1.503713 2 C dzz
64 -1.451517 3 Cl s 29 -1.417494 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355896D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.444355 2 C s 39 -3.917860 2 C s
146 -3.120172 7 H s 101 2.921005 4 C s
119 2.776278 4 C dxx 41 2.671876 2 C py
177 -2.421964 10 H s 42 -2.218681 2 C pz
27 2.171897 1 C dyy 122 2.178713 4 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373637D+00
MO Center= -3.7D-01, -8.1D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.364284 2 C s 39 -6.858963 2 C s
14 -5.275365 1 C s 109 -4.802046 4 C s
40 3.779869 2 C px 35 3.082889 2 C s
80 -3.082637 3 Cl s 6 2.772001 1 C s
56 2.785317 2 C dyy 29 2.575418 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.390987D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.672936 2 C s 39 7.467243 2 C s
109 -6.206474 4 C s 177 -3.797436 10 H s
40 -2.543724 2 C px 14 -2.496346 1 C s
80 -2.496415 3 Cl s 10 -1.978459 1 C s
28 -1.791332 1 C dyz 24 -1.642262 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401133D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.841383 2 C s 43 -5.080302 2 C s
10 -4.543601 1 C s 109 4.543645 4 C s
137 -2.806861 6 H s 35 -2.672739 2 C s
105 -2.582153 4 C s 106 2.247072 4 C px
56 -2.159891 2 C dyy 53 -1.846580 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416771D+00
MO Center= -6.6D-01, -9.8D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.456256 4 C s 105 4.265859 4 C s
156 2.900435 8 H s 126 2.854183 5 H s
101 -2.709684 4 C s 122 -2.564408 4 C dyy
166 -2.524188 9 H s 13 -2.493676 1 C pz
28 2.254905 1 C dyz 176 -2.209326 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432540D+00
MO Center= -1.9D-01, -8.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.866860 2 C s 10 -7.598375 1 C s
109 -4.807026 4 C s 6 3.528515 1 C s
29 3.334520 1 C dzz 105 3.286745 4 C s
80 -3.254079 3 Cl s 166 -3.206524 9 H s
27 2.570717 1 C dyy 24 2.382875 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452902D+00
MO Center= -5.3D-01, -8.9D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.872469 1 C s 6 -5.408542 1 C s
43 4.798255 2 C s 29 -4.314044 1 C dzz
39 -4.096712 2 C s 105 4.039049 4 C s
156 3.414322 8 H s 27 -3.360814 1 C dyy
24 -3.203335 1 C dxx 14 -3.132014 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497671D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.011609 2 C s 43 -9.055418 2 C s
109 8.550233 4 C s 105 -8.274557 4 C s
10 -8.170489 1 C s 14 -3.866494 1 C s
157 3.478232 8 H s 35 -3.147231 2 C s
53 -3.063039 2 C dxx 46 -2.850248 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515927D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.932888 2 C s 10 -5.081613 1 C s
26 -3.213810 1 C dxz 105 3.129123 4 C s
43 -2.680314 2 C s 55 -2.636661 2 C dxz
56 -2.568661 2 C dyy 166 1.916142 9 H s
58 -1.824942 2 C dzz 35 -1.794906 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534415D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.175009 2 C s 105 -10.466474 4 C s
14 3.631763 1 C s 43 2.985191 2 C s
10 2.898228 1 C s 54 -2.821184 2 C dxy
80 -2.819183 3 Cl s 41 -2.704333 2 C py
157 -2.671530 8 H s 11 -2.500976 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549742D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.186263 2 C s 43 -13.441947 2 C s
14 9.897686 1 C s 10 -7.554224 1 C s
35 -5.936685 2 C s 176 4.766959 10 H s
58 -4.691652 2 C dzz 6 4.479636 1 C s
56 -3.788663 2 C dyy 53 -3.352437 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.648054D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.197126 2 C s 136 5.249788 6 H s
109 -5.152815 4 C s 119 -4.568070 4 C dxx
176 -4.218570 10 H s 64 -3.875864 3 Cl s
57 -3.388386 2 C dyz 101 -3.136237 4 C s
10 -2.863849 1 C s 27 2.743610 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690697D+00
MO Center= -1.7D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.613995 1 C s 126 -4.647938 5 H s
80 -3.880042 3 Cl s 64 3.794834 3 Cl s
53 -3.467722 2 C dxx 101 3.471825 4 C s
54 3.411691 2 C dxy 6 3.377696 1 C s
123 -3.386494 4 C dyz 25 2.465335 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762462D+00
MO Center= 4.0D-01, 5.9D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.062124 3 Cl s 39 -6.433814 2 C s
80 -5.533974 3 Cl s 95 -4.635562 3 Cl dzz
90 -4.597682 3 Cl dxx 93 -4.613643 3 Cl dyy
35 3.155680 2 C s 53 2.862393 2 C dxx
109 2.794643 4 C s 58 2.541681 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247781D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.222155 4 C s 43 -1.598144 2 C s
14 -1.515023 1 C s 74 -1.441574 3 Cl px
75 1.372447 3 Cl py 71 1.285361 3 Cl px
72 -1.226095 3 Cl py 78 -0.904070 3 Cl py
77 0.875680 3 Cl px 76 -0.772333 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260263D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.518984 2 C s 39 -2.571298 2 C s
76 1.522916 3 Cl pz 14 -1.406418 1 C s
74 -1.406121 3 Cl px 73 -1.360541 3 Cl pz
71 1.241556 3 Cl px 80 -1.167046 3 Cl s
109 -1.022366 4 C s 10 0.990872 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333029D+00
MO Center= 4.9D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.710394 2 C s 39 3.185191 2 C s
14 -2.120332 1 C s 105 -2.107591 4 C s
10 -1.982548 1 C s 109 -1.765729 4 C s
85 1.170134 3 Cl dxy 6 0.857806 1 C s
46 0.778732 2 C pz 86 -0.761399 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.354185D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.185650 4 C s 43 2.129157 2 C s
10 1.859772 1 C s 109 -1.638035 4 C s
14 1.349135 1 C s 80 -1.146304 3 Cl s
40 1.020032 2 C px 46 0.985883 2 C pz
107 -0.963161 4 C py 41 -0.885584 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369252D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.843709 3 Cl s 75 1.593198 3 Cl py
42 1.530124 2 C pz 109 -1.536927 4 C s
76 1.269147 3 Cl pz 39 1.245763 2 C s
72 -1.191658 3 Cl py 45 -1.115762 2 C py
73 -0.929469 3 Cl pz 46 -0.827039 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431580D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.980711 2 C s 40 -1.516897 2 C px
10 -1.209987 1 C s 101 1.212756 4 C s
126 -1.094722 5 H s 86 1.075553 3 Cl dxz
136 -1.072863 6 H s 156 1.069719 8 H s
43 0.977176 2 C s 109 -0.955025 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467273D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.004488 2 C s 14 2.840365 1 C s
39 2.719543 2 C s 109 1.537346 4 C s
41 -1.242054 2 C py 46 1.172875 2 C pz
177 1.029324 10 H s 105 -0.999111 4 C s
42 0.931990 2 C pz 178 0.934330 10 H s
Vector 124 Occ=0.000000D+00 E= 2.578971D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.312278 2 C s 109 -3.305366 4 C s
146 -2.680558 7 H s 176 2.364487 10 H s
156 2.340850 8 H s 13 -1.846476 1 C pz
42 1.757046 2 C pz 39 -1.670441 2 C s
14 -1.658636 1 C s 136 -1.330603 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602315D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.468322 3 Cl s 39 -3.875886 2 C s
43 -3.602969 2 C s 90 -1.766435 3 Cl dxx
63 -1.731194 3 Cl s 94 1.517096 3 Cl dyz
41 -1.330534 2 C py 88 -1.276058 3 Cl dyz
14 1.231045 1 C s 109 1.168573 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669147D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.451419 9 H s 109 -2.994754 4 C s
64 -2.848805 3 Cl s 136 -2.598912 6 H s
14 2.567128 1 C s 13 1.363122 1 C pz
80 1.331090 3 Cl s 45 -1.309977 2 C py
44 1.237949 2 C px 41 1.185704 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694840D+00
MO Center= 1.8D-01, -1.3D+00, 7.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.779317 5 H s 109 3.475387 4 C s
136 1.752125 6 H s 64 1.623395 3 Cl s
101 -1.519466 4 C s 128 -1.432527 5 H s
125 -1.188111 5 H s 108 -1.082089 4 C pz
80 -1.058533 3 Cl s 119 -1.050870 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743753D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.979532 1 C s 10 -2.312528 1 C s
43 -2.180776 2 C s 146 2.110945 7 H s
156 1.397735 8 H s 39 1.351394 2 C s
136 -1.207781 6 H s 12 -0.965934 1 C py
44 0.793366 2 C px 104 0.773152 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779578D+00
MO Center= 2.5D-01, -9.3D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.564712 6 H s 176 2.486473 10 H s
43 2.443702 2 C s 126 -1.982047 5 H s
146 -1.875459 7 H s 106 -1.855892 4 C px
166 1.834600 9 H s 12 1.665552 1 C py
110 1.557154 4 C px 138 -1.222716 6 H s
Vector 130 Occ=0.000000D+00 E= 2.852084D+00
MO Center= -1.1D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.761032 10 H s 42 2.332957 2 C pz
14 2.142940 1 C s 106 1.751718 4 C px
40 -1.712740 2 C px 41 -1.695445 2 C py
136 -1.666984 6 H s 146 1.613551 7 H s
178 -1.606732 10 H s 46 -1.571111 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873220D+00
MO Center= -3.2D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.326438 2 C s 14 5.230964 1 C s
136 2.866241 6 H s 166 2.658628 9 H s
101 -2.489765 4 C s 126 2.489428 5 H s
156 2.404198 8 H s 109 2.273943 4 C s
122 -1.761375 4 C dyy 6 -1.718261 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943230D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.866977 8 H s 10 -2.576826 1 C s
43 -1.902577 2 C s 126 -1.887686 5 H s
166 1.790455 9 H s 14 1.601966 1 C s
105 1.320221 4 C s 6 -1.069370 1 C s
123 -1.046860 4 C dyz 146 0.962207 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029698D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.708834 7 H s 43 -2.415322 2 C s
136 1.690295 6 H s 109 1.674039 4 C s
12 -1.302625 1 C py 10 -1.278439 1 C s
105 -1.085898 4 C s 25 0.857512 1 C dxy
120 0.794691 4 C dxy 39 -0.768689 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085307D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.626755 2 C s 166 -2.134309 9 H s
28 1.332426 1 C dyz 156 1.216504 8 H s
13 -1.195414 1 C pz 176 1.073325 10 H s
26 1.053474 1 C dxz 80 -0.902029 3 Cl s
22 -0.851550 1 C dyz 17 0.837131 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141944D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.880843 2 C s 109 -1.331168 4 C s
156 1.293831 8 H s 14 -1.103469 1 C s
39 -1.103734 2 C s 126 0.961654 5 H s
26 0.845723 1 C dxz 20 -0.752101 1 C dxz
41 0.704111 2 C py 146 -0.705407 7 H s
Vector 136 Occ=0.000000D+00 E= 3.210839D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.818341 2 C s 126 2.014432 5 H s
123 1.489907 4 C dyz 105 -1.337649 4 C s
156 1.244422 8 H s 39 -1.207815 2 C s
146 1.178575 7 H s 6 -1.089349 1 C s
117 -1.042192 4 C dyz 121 0.961707 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240737D+00
MO Center= 1.8D-01, -5.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.061369 2 C s 43 -2.830810 2 C s
35 -2.399620 2 C s 64 -1.903222 3 Cl s
53 -1.739106 2 C dxx 41 1.571221 2 C py
57 1.545443 2 C dyz 42 1.525743 2 C pz
109 1.530537 4 C s 101 1.489365 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253249D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.783345 1 C s 43 -2.292403 2 C s
40 1.758731 2 C px 120 -1.625321 4 C dxy
146 -1.534386 7 H s 109 1.382810 4 C s
106 -1.242254 4 C px 114 1.127958 4 C dxy
176 -1.012248 10 H s 166 -0.977007 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317482D+00
MO Center= -2.2D-01, -8.4D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.307057 2 C s 126 2.572034 5 H s
105 -1.586165 4 C s 42 1.526181 2 C pz
10 -1.418875 1 C s 166 -1.299718 9 H s
43 1.282975 2 C s 136 1.271533 6 H s
156 -1.277305 8 H s 11 -1.233348 1 C px
Vector 140 Occ=0.000000D+00 E= 3.322654D+00
MO Center= -3.6D-01, -8.6D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893200 1 C s 105 -3.586966 4 C s
109 2.763981 4 C s 11 2.714652 1 C px
40 2.479668 2 C px 43 -2.115739 2 C s
6 -1.758313 1 C s 101 1.763643 4 C s
29 -1.519549 1 C dzz 39 -1.485565 2 C s
Vector 141 Occ=0.000000D+00 E= 3.391783D+00
MO Center= 1.1D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.561416 8 H s 13 1.466493 1 C pz
105 1.412598 4 C s 42 -1.244492 2 C pz
9 1.079471 1 C pz 10 -1.055423 1 C s
6 1.002569 1 C s 146 -0.918920 7 H s
104 -0.901431 4 C pz 80 -0.858465 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404785D+00
MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.858161 2 C s 109 -2.637126 4 C s
176 -2.196620 10 H s 42 -1.858866 2 C pz
136 -1.750068 6 H s 41 1.670235 2 C py
35 1.548106 2 C s 53 1.552104 2 C dxx
11 -1.528417 1 C px 10 -1.491128 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414593D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.111354 2 C s 10 -2.644428 1 C s
40 -2.650749 2 C px 11 -2.025932 1 C px
105 -1.997043 4 C s 14 1.699859 1 C s
101 1.675555 4 C s 126 -1.439252 5 H s
24 -1.337677 1 C dxx 53 1.182919 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434697D+00
MO Center= -7.0D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.738024 2 C s 156 2.432331 8 H s
10 2.173764 1 C s 9 -2.157233 1 C pz
39 -1.803951 2 C s 57 1.717034 2 C dyz
11 1.517988 1 C px 40 1.369995 2 C px
166 -1.313254 9 H s 13 -1.300581 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452555D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.154861 2 C py 109 -1.830772 4 C s
43 1.512831 2 C s 12 -1.481776 1 C py
105 1.452346 4 C s 25 -1.431794 1 C dxy
26 -1.418752 1 C dxz 136 -1.153300 6 H s
19 1.049792 1 C dxy 39 -1.038765 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477089D+00
MO Center= -3.8D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.197500 2 C s 109 3.680113 4 C s
43 -3.487507 2 C s 105 -3.016367 4 C s
176 2.893914 10 H s 42 2.370764 2 C pz
41 -2.111793 2 C py 58 -1.838459 2 C dzz
106 1.663884 4 C px 38 1.646489 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542747D+00
MO Center= -3.5D-01, -4.2D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.204206 2 C dxy 25 1.918080 1 C dxy
156 -1.790660 8 H s 105 1.730001 4 C s
146 1.731661 7 H s 39 -1.585132 2 C s
55 -1.576473 2 C dxz 8 -1.417125 1 C py
107 1.409721 4 C py 109 -1.251721 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553021D+00
MO Center= -2.6D-01, -4.2D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.339217 2 C s 14 -2.851860 1 C s
176 -2.834380 10 H s 6 2.775551 1 C s
40 2.480860 2 C px 105 -2.403189 4 C s
156 -2.277786 8 H s 166 -2.280348 9 H s
56 2.024062 2 C dyy 29 1.912823 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.569122D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.449267 2 C s 105 -2.831557 4 C s
39 2.723927 2 C s 166 2.665058 9 H s
28 -2.470695 1 C dyz 57 2.402532 2 C dyz
9 2.252801 1 C pz 176 2.170680 10 H s
156 -2.062717 8 H s 13 2.050543 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585248D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.912818 7 H s 166 -2.421412 9 H s
8 -2.347559 1 C py 55 2.256036 2 C dxz
12 -1.749113 1 C py 28 1.738402 1 C dyz
126 -1.713032 5 H s 39 1.341905 2 C s
25 1.287269 1 C dxy 26 1.179453 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615739D+00
MO Center= -2.8D-01, -6.9D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.965146 2 C s 14 -3.566636 1 C s
136 -2.640699 6 H s 101 2.619112 4 C s
109 -2.572742 4 C s 119 2.306644 4 C dxx
176 -2.243375 10 H s 58 1.903878 2 C dzz
126 -1.889085 5 H s 54 1.810808 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694289D+00
MO Center= -6.8D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.090600 2 C dxy 120 1.993551 4 C dxy
136 1.887154 6 H s 102 -1.816945 4 C px
123 -1.681261 4 C dyz 146 -1.667967 7 H s
126 -1.645983 5 H s 119 -1.388512 4 C dxx
122 1.045939 4 C dyy 176 -0.964522 10 H s
Vector 153 Occ=0.000000D+00 E= 3.743007D+00
MO Center= -1.1D+00, -7.3D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.778399 2 C s 136 1.759787 6 H s
102 -1.596334 4 C px 120 1.394870 4 C dxy
123 -1.268743 4 C dyz 109 1.251503 4 C s
119 -1.101802 4 C dxx 146 -1.012239 7 H s
126 -0.986856 5 H s 105 -0.840448 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847140D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.392658 2 C s 25 -0.832527 1 C dxy
39 0.753661 2 C s 176 -0.719050 10 H s
109 -0.689342 4 C s 136 0.613652 6 H s
102 -0.608539 4 C px 129 0.569095 5 H px
132 -0.542528 5 H px 106 0.538615 4 C px
Vector 155 Occ=0.000000D+00 E= 3.876484D+00
MO Center= -7.5D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511696 1 C s 109 -1.530896 4 C s
39 -1.375918 2 C s 105 1.316651 4 C s
11 -1.248357 1 C px 57 1.223241 2 C dyz
136 -1.148771 6 H s 157 -1.143288 8 H s
110 1.096440 4 C px 46 1.062452 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.894362D+00
MO Center= 6.1D-01, -1.8D+00, 4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595808 2 C s 39 1.377229 2 C s
109 -1.288379 4 C s 80 -1.142692 3 Cl s
10 -1.064017 1 C s 64 -0.830252 3 Cl s
141 0.732485 6 H pz 11 -0.693538 1 C px
144 -0.656708 6 H pz 131 0.638890 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901771D+00
MO Center= 7.7D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.285054 2 C s 14 -1.507217 1 C s
39 -1.081840 2 C s 44 -0.930622 2 C px
121 -0.851086 4 C dxz 80 -0.746321 3 Cl s
141 -0.724044 6 H pz 46 0.653941 2 C pz
144 0.637260 6 H pz 115 0.601626 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941140D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.063233 6 H s 42 1.004896 2 C pz
109 -0.994924 4 C s 46 0.869534 2 C pz
176 0.831005 10 H s 177 0.814682 10 H s
64 -0.803212 3 Cl s 119 -0.799041 4 C dxx
40 -0.789240 2 C px 43 0.756294 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961474D+00
MO Center= -9.4D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.308628 1 C s 43 -1.952913 2 C s
11 -1.120714 1 C px 39 -1.102793 2 C s
126 -1.065394 5 H s 44 0.962471 2 C px
64 0.936892 3 Cl s 105 0.935293 4 C s
6 0.915836 1 C s 147 -0.897953 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005840D+00
MO Center= -3.5D-01, 8.3D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.923586 2 C s 41 1.269543 2 C py
40 1.249537 2 C px 14 -1.189631 1 C s
166 0.833247 9 H s 64 -0.703905 3 Cl s
10 0.699224 1 C s 119 0.682542 4 C dxx
136 -0.666340 6 H s 120 -0.661399 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013074D+00
MO Center= -4.4D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.639968 2 C s 105 -1.820397 4 C s
43 -1.627491 2 C s 14 1.279253 1 C s
107 -1.065103 4 C py 101 0.892176 4 C s
35 -0.878357 2 C s 13 0.835856 1 C pz
109 0.783681 4 C s 122 0.716392 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044897D+00
MO Center= -1.1D+00, -3.8D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.871682 4 C s 39 -1.510948 2 C s
42 -0.986203 2 C pz 12 0.946836 1 C py
107 0.847599 4 C py 28 0.820733 1 C dyz
106 -0.792632 4 C px 54 -0.713532 2 C dxy
160 0.686065 8 H py 163 -0.685998 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054205D+00
MO Center= -4.2D-01, -6.8D-02, -9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.145967 4 C s 41 1.833487 2 C py
10 -1.496250 1 C s 40 -1.187421 2 C px
43 -1.037381 2 C s 182 0.844439 10 H px
107 0.824377 4 C py 39 -0.820045 2 C s
179 -0.768469 10 H px 13 -0.695110 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.085652D+00
MO Center= -5.8D-01, -1.2D+00, -4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.025085 2 C s 105 -2.388899 4 C s
10 -1.577205 1 C s 107 -1.437912 4 C py
12 1.147332 1 C py 106 1.045533 4 C px
35 -0.900074 2 C s 41 -0.886595 2 C py
40 -0.668222 2 C px 101 0.670406 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185606D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.283408 2 C s 105 -2.286378 4 C s
10 -1.943759 1 C s 11 -1.447636 1 C px
126 1.154251 5 H s 40 1.142443 2 C px
121 1.102221 4 C dxz 103 0.837589 4 C py
55 -0.780180 2 C dxz 172 0.698764 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213724D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531055 2 C s 39 2.727117 2 C s
64 -2.424425 3 Cl s 105 -2.245331 4 C s
136 2.226583 6 H s 109 -2.143395 4 C s
119 -1.451138 4 C dxx 14 1.314955 1 C s
126 1.307020 5 H s 121 1.231360 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494776D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.093701 2 C s 80 -2.543578 3 Cl s
14 2.338446 1 C s 109 -1.903541 4 C s
177 -1.279384 10 H s 126 -1.120280 5 H s
105 1.103129 4 C s 6 1.080077 1 C s
136 -1.076242 6 H s 46 0.913108 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507112D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.269580 3 Cl s 63 6.718883 3 Cl s
90 -4.355534 3 Cl dxx 93 -4.306567 3 Cl dyy
95 -4.285973 3 Cl dzz 62 -3.729381 3 Cl s
109 3.573480 4 C s 84 -3.174739 3 Cl dxx
87 -3.176047 3 Cl dyy 89 -3.184978 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753301D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.327249 2 C s 36 -1.502181 2 C px
7 -1.263341 1 C px 64 1.210017 3 Cl s
80 -1.205478 3 Cl s 40 -1.066187 2 C px
103 0.977837 4 C py 6 -0.936621 1 C s
14 -0.923831 1 C s 24 -0.905737 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892872D+00
MO Center= 2.2D-01, -1.2D+00, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.780651 2 C s 14 -1.698269 1 C s
109 -1.256162 4 C s 103 -1.088742 4 C py
127 0.947978 5 H s 37 -0.927251 2 C py
114 0.831139 4 C dxy 80 -0.820994 3 Cl s
104 0.801282 4 C pz 56 0.794009 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923564D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.012318 2 C s 110 -1.085643 4 C px
14 -1.065724 1 C s 102 1.050821 4 C px
137 1.055808 6 H s 177 -1.010136 10 H s
46 -0.992592 2 C pz 37 -0.874646 2 C py
178 -0.866783 10 H s 139 0.849349 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969321D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.444775 4 C s 166 -1.150713 9 H s
22 1.121964 1 C dyz 64 1.107987 3 Cl s
9 -1.100169 1 C pz 126 0.995476 5 H s
8 -0.929899 1 C py 55 -0.849477 2 C dxz
176 -0.811627 10 H s 167 0.721995 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989546D+00
MO Center= -1.5D+00, -1.5D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513398 2 C s 109 -2.127255 4 C s
8 1.156654 1 C py 54 1.081023 2 C dxy
146 -1.075504 7 H s 9 -0.942196 1 C pz
150 0.818896 7 H py 39 -0.795051 2 C s
55 -0.789974 2 C dxz 156 0.746249 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615903D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754427 2 C s 101 5.303589 4 C s
43 -4.218680 2 C s 35 3.867465 2 C s
105 3.414953 4 C s 116 -2.347757 4 C dyy
113 -2.334458 4 C dxx 118 -2.334664 4 C dzz
50 -2.228220 2 C dyy 47 -2.202179 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694347D+00
MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.618194 1 C s 6 6.262861 1 C s
18 -3.030733 1 C dxx 21 -3.031731 1 C dyy
23 -3.037121 1 C dzz 39 2.519520 2 C s
27 -2.455093 1 C dyy 24 -2.388522 1 C dxx
29 -2.371117 1 C dzz 43 -2.040228 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749418D+00
MO Center= 9.8D-02, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.920255 2 C s 105 -5.505287 4 C s
101 -4.097811 4 C s 35 3.829854 2 C s
10 -3.440166 1 C s 52 -2.159075 2 C dzz
109 2.149497 4 C s 50 -2.127857 2 C dyy
47 -2.114709 2 C dxx 58 -2.112679 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418411D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062605 3 Cl s 63 4.922600 3 Cl s
61 -3.140316 3 Cl s 84 -2.626058 3 Cl dxx
87 -2.629091 3 Cl dyy 89 -2.628380 3 Cl dzz
90 -2.041930 3 Cl dxx 93 -2.028277 3 Cl dyy
95 -2.029700 3 Cl dzz 109 1.532029 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582416D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.636710 3 Cl pz 67 2.615311 3 Cl pz
69 -2.223193 3 Cl py 66 -2.204994 3 Cl py
73 -1.879595 3 Cl pz 43 1.702558 2 C s
72 1.582607 3 Cl py 109 -1.074494 4 C s
76 1.022793 3 Cl pz 75 -0.861581 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584574D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233492 3 Cl px 65 3.207710 3 Cl px
71 -2.306355 3 Cl px 74 1.258953 3 Cl px
69 -1.064234 3 Cl py 66 -1.055840 3 Cl py
72 0.760221 3 Cl py 70 -0.610955 3 Cl pz
67 -0.606168 3 Cl pz 77 -0.599783 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682731D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492665 3 Cl py 69 2.489726 3 Cl py
67 2.212203 3 Cl pz 70 2.209413 3 Cl pz
39 1.964111 2 C s 72 -1.922383 3 Cl py
73 -1.708405 3 Cl pz 43 -1.370459 2 C s
75 1.350513 3 Cl py 65 1.237171 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445711D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.972991 4 C s 101 5.597091 4 C s
39 5.416631 2 C s 97 -3.964867 4 C s
43 -3.897493 2 C s 116 -2.424028 4 C dyy
118 -2.415068 4 C dzz 14 2.392661 1 C s
113 -2.392294 4 C dxx 96 2.243072 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482909D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.670674 1 C s 6 5.464445 1 C s
2 -4.171770 1 C s 39 3.276744 2 C s
105 -3.190175 4 C s 24 -2.592724 1 C dxx
18 -2.561247 1 C dxx 21 -2.536195 1 C dyy
23 -2.547473 1 C dzz 27 -2.536287 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524174D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.467481 2 C s 10 -5.173701 1 C s
105 -4.931110 4 C s 35 4.085366 2 C s
43 -3.988366 2 C s 31 -3.916312 2 C s
58 -3.040444 2 C dzz 53 -2.917547 2 C dxx
56 -2.899987 2 C dyy 109 2.906944 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767054 3 Cl s
59 -1.555154 3 Cl s 64 1.134129 3 Cl s
63 1.098666 3 Cl s 62 0.780894 3 Cl s
84 -0.620479 3 Cl dxx 87 -0.621009 3 Cl dyy
89 -0.620883 3 Cl dzz 90 -0.452849 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.961 0.968 0.973 0.968 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.841 0.645 0.892 0.924 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.871 0.878 0.993 0.988 0.992 0.986 0.993 0.993 0.973 0.959
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.979 0.999 0.980 0.978 0.968 0.860 0.899 0.993 0.993 0.974
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.940 0.820 0.857 0.705 0.684 0.848 0.567 0.852 0.842 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.739 0.944 0.904 0.912 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.987 0.986 0.986 0.966 0.974
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.860 0.865
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.979
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.981 0.980 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.856 0.953 0.939
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.762 0.742 0.736 0.770
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.921 0.972 0.961 0.965 0.996 0.994 0.969 0.962 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.918 0.872 0.946 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.997 0.998 0.999 0.948 0.948 0.987 0.988 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.990 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10265448 y = 0.13343325 z = 0.09812985
moments of inertia (a.u.)
------------------
384.973607542386 -42.753452358011 -91.208663031910
-42.753452358011 315.427847205472 -114.569877070890
-91.208663031910 -114.569877070890 477.267119227259
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324056 -0.714826 0.329709 0.061060
1 0 1 0 -0.637487 0.854632 -1.300752 -0.191367
1 0 0 1 -0.557479 -0.180657 -0.405206 0.028384
2 2 0 0 -23.880639 -76.164032 -74.182422 126.465815
2 1 1 0 -0.710616 -8.516086 -10.606564 18.412033
2 1 0 1 -0.433294 -24.996486 -24.800172 49.363363
2 0 2 0 -24.905230 -93.915006 -83.962200 152.971977
2 0 1 1 -0.925388 -30.031762 -27.466887 56.573261
2 0 0 2 -24.508136 -45.912878 -43.657800 65.062542
Line search:
step= 1.00 grad=-8.5D-08 hess=-9.0D-07 energy= -577.770170 mode=accept
new step= 1.00 predicted energy= -577.770170
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53586540 -0.27650204 -0.61651766
2 C 6.0000 -0.02075367 -0.29457846 -0.59098630
3 Cl 17.0000 0.55234536 1.01852135 0.69120895
4 C 6.0000 0.59905690 -1.54985512 -0.19415344
5 H 1.0000 0.09031700 -2.21131336 0.50673819
6 H 1.0000 1.63952001 -1.75538587 -0.43774411
7 H 1.0000 -1.91726007 0.72766174 -0.83524975
8 H 1.0000 -1.94694829 -0.60508616 0.34676812
9 H 1.0000 -1.89299777 -0.96365123 -1.39848562
10 H 1.0000 0.41518289 0.11725841 -1.50761435
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.3031572618
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0610604143 -0.1913672663 0.0283840594
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 734.9
Time prior to 1st pass: 734.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701699489 -7.32D+02 1.57D-06 7.86D-09 752.8
1.25D-06 7.33D-09
d= 0,ls=0.0,diis 2 -577.7701699344 1.46D-08 1.20D-06 3.37D-08 770.7
9.87D-07 3.14D-08
Total DFT energy = -577.770169934351
One electron energy = -1099.147450894133
Coulomb energy = 413.399419981244
Exchange-Corr. energy = -46.325296283299
Nuclear repulsion energy = 154.303157261837
Numeric. integr. density = 40.999988472835
Total iterative time = 35.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006723D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958966D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093119 2 C s 43 -0.037510 2 C s
35 0.026414 2 C s 53 -0.026228 2 C dxx
56 -0.025616 2 C dyy 58 -0.025217 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919136D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068560 4 C s 101 0.037242 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894705D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451067 1 C s
10 0.070579 1 C s 6 0.035372 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164698D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991826D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.911631 3 Cl py 67 0.775611 3 Cl pz
65 0.290692 3 Cl px 69 0.245941 3 Cl py
70 0.209247 3 Cl pz 68 0.078428 3 Cl px
72 0.040508 3 Cl py 73 0.034459 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980525D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.762797 3 Cl py 65 0.744806 3 Cl px
67 0.617438 3 Cl pz 69 -0.205720 3 Cl py
68 0.200871 3 Cl px 70 0.166520 3 Cl pz
72 -0.033596 3 Cl py 71 0.032794 3 Cl px
73 0.027185 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979834D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.937326 3 Cl px 67 -0.731280 3 Cl pz
66 0.323292 3 Cl py 68 0.252788 3 Cl px
70 -0.197218 3 Cl pz 69 0.087190 3 Cl py
71 0.041242 3 Cl px 73 -0.032185 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.810216D-01
MO Center= 1.1D-01, 4.4D-02, -6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437769 3 Cl s 35 0.321945 2 C s
62 -0.243048 3 Cl s 101 0.181155 4 C s
64 0.156344 3 Cl s 6 0.153096 1 C s
61 -0.134536 3 Cl s 31 -0.109970 2 C s
30 -0.074699 2 C s 80 0.068431 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929067D-01
MO Center= 8.0D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558387 3 Cl s 62 -0.308056 3 Cl s
64 0.228347 3 Cl s 6 -0.202335 1 C s
101 -0.200401 4 C s 35 -0.171981 2 C s
61 -0.169842 3 Cl s 43 0.111122 2 C s
109 -0.088741 4 C s 60 0.082830 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.386999D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341981 4 C s 6 0.336551 1 C s
2 -0.119932 1 C s 97 0.116934 4 C s
10 0.113385 1 C s 105 -0.107793 4 C s
36 -0.103442 2 C px 1 -0.081380 1 C s
146 0.080922 7 H s 96 0.079025 4 C s
Vector 12 Occ=1.000000D+00 E=-5.323117D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328636 2 C s 101 -0.218415 4 C s
6 -0.161577 1 C s 63 -0.158595 3 Cl s
176 0.134018 10 H s 175 0.107448 10 H s
126 -0.105837 5 H s 31 -0.102621 2 C s
64 -0.102375 3 Cl s 103 0.094545 4 C py
Vector 13 Occ=1.000000D+00 E=-4.411267D-01
MO Center= 4.2D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182015 4 C px 136 0.160311 6 H s
38 -0.149542 2 C pz 43 0.148658 2 C s
98 0.128969 4 C px 176 0.116751 10 H s
135 0.114293 6 H s 34 -0.102773 2 C pz
146 0.101573 7 H s 9 -0.098667 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079494D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170149 1 C py 37 0.165918 2 C py
166 -0.158027 9 H s 64 -0.145776 3 Cl s
76 -0.144800 3 Cl pz 75 -0.137075 3 Cl py
4 0.119454 1 C py 63 -0.116221 3 Cl s
74 -0.112213 3 Cl px 9 0.108042 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973589D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186372 4 C py 126 -0.162008 5 H s
36 0.159139 2 C px 7 -0.141576 1 C px
156 0.140333 8 H s 99 0.127819 4 C py
125 -0.117610 5 H s 75 -0.116738 3 Cl py
38 0.109589 2 C pz 9 0.107720 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493439D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170240 2 C px 7 0.163976 1 C px
75 0.142834 3 Cl py 9 0.136493 1 C pz
102 0.133091 4 C px 136 0.130370 6 H s
40 -0.121474 2 C px 104 -0.120809 4 C pz
76 0.118023 3 Cl pz 32 -0.114232 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396961D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.195000 1 C py 146 0.175594 7 H s
76 0.157598 3 Cl pz 156 -0.150109 8 H s
37 -0.145375 2 C py 4 0.139833 1 C py
12 0.135761 1 C py 43 -0.127745 2 C s
145 0.124102 7 H s 103 0.120775 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318212D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213071 3 Cl py 9 0.150614 1 C pz
166 -0.149373 9 H s 66 -0.135911 3 Cl py
38 -0.132069 2 C pz 102 -0.130375 4 C px
156 0.123949 8 H s 78 0.108253 3 Cl py
5 0.107686 1 C pz 176 0.107597 10 H s
Vector 19 Occ=1.000000D+00 E=-2.635316D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.351327 3 Cl px 76 0.286847 3 Cl pz
75 -0.272426 3 Cl py 77 0.227113 3 Cl px
65 -0.217756 3 Cl px 78 -0.184271 3 Cl py
79 0.181279 3 Cl pz 67 -0.178805 3 Cl pz
66 0.167538 3 Cl py 71 0.162648 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.560121D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.400795 3 Cl px 76 -0.332595 3 Cl pz
77 0.265530 3 Cl px 65 -0.247947 3 Cl px
79 -0.221566 3 Cl pz 67 0.205636 3 Cl pz
71 0.185505 3 Cl px 75 0.160555 3 Cl py
73 -0.153807 3 Cl pz 176 -0.114993 10 H s
Vector 21 Occ=1.000000D+00 E=-2.007246D-01
MO Center= 5.3D-01, -9.3D-01, -5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302278 4 C pz 108 0.301012 4 C pz
75 0.293336 3 Cl py 43 0.265187 2 C s
78 0.210288 3 Cl py 80 -0.196153 3 Cl s
107 0.194058 4 C py 103 0.192721 4 C py
100 0.191546 4 C pz 66 -0.179615 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.177078D-02
MO Center= 2.2D-01, 2.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.128199 2 C s 80 -1.485304 3 Cl s
45 0.703698 2 C py 46 0.585013 2 C pz
178 -0.527989 10 H s 39 0.451127 2 C s
83 0.445780 3 Cl pz 82 0.391236 3 Cl py
44 0.378448 2 C px 41 0.337957 2 C py
Vector 23 Occ=0.000000D+00 E=-1.950720D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.494273 1 C s 168 -1.126759 9 H s
109 1.059878 4 C s 178 -1.015540 10 H s
128 -0.736339 5 H s 138 -0.734551 6 H s
43 -0.728600 2 C s 44 0.713335 2 C px
46 -0.655803 2 C pz 148 -0.550027 7 H s
Vector 24 Occ=0.000000D+00 E= 2.522471D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.480752 10 H s 43 2.317919 2 C s
14 -1.799259 1 C s 128 1.573004 5 H s
158 1.141650 8 H s 46 -0.947469 2 C pz
109 -0.695844 4 C s 177 -0.558759 10 H s
45 0.546628 2 C py 39 0.317398 2 C s
Vector 25 Occ=0.000000D+00 E= 4.418353D-03
MO Center= -6.1D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.247220 1 C s 109 -1.990479 4 C s
138 1.977399 6 H s 43 -1.393907 2 C s
148 -1.310225 7 H s 128 0.929472 5 H s
158 -0.918386 8 H s 168 -0.740504 9 H s
110 -0.627661 4 C px 44 0.486421 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235165D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.944250 9 H s 148 -2.142158 7 H s
158 -1.069006 8 H s 16 1.030284 1 C py
109 0.944751 4 C s 43 -0.939384 2 C s
44 -0.879871 2 C px 14 -0.873081 1 C s
80 0.772959 3 Cl s 17 0.671475 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295167D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.106060 2 C s 14 -4.491376 1 C s
109 -3.797456 4 C s 138 3.386981 6 H s
178 -2.864247 10 H s 128 -2.501961 5 H s
148 1.576694 7 H s 112 1.470439 4 C pz
46 -1.425946 2 C pz 15 -1.395453 1 C px
Vector 28 Occ=0.000000D+00 E= 4.222464D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.600375 2 C s 128 3.571300 5 H s
148 3.360603 7 H s 158 -3.363333 8 H s
109 -3.231129 4 C s 138 -3.064271 6 H s
110 2.617435 4 C px 16 -1.756804 1 C py
44 -1.314906 2 C px 46 1.164367 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.262562D-02
MO Center= 8.2D-02, 9.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.098150 2 C s 109 -6.945369 4 C s
14 -5.143552 1 C s 168 -3.721662 9 H s
178 3.046306 10 H s 46 2.592372 2 C pz
158 2.494873 8 H s 17 -2.262800 1 C pz
45 -2.045147 2 C py 15 -1.945745 1 C px
Vector 30 Occ=0.000000D+00 E= 6.553125D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.190541 2 C s 14 -7.623402 1 C s
109 -4.362357 4 C s 44 -3.819657 2 C px
15 -2.906381 1 C px 178 2.348321 10 H s
80 -2.159752 3 Cl s 46 2.086884 2 C pz
128 2.054166 5 H s 110 2.007387 4 C px
Vector 31 Occ=0.000000D+00 E= 6.742715D-02
MO Center= -3.7D-01, -8.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.336687 2 C s 109 -6.883099 4 C s
14 -6.762157 1 C s 45 -4.228442 2 C py
158 2.370616 8 H s 16 2.204558 1 C py
111 -2.115957 4 C py 44 -1.800774 2 C px
178 1.783578 10 H s 110 1.598925 4 C px
Vector 32 Occ=0.000000D+00 E= 8.131712D-02
MO Center= -7.7D-03, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.810838 2 C s 14 -8.734657 1 C s
109 -6.896985 4 C s 15 -2.970390 1 C px
46 2.837761 2 C pz 178 2.803838 10 H s
138 -2.443271 6 H s 110 2.253615 4 C px
111 -2.210655 4 C py 45 -2.189778 2 C py
Vector 33 Occ=0.000000D+00 E= 8.737236D-02
MO Center= 7.4D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.837214 4 C s 44 -4.186465 2 C px
45 4.199213 2 C py 14 -3.854488 1 C s
43 -2.497439 2 C s 128 -1.930062 5 H s
105 1.445533 4 C s 158 1.363612 8 H s
16 -1.280137 1 C py 138 1.159711 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033604D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.502801 4 C s 43 -9.286315 2 C s
46 -6.163751 2 C pz 14 -5.903019 1 C s
44 -4.829555 2 C px 45 4.759809 2 C py
80 4.370042 3 Cl s 111 3.508481 4 C py
15 -3.373473 1 C px 158 -2.890234 8 H s
Vector 35 Occ=0.000000D+00 E= 1.049972D-01
MO Center= 2.8D-01, -3.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.262047 1 C s 109 -6.239269 4 C s
44 5.715275 2 C px 111 -3.796661 4 C py
112 3.072480 4 C pz 128 -2.760733 5 H s
15 2.452945 1 C px 46 -2.292775 2 C pz
45 -2.229521 2 C py 178 -2.048948 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077813D-01
MO Center= -6.1D-01, -4.8D-02, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.600395 1 C s 43 -9.361825 2 C s
45 -4.603185 2 C py 80 4.171615 3 Cl s
168 -2.362795 9 H s 83 -1.698888 3 Cl pz
178 1.641978 10 H s 138 -1.612837 6 H s
15 1.523680 1 C px 46 -1.297906 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.107394D-01
MO Center= 4.6D-01, 3.4D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.175851 2 C s 80 -7.063902 3 Cl s
109 -4.716330 4 C s 46 3.882006 2 C pz
138 -2.740170 6 H s 105 -2.638363 4 C s
82 2.226586 3 Cl py 17 -2.124254 1 C pz
83 2.120476 3 Cl pz 148 -1.928034 7 H s
Vector 38 Occ=0.000000D+00 E= 1.150335D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.549097 4 C s 43 -9.083976 2 C s
14 -8.419893 1 C s 44 -7.196047 2 C px
111 5.055259 4 C py 46 -2.870694 2 C pz
16 -2.738132 1 C py 80 2.740162 3 Cl s
15 -2.455718 1 C px 138 -2.093288 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235321D-01
MO Center= -9.9D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.873193 1 C s 43 -10.802997 2 C s
128 -5.720051 5 H s 109 5.330110 4 C s
178 4.119318 10 H s 44 3.889873 2 C px
111 -2.509179 4 C py 158 -1.864231 8 H s
110 -1.846732 4 C px 112 1.604796 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273111D-01
MO Center= -3.6D-01, -1.0D+00, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.757730 6 H s 14 4.714260 1 C s
158 -4.467218 8 H s 148 -3.302127 7 H s
110 -3.174019 4 C px 15 -3.078025 1 C px
128 2.866183 5 H s 109 -2.663684 4 C s
111 2.193163 4 C py 105 1.555138 4 C s
Vector 41 Occ=0.000000D+00 E= 1.366576D-01
MO Center= 5.0D-02, -5.2D-01, 2.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.927603 1 C s 109 -12.573799 4 C s
44 9.170447 2 C px 15 5.464192 1 C px
46 -5.314989 2 C pz 178 -4.581442 10 H s
111 -3.804091 4 C py 148 3.663411 7 H s
112 3.490422 4 C pz 43 -3.073839 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398182D-01
MO Center= -4.4D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.400678 2 C s 14 -20.410535 1 C s
138 6.896311 6 H s 128 -6.478594 5 H s
15 -5.612158 1 C px 110 -5.167986 4 C px
178 -4.396276 10 H s 112 3.645536 4 C pz
109 -3.513280 4 C s 158 2.079396 8 H s
Vector 43 Occ=0.000000D+00 E= 1.467992D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.341414 4 C s 43 -8.959645 2 C s
168 6.742528 9 H s 110 -6.339446 4 C px
148 -5.983931 7 H s 46 -5.915999 2 C pz
16 5.182471 1 C py 138 5.192422 6 H s
128 -4.107356 5 H s 178 -3.623590 10 H s
Vector 44 Occ=0.000000D+00 E= 1.530450D-01
MO Center= -1.4D+00, -3.7D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.552673 2 C s 109 -18.065707 4 C s
14 -17.058284 1 C s 158 -7.166060 8 H s
80 -6.517527 3 Cl s 44 -5.130740 2 C px
17 5.051216 1 C pz 168 4.651782 9 H s
148 4.471251 7 H s 110 4.061002 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636454D-01
MO Center= -6.2D-01, -3.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.231444 2 C s 109 -14.557185 4 C s
14 -10.165666 1 C s 45 -5.057079 2 C py
46 4.823510 2 C pz 178 4.297039 10 H s
111 -3.431088 4 C py 158 2.549795 8 H s
128 -2.240911 5 H s 138 2.064451 6 H s
Vector 46 Occ=0.000000D+00 E= 1.784105D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.741660 1 C s 43 -12.646156 2 C s
44 10.090802 2 C px 109 -6.431938 4 C s
45 -5.515088 2 C py 15 4.803483 1 C px
80 3.573693 3 Cl s 112 3.311632 4 C pz
128 -3.175503 5 H s 127 -2.931420 5 H s
Vector 47 Occ=0.000000D+00 E= 1.914465D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.654581 2 C s 109 -21.286640 4 C s
14 -18.461951 1 C s 110 8.534530 4 C px
46 7.317068 2 C pz 44 -5.723660 2 C px
45 -5.325229 2 C py 138 -5.288166 6 H s
80 -5.239092 3 Cl s 15 -4.604612 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151325D-01
MO Center= 3.4D-01, -4.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.936440 4 C s 80 -18.204995 3 Cl s
45 9.871473 2 C py 43 -6.318412 2 C s
46 4.820902 2 C pz 82 4.106410 3 Cl py
111 4.047585 4 C py 168 3.959648 9 H s
83 3.797481 3 Cl pz 64 3.494741 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.326629D-01
MO Center= 1.8D-01, -6.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.645382 2 C s 109 -12.339212 4 C s
44 7.607260 2 C px 80 -6.473969 3 Cl s
111 -5.282882 4 C py 128 -4.563125 5 H s
112 4.163787 4 C pz 16 3.418606 1 C py
45 -3.380822 2 C py 110 -2.904594 4 C px
Vector 50 Occ=0.000000D+00 E= 2.500696D-01
MO Center= -5.5D-01, -3.7D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.056102 2 C s 14 -23.738114 1 C s
109 -10.670233 4 C s 10 -7.836376 1 C s
39 7.211009 2 C s 178 -5.823093 10 H s
177 -3.922908 10 H s 148 3.589948 7 H s
105 -3.338156 4 C s 157 3.235302 8 H s
Vector 51 Occ=0.000000D+00 E= 2.537522D-01
MO Center= -3.9D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.669640 4 C s 110 -9.684608 4 C px
14 -8.232055 1 C s 46 -6.929022 2 C pz
138 6.234611 6 H s 43 -5.723934 2 C s
45 4.799866 2 C py 15 -4.450227 1 C px
137 3.668745 6 H s 111 3.584537 4 C py
Vector 52 Occ=0.000000D+00 E= 2.939768D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.955757 2 C s 109 -19.377622 4 C s
80 -17.366276 3 Cl s 46 7.067474 2 C pz
14 5.803603 1 C s 157 -5.025677 8 H s
177 -4.813762 10 H s 111 -4.171766 4 C py
110 3.690907 4 C px 167 -3.479162 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537481D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.126592 2 C s 10 5.854191 1 C s
105 -5.397501 4 C s 14 4.704821 1 C s
44 3.279834 2 C px 109 2.975973 4 C s
110 -2.774187 4 C px 80 2.327029 3 Cl s
167 -2.255435 9 H s 46 -2.034020 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594822D-01
MO Center= 3.7D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.603966 2 C s 80 -5.637694 3 Cl s
105 -5.274844 4 C s 46 3.770937 2 C pz
109 -3.516799 4 C s 14 -2.810257 1 C s
44 -2.525171 2 C px 10 -2.451233 1 C s
82 2.352249 3 Cl py 101 1.883863 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828819D-01
MO Center= 4.6D-01, 8.8D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.003679 2 C s 109 -5.641828 4 C s
39 -5.538001 2 C s 14 -4.287512 1 C s
64 3.652890 3 Cl s 46 -3.236451 2 C pz
178 -3.210758 10 H s 105 2.768119 4 C s
44 2.299501 2 C px 138 2.204537 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938263D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.299093 4 C s 43 15.829195 2 C s
45 -4.216982 2 C py 110 3.782238 4 C px
46 3.674243 2 C pz 10 -3.508200 1 C s
157 -2.853110 8 H s 158 -2.677107 8 H s
17 2.525846 1 C pz 128 2.507227 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973742D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.840375 1 C s 43 4.682474 2 C s
128 4.473801 5 H s 80 -4.107035 3 Cl s
110 4.057007 4 C px 39 -3.761267 2 C s
138 -3.543621 6 H s 112 -3.424626 4 C pz
147 -3.239889 7 H s 44 -3.133594 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131873D-01
MO Center= 9.8D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.476553 1 C s 43 -7.959457 2 C s
109 6.097095 4 C s 39 4.992390 2 C s
10 -4.234457 1 C s 46 -3.127205 2 C pz
105 -2.638042 4 C s 44 2.511786 2 C px
64 -2.109038 3 Cl s 178 -2.114946 10 H s
Vector 59 Occ=0.000000D+00 E= 4.268625D-01
MO Center= -3.4D-01, 8.4D-02, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.900521 4 C s 14 8.447377 1 C s
10 -5.300957 1 C s 44 4.568890 2 C px
105 2.530731 4 C s 15 2.075694 1 C px
45 -1.847378 2 C py 64 1.729840 3 Cl s
40 -1.665698 2 C px 16 1.617489 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354624D-01
MO Center= 4.3D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.424775 4 C s 39 6.244963 2 C s
43 4.003298 2 C s 109 2.996060 4 C s
14 -2.826123 1 C s 177 -1.914773 10 H s
10 -1.882204 1 C s 101 1.810010 4 C s
178 -1.744407 10 H s 80 -1.707180 3 Cl s
Vector 61 Occ=0.000000D+00 E= 4.429718D-01
MO Center= 4.4D-01, 7.3D-03, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.181334 1 C s 43 -12.749889 2 C s
44 4.718479 2 C px 109 4.067117 4 C s
15 2.849756 1 C px 46 -2.830973 2 C pz
39 2.586749 2 C s 80 2.454483 3 Cl s
105 2.440571 4 C s 178 -1.995294 10 H s
Vector 62 Occ=0.000000D+00 E= 4.479830D-01
MO Center= -1.8D-01, -5.8D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.322212 2 C s 109 -8.226285 4 C s
80 -6.523235 3 Cl s 39 -5.134251 2 C s
14 -4.148910 1 C s 46 4.146945 2 C pz
111 -3.374568 4 C py 45 -2.873282 2 C py
128 -1.973336 5 H s 127 -1.938049 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560854D-01
MO Center= 3.9D-02, 3.5D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.607913 1 C s 46 5.115566 2 C pz
109 -4.705627 4 C s 39 -4.631430 2 C s
178 3.785636 10 H s 43 -3.678468 2 C s
45 -3.065658 2 C py 105 2.818559 4 C s
177 2.784442 10 H s 10 2.677975 1 C s
Vector 64 Occ=0.000000D+00 E= 4.756086D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.364306 1 C s 105 -4.125650 4 C s
46 4.008161 2 C pz 39 -3.889220 2 C s
43 3.526123 2 C s 138 -3.309066 6 H s
80 -3.136013 3 Cl s 109 2.602957 4 C s
110 2.527359 4 C px 178 2.044029 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922525D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.499383 2 C s 43 7.963772 2 C s
10 -6.953576 1 C s 105 -3.501704 4 C s
80 -3.071810 3 Cl s 16 -3.014751 1 C py
110 2.722730 4 C px 35 -2.504093 2 C s
109 -2.426139 4 C s 177 -2.436134 10 H s
Vector 66 Occ=0.000000D+00 E= 4.981962D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.468330 4 C s 43 5.575415 2 C s
80 -5.180162 3 Cl s 10 4.947661 1 C s
109 -3.378711 4 C s 64 2.801231 3 Cl s
101 -2.270244 4 C s 110 2.093788 4 C px
168 2.062390 9 H s 127 -2.049168 5 H s
Vector 67 Occ=0.000000D+00 E= 5.124635D-01
MO Center= 4.6D-01, -8.6D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.357902 1 C s 43 -10.238344 2 C s
39 8.442784 2 C s 105 4.024441 4 C s
10 -3.772796 1 C s 44 2.460781 2 C px
35 -2.220785 2 C s 106 2.115749 4 C px
137 -2.013212 6 H s 15 1.835215 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166674D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.562403 2 C s 10 -6.142102 1 C s
14 -4.381216 1 C s 105 3.158567 4 C s
13 2.763281 1 C pz 80 -2.704387 3 Cl s
167 2.469732 9 H s 147 2.326203 7 H s
158 2.214689 8 H s 168 -2.101105 9 H s
Vector 69 Occ=0.000000D+00 E= 5.252443D-01
MO Center= -9.2D-01, 5.2D-02, -7.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.768884 2 C s 10 -4.436705 1 C s
105 -3.977980 4 C s 14 -3.455035 1 C s
39 3.417205 2 C s 148 -3.401552 7 H s
177 -2.608089 10 H s 147 2.350744 7 H s
15 -2.279113 1 C px 12 -2.095986 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340570D-01
MO Center= 2.2D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.176808 2 C s 80 -5.344761 3 Cl s
109 -3.097217 4 C s 44 3.008023 2 C px
105 2.444963 4 C s 137 -2.318145 6 H s
46 2.059445 2 C pz 10 -2.016491 1 C s
14 1.906687 1 C s 39 1.904466 2 C s
Vector 71 Occ=0.000000D+00 E= 5.415796D-01
MO Center= -9.9D-01, -3.5D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.903685 2 C s 109 -7.709462 4 C s
39 5.363732 2 C s 105 -4.805952 4 C s
110 3.076998 4 C px 11 -2.877352 1 C px
64 -2.702513 3 Cl s 167 -2.641268 9 H s
12 -2.581697 1 C py 46 2.497293 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.470519D-01
MO Center= -8.8D-01, -2.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.453909 2 C s 14 -6.719548 1 C s
109 -6.584822 4 C s 80 5.588877 3 Cl s
10 -4.949937 1 C s 64 -4.973760 3 Cl s
39 -3.569898 2 C s 44 -3.554525 2 C px
15 -3.403007 1 C px 128 3.001654 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567914D-01
MO Center= -1.9D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.953415 2 C s 14 -17.933108 1 C s
39 11.343826 2 C s 109 -10.802686 4 C s
10 -6.102634 1 C s 177 -5.869816 10 H s
105 -4.329346 4 C s 80 -4.102493 3 Cl s
64 -3.763205 3 Cl s 178 -2.724410 10 H s
Vector 74 Occ=0.000000D+00 E= 5.840933D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.718630 1 C s 110 -5.520068 4 C px
39 5.476471 2 C s 43 -5.409795 2 C s
44 5.186148 2 C px 46 -4.864343 2 C pz
137 4.720129 6 H s 127 -4.255681 5 H s
177 -3.379314 10 H s 106 -3.217869 4 C px
Vector 75 Occ=0.000000D+00 E= 5.891178D-01
MO Center= -7.0D-01, -2.0D-01, -2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.258417 2 C s 109 -16.485703 4 C s
10 7.604589 1 C s 64 -6.856353 3 Cl s
14 6.757692 1 C s 157 -4.959341 8 H s
45 -4.132619 2 C py 167 -3.546509 9 H s
111 -2.988887 4 C py 147 -2.758524 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147210D-01
MO Center= -1.4D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.741750 2 C s 80 -11.867097 3 Cl s
105 -8.871194 4 C s 39 7.474427 2 C s
10 5.928584 1 C s 45 4.336086 2 C py
107 -3.984816 4 C py 46 3.940515 2 C pz
157 -3.813670 8 H s 41 -3.579365 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500554D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.662449 2 C s 109 -14.813548 4 C s
39 -11.084971 2 C s 105 8.018250 4 C s
80 -5.901584 3 Cl s 14 5.292053 1 C s
10 -4.387067 1 C s 46 4.151836 2 C pz
111 -3.746187 4 C py 110 3.707224 4 C px
Vector 78 Occ=0.000000D+00 E= 6.643468D-01
MO Center= -4.9D-01, -5.1D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.377925 2 C s 39 -14.414804 2 C s
14 -10.865158 1 C s 10 10.546921 1 C s
109 -10.012602 4 C s 40 4.081196 2 C px
35 3.770665 2 C s 44 -3.427978 2 C px
105 2.871354 4 C s 11 2.837519 1 C px
Vector 79 Occ=0.000000D+00 E= 7.094676D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.495717 2 C s 39 -12.552760 2 C s
14 -11.087901 1 C s 10 7.058708 1 C s
105 4.762099 4 C s 109 -4.610784 4 C s
35 3.482202 2 C s 11 2.468349 1 C px
15 -2.426243 1 C px 58 2.045141 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.283981D-01
MO Center= -1.6D-01, -6.1D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.101034 2 C s 14 4.066569 1 C s
105 -3.814101 4 C s 109 3.606828 4 C s
43 -2.530938 2 C s 106 -2.135569 4 C px
80 -2.085687 3 Cl s 136 1.748445 6 H s
12 1.735892 1 C py 147 -1.718463 7 H s
Vector 81 Occ=0.000000D+00 E= 7.551491D-01
MO Center= -3.3D-01, -2.5D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.617533 1 C s 10 5.400817 1 C s
39 -3.332100 2 C s 6 -1.861487 1 C s
80 1.806307 3 Cl s 105 -1.664828 4 C s
110 -1.519194 4 C px 11 1.442067 1 C px
46 -1.388886 2 C pz 109 1.236850 4 C s
Vector 82 Occ=0.000000D+00 E= 7.675963D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.960598 2 C s 39 -11.409397 2 C s
64 8.763581 3 Cl s 80 -6.603409 3 Cl s
10 5.111813 1 C s 14 -4.431680 1 C s
63 -3.278667 3 Cl s 35 3.091890 2 C s
105 -1.981317 4 C s 90 -1.970529 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 8.222711D-01
MO Center= -7.6D-01, -5.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.739596 2 C s 80 -2.694417 3 Cl s
109 -1.921454 4 C s 44 1.639579 2 C px
40 -1.517095 2 C px 106 1.406269 4 C px
136 -1.343610 6 H s 42 -1.228808 2 C pz
64 1.182217 3 Cl s 14 1.169843 1 C s
Vector 84 Occ=0.000000D+00 E= 8.680101D-01
MO Center= 6.9D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.939234 4 C px 40 -2.002465 2 C px
136 -1.619951 6 H s 14 1.473402 1 C s
44 1.467571 2 C px 39 1.457855 2 C s
110 -1.464105 4 C px 108 -1.410001 4 C pz
138 1.323717 6 H s 126 1.204812 5 H s
Vector 85 Occ=0.000000D+00 E= 8.898383D-01
MO Center= 1.9D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.587702 2 C s 109 -7.083111 4 C s
10 -4.856407 1 C s 105 4.329332 4 C s
39 -3.701774 2 C s 64 3.438571 3 Cl s
80 -2.541456 3 Cl s 42 -2.513185 2 C pz
40 -1.877297 2 C px 46 1.615161 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.317465D-01
MO Center= -4.8D-01, -4.1D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.189547 2 C s 42 4.398047 2 C pz
40 -3.461454 2 C px 105 -3.225782 4 C s
41 -3.080075 2 C py 10 -2.571863 1 C s
106 2.375994 4 C px 176 2.329939 10 H s
177 2.235776 10 H s 11 -2.092630 1 C px
Vector 87 Occ=0.000000D+00 E= 9.447346D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.241515 2 C s 43 -4.356760 2 C s
105 -3.837603 4 C s 14 2.852504 1 C s
109 2.509945 4 C s 46 -2.384580 2 C pz
10 -2.252072 1 C s 41 -2.114263 2 C py
110 -2.059996 4 C px 64 1.917206 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.708312D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.968790 3 Cl s 39 -5.414269 2 C s
14 -2.846650 1 C s 63 -2.114626 3 Cl s
35 2.055621 2 C s 41 -1.609632 2 C py
177 1.577925 10 H s 58 1.430072 2 C dzz
78 -1.329262 3 Cl py 107 -1.281238 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992627D-01
MO Center= -6.0D-01, -5.1D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.417302 2 C s 105 -5.077356 4 C s
39 3.848453 2 C s 109 -2.195956 4 C s
80 -1.848041 3 Cl s 12 -1.837310 1 C py
14 -1.654693 1 C s 101 1.588266 4 C s
64 -1.464248 3 Cl s 46 1.418950 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016472D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.647337 1 C s 109 -2.433306 4 C s
10 -1.909188 1 C s 12 -1.867266 1 C py
41 1.742159 2 C py 64 1.598324 3 Cl s
40 -1.524294 2 C px 146 1.526449 7 H s
43 -1.375739 2 C s 128 1.155853 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079658D+00
MO Center= -9.4D-01, -4.0D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.188676 1 C pz 42 -4.148271 2 C pz
39 -3.477155 2 C s 10 3.335835 1 C s
43 -2.523963 2 C s 14 2.175168 1 C s
64 2.041827 3 Cl s 35 1.865917 2 C s
166 1.840902 9 H s 17 -1.785966 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100392D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.848388 2 C s 39 6.195632 2 C s
14 -5.234467 1 C s 105 -4.255053 4 C s
41 -3.239396 2 C py 64 -2.867102 3 Cl s
44 -2.731142 2 C px 40 2.363215 2 C px
107 -1.919416 4 C py 12 1.877788 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112783D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.105191 2 C s 109 -4.581376 4 C s
10 -4.050031 1 C s 64 -3.918764 3 Cl s
41 3.586375 2 C py 46 3.164773 2 C pz
45 -2.384523 2 C py 105 -2.244943 4 C s
101 2.122136 4 C s 119 2.083550 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123875D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.750128 2 C s 39 -4.903044 2 C s
14 -3.501973 1 C s 109 -3.401869 4 C s
41 3.029442 2 C py 42 -2.410948 2 C pz
12 -2.183530 1 C py 35 1.753262 2 C s
45 -1.518299 2 C py 64 1.410318 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151084D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.352024 4 C s 10 -3.854031 1 C s
101 -3.578868 4 C s 46 -2.580944 2 C pz
119 -2.403447 4 C dxx 124 -2.406527 4 C dzz
6 1.875836 1 C s 39 1.682792 2 C s
43 -1.673493 2 C s 122 -1.628128 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182569D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.481044 2 C s 105 -10.846365 4 C s
39 9.792137 2 C s 10 -5.055674 1 C s
14 -5.025459 1 C s 107 -4.137867 4 C py
109 -3.626036 4 C s 101 3.052330 4 C s
80 -2.880550 3 Cl s 64 -2.492198 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194453D+00
MO Center= -5.8D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.498470 1 C s 105 -5.203430 4 C s
11 3.052215 1 C px 6 -2.744959 1 C s
40 2.706228 2 C px 43 2.660141 2 C s
29 -2.633866 1 C dzz 157 -1.844425 8 H s
27 -1.827347 1 C dyy 101 1.728797 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225417D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.273950 2 C s 10 -4.974312 1 C s
109 -4.761430 4 C s 40 -4.265112 2 C px
11 -3.081098 1 C px 105 2.853785 4 C s
39 -2.248851 2 C s 107 2.054804 4 C py
110 2.001701 4 C px 53 1.859121 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255253D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.191943 4 C s 109 -5.984771 4 C s
39 -4.426446 2 C s 41 3.914646 2 C py
10 -3.881688 1 C s 43 2.660950 2 C s
106 -2.625321 4 C px 107 2.403829 4 C py
45 -2.372817 2 C py 64 -1.968268 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257486D+00
MO Center= -6.1D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.240831 2 C s 14 -4.076223 1 C s
109 -3.264647 4 C s 39 -3.023565 2 C s
35 2.585194 2 C s 58 2.328697 2 C dzz
80 -2.068420 3 Cl s 44 -2.057448 2 C px
40 1.875836 2 C px 107 -1.763913 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302734D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.184613 2 C s 14 3.936938 1 C s
40 -2.618029 2 C px 119 2.360609 4 C dxx
10 -2.218543 1 C s 136 -2.192193 6 H s
101 2.020621 4 C s 11 1.749305 1 C px
122 1.578862 4 C dyy 27 1.314141 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320352D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.727547 2 C s 109 2.280218 4 C s
43 -2.156017 2 C s 40 -2.090740 2 C px
6 -1.657621 1 C s 24 -1.610208 1 C dxx
58 -1.562412 2 C dzz 10 1.475006 1 C s
64 -1.379317 3 Cl s 25 1.147592 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350697D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.171309 2 C s 39 -4.412129 2 C s
146 -3.094582 7 H s 101 2.815512 4 C s
119 2.813164 4 C dxx 41 2.632566 2 C py
177 -2.502185 10 H s 14 -2.451363 1 C s
27 2.301208 1 C dyy 42 -2.283062 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369737D+00
MO Center= -3.3D-01, -8.2D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.149225 2 C s 39 -7.071106 2 C s
109 -5.103949 4 C s 14 -5.023010 1 C s
40 3.783643 2 C px 35 3.138907 2 C s
80 -2.930549 3 Cl s 56 2.860507 2 C dyy
6 2.776617 1 C s 29 2.654890 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388810D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.830250 2 C s 39 7.736920 2 C s
109 -6.378113 4 C s 177 -3.766208 10 H s
80 -2.608523 3 Cl s 40 -2.558575 2 C px
10 -2.454038 1 C s 14 -2.451631 1 C s
28 -1.716766 1 C dyz 24 -1.548148 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.395671D+00
MO Center= 3.1D-01, -1.3D+00, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.582277 2 C s 10 -4.738997 1 C s
43 -4.245227 2 C s 109 4.027336 4 C s
137 -2.895335 6 H s 35 -2.247947 2 C s
106 2.201264 4 C px 146 -2.116584 7 H s
136 -1.969764 6 H s 56 -1.917288 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412928D+00
MO Center= -7.8D-01, -9.2D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.701051 4 C s 105 4.621305 4 C s
156 2.997865 8 H s 101 -2.622245 4 C s
166 -2.633388 9 H s 13 -2.599342 1 C pz
126 2.599606 5 H s 122 -2.579417 4 C dyy
43 2.489662 2 C s 28 2.367264 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425935D+00
MO Center= 3.3D-02, -1.2D+00, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.287938 2 C s 10 -5.472802 1 C s
109 -4.975059 4 C s 105 4.622979 4 C s
80 -3.463839 3 Cl s 39 -2.658764 2 C s
6 2.498944 1 C s 29 2.406864 1 C dzz
166 -2.402701 9 H s 127 -2.206722 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445999D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.383724 1 C s 6 -5.944999 1 C s
29 -4.969518 1 C dzz 39 -4.277448 2 C s
105 3.901056 4 C s 27 -3.680747 1 C dyy
24 -3.610865 1 C dxx 156 3.300166 8 H s
166 3.091632 9 H s 14 -3.010627 1 C s
Vector 110 Occ=0.000000D+00 E= 1.491470D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.031918 2 C s 105 -8.749619 4 C s
109 7.995853 4 C s 43 -6.961404 2 C s
10 -6.236711 1 C s 14 -4.042415 1 C s
157 3.193334 8 H s 53 -2.690542 2 C dxx
35 -2.519812 2 C s 110 -2.528045 4 C px
Vector 111 Occ=0.000000D+00 E= 1.509407D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.008684 2 C s 10 -7.356421 1 C s
43 -5.827522 2 C s 56 -3.194884 2 C dyy
26 -2.828336 1 C dxz 35 -2.805704 2 C s
58 -2.619148 2 C dzz 55 -2.156213 2 C dxz
109 2.152431 4 C s 105 2.121090 4 C s
Vector 112 Occ=0.000000D+00 E= 1.530149D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.267653 2 C s 105 -8.750873 4 C s
43 5.831402 2 C s 10 4.492824 1 C s
80 -3.177571 3 Cl s 157 -2.845658 8 H s
54 -2.627724 2 C dxy 177 -2.581710 10 H s
14 2.334127 1 C s 41 -2.323289 2 C py
Vector 113 Occ=0.000000D+00 E= 1.545522D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.634275 2 C s 43 -12.972573 2 C s
14 10.299085 1 C s 10 -6.879546 1 C s
35 -6.131318 2 C s 58 -4.865884 2 C dzz
6 4.721821 1 C s 176 4.668298 10 H s
56 -3.838587 2 C dyy 53 -3.528687 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642928D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.402820 2 C s 109 -5.251409 4 C s
136 5.274291 6 H s 119 -4.602283 4 C dxx
176 -4.259522 10 H s 64 -3.955700 3 Cl s
57 -3.396244 2 C dyz 101 -3.253484 4 C s
10 -2.744839 1 C s 27 2.680812 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.686160D+00
MO Center= -4.3D-02, -4.8D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.640341 1 C s 126 -4.633038 5 H s
80 -3.859666 3 Cl s 64 3.592064 3 Cl s
53 -3.511608 2 C dxx 6 3.477086 1 C s
101 3.490441 4 C s 54 3.464311 2 C dxy
123 -3.397243 4 C dyz 39 2.683823 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758281D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.081373 3 Cl s 39 -6.406566 2 C s
80 -5.565169 3 Cl s 95 -4.639100 3 Cl dzz
90 -4.600235 3 Cl dxx 93 -4.620729 3 Cl dyy
35 3.156385 2 C s 53 2.852670 2 C dxx
109 2.770592 4 C s 58 2.537393 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243387D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.265250 4 C s 43 -1.777832 2 C s
14 -1.425928 1 C s 75 1.428336 3 Cl py
74 -1.399893 3 Cl px 72 -1.267342 3 Cl py
71 1.252413 3 Cl px 78 -0.927074 3 Cl py
77 0.856566 3 Cl px 76 -0.739493 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258266D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.505438 2 C s 39 -2.589180 2 C s
76 1.512755 3 Cl pz 14 -1.421830 1 C s
74 -1.423725 3 Cl px 73 -1.351841 3 Cl pz
71 1.256858 3 Cl px 80 -1.166839 3 Cl s
10 1.001179 1 C s 109 -1.001974 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329801D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.733754 2 C s 39 3.162490 2 C s
14 -2.159680 1 C s 105 -2.114456 4 C s
10 -1.983254 1 C s 109 -1.668502 4 C s
85 1.175698 3 Cl dxy 6 0.861140 1 C s
46 0.825684 2 C pz 91 -0.750813 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.351095D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.136222 2 C s 105 -2.139292 4 C s
10 1.857048 1 C s 109 -1.673562 4 C s
14 1.322110 1 C s 80 -1.092429 3 Cl s
40 1.019650 2 C px 107 -0.958283 4 C py
46 0.935354 2 C pz 86 -0.834988 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362561D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.788092 3 Cl s 109 -1.642411 4 C s
75 1.526611 3 Cl py 42 1.495935 2 C pz
39 1.439370 2 C s 76 1.266469 3 Cl pz
45 -1.147331 2 C py 72 -1.134485 3 Cl py
73 -0.928664 3 Cl pz 46 -0.768625 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423634D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.750282 2 C s 40 -1.489925 2 C px
101 1.197047 4 C s 10 -1.152291 1 C s
126 -1.116025 5 H s 86 1.103351 3 Cl dxz
136 -1.062301 6 H s 156 1.032906 8 H s
43 0.980771 2 C s 109 -0.929589 4 C s
Vector 123 Occ=0.000000D+00 E= 2.460401D+00
MO Center= 4.0D-01, 7.3D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.899601 1 C s 43 -2.893648 2 C s
39 2.822773 2 C s 109 1.459999 4 C s
41 -1.220083 2 C py 46 1.206136 2 C pz
105 -1.072672 4 C s 177 1.020907 10 H s
42 0.958301 2 C pz 178 0.948295 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575364D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.343075 2 C s 109 -3.398537 4 C s
146 -2.658179 7 H s 156 2.302372 8 H s
176 2.306501 10 H s 13 -1.802484 1 C pz
42 1.775652 2 C pz 14 -1.670142 1 C s
39 -1.530403 2 C s 64 -1.349740 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596766D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.413722 3 Cl s 39 -3.915485 2 C s
43 -3.443326 2 C s 90 -1.752310 3 Cl dxx
63 -1.704277 3 Cl s 94 1.518875 3 Cl dyz
41 -1.351007 2 C py 88 -1.268476 3 Cl dyz
14 1.141160 1 C s 93 -1.122251 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660414D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.127147 9 H s 14 2.628006 1 C s
109 -2.617540 4 C s 136 -2.507824 6 H s
64 -2.427925 3 Cl s 44 1.354145 2 C px
45 -1.189123 2 C py 13 1.147155 1 C pz
41 1.071111 2 C py 165 -1.021931 9 H s
Vector 127 Occ=0.000000D+00 E= 2.675953D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.504986 4 C s 126 3.043287 5 H s
64 2.469112 3 Cl s 136 1.691223 6 H s
80 -1.377512 3 Cl s 101 -1.221795 4 C s
128 -1.141524 5 H s 166 -1.135743 9 H s
108 -1.041543 4 C pz 45 1.008149 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707475D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.411508 1 C s 126 1.982912 5 H s
101 -1.236701 4 C s 146 -1.229732 7 H s
176 -1.204961 10 H s 39 -1.185476 2 C s
104 -1.116219 4 C pz 14 -1.042980 1 C s
156 -1.036199 8 H s 119 -0.912795 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.772099D+00
MO Center= 4.5D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.466212 2 C s 136 2.720449 6 H s
146 -2.513320 7 H s 126 -2.263184 5 H s
176 2.131556 10 H s 106 -2.010365 4 C px
14 -1.935138 1 C s 12 1.814890 1 C py
110 1.664687 4 C px 166 1.535607 9 H s
Vector 130 Occ=0.000000D+00 E= 2.840950D+00
MO Center= -2.4D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.191550 10 H s 14 3.995481 1 C s
43 -3.163762 2 C s 42 2.118501 2 C pz
146 1.882325 7 H s 40 -1.745209 2 C px
44 1.628456 2 C px 166 1.593658 9 H s
41 -1.500937 2 C py 46 -1.489874 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861403D+00
MO Center= -3.4D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.592259 2 C s 14 4.548942 1 C s
136 3.222834 6 H s 156 2.889472 8 H s
176 -2.762441 10 H s 166 2.533179 9 H s
101 -2.505510 4 C s 126 2.127417 5 H s
35 1.751855 2 C s 109 1.683274 4 C s
Vector 132 Occ=0.000000D+00 E= 2.937083D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.806324 8 H s 10 -2.441505 1 C s
126 -2.027433 5 H s 43 -1.732164 2 C s
166 1.642769 9 H s 105 1.413932 4 C s
14 1.367948 1 C s 123 -1.055898 4 C dyz
6 -0.976041 1 C s 164 -0.894780 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021151D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.731452 7 H s 43 2.485875 2 C s
109 -1.981182 4 C s 136 -1.875537 6 H s
105 1.443881 4 C s 12 1.330199 1 C py
10 1.027128 1 C s 126 -0.906968 5 H s
25 -0.808107 1 C dxy 16 -0.752478 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082424D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.455400 2 C s 166 -2.029348 9 H s
28 1.305216 1 C dyz 156 1.230912 8 H s
13 -1.189602 1 C pz 176 1.183052 10 H s
26 0.999410 1 C dxz 42 0.966484 2 C pz
80 -0.886981 3 Cl s 22 -0.838945 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135731D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696777 2 C s 109 -1.424665 4 C s
14 -1.195933 1 C s 39 -1.201144 2 C s
156 1.121044 8 H s 146 -0.961252 7 H s
26 0.857435 1 C dxz 41 0.813098 2 C py
20 -0.746751 1 C dxz 27 0.669984 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180557D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.272378 2 C s 105 -2.248033 4 C s
126 2.170667 5 H s 123 1.480630 4 C dyz
156 1.216078 8 H s 121 1.079510 4 C dxz
117 -1.068475 4 C dyz 166 1.073640 9 H s
6 -1.056575 1 C s 146 0.950297 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214253D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.371969 1 C s 39 -2.789168 2 C s
176 -1.737259 10 H s 35 1.683869 2 C s
42 -1.589859 2 C pz 53 1.499186 2 C dxx
40 1.257971 2 C px 166 -1.101744 9 H s
123 1.086261 4 C dyz 64 1.049064 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.229936D+00
MO Center= 9.9D-02, -6.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.880136 2 C s 109 -2.323487 4 C s
39 -2.162796 2 C s 35 1.809426 2 C s
156 1.632250 8 H s 64 1.602540 3 Cl s
40 -1.585990 2 C px 41 -1.551158 2 C py
10 -1.457327 1 C s 57 -1.439855 2 C dyz
Vector 139 Occ=0.000000D+00 E= 3.295607D+00
MO Center= 5.2D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.948091 4 C s 10 -3.379005 1 C s
109 -1.547226 4 C s 137 1.272956 6 H s
39 -1.254736 2 C s 11 -1.120997 1 C px
41 1.123743 2 C py 107 1.103821 4 C py
106 -1.096737 4 C px 42 -1.085546 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314836D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.688567 1 C s 39 -3.131963 2 C s
126 -2.658821 5 H s 11 2.573203 1 C px
43 -2.382446 2 C s 40 2.255183 2 C px
6 -1.965774 1 C s 101 1.893256 4 C s
109 1.891119 4 C s 27 -1.706071 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.353435D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.218612 8 H s 39 -1.066732 2 C s
35 0.950815 2 C s 13 -0.891033 1 C pz
6 -0.886259 1 C s 146 0.794309 7 H s
104 0.785069 4 C pz 56 0.770986 2 C dyy
117 0.772397 4 C dyz 53 0.763286 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.399801D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.936224 2 C s 109 -2.515232 4 C s
176 -2.205331 10 H s 42 -2.083215 2 C pz
136 -1.784619 6 H s 41 1.722489 2 C py
10 -1.683617 1 C s 35 1.493586 2 C s
11 -1.477339 1 C px 102 1.354616 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407321D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.320799 2 C s 10 -2.709323 1 C s
40 -2.546190 2 C px 105 -2.140803 4 C s
11 -2.121197 1 C px 101 1.758146 4 C s
126 -1.634321 5 H s 24 -1.452905 1 C dxx
14 1.423286 1 C s 53 1.337952 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429437D+00
MO Center= -9.0D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.653357 2 C s 10 2.552604 1 C s
156 2.533681 8 H s 9 -2.216475 1 C pz
39 -2.057170 2 C s 11 1.796388 1 C px
40 1.685295 2 C px 57 1.673393 2 C dyz
13 -1.481888 1 C pz 166 -1.381931 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450369D+00
MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.108410 2 C py 109 -1.873438 4 C s
12 -1.544976 1 C py 26 -1.493320 1 C dxz
25 -1.363656 1 C dxy 105 1.337787 4 C s
43 1.299824 2 C s 146 1.135835 7 H s
136 -1.120915 6 H s 45 -1.052508 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473374D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.254145 2 C s 109 3.634926 4 C s
43 -3.323796 2 C s 105 -2.997212 4 C s
176 2.847853 10 H s 42 2.445017 2 C pz
41 -2.190526 2 C py 58 -1.780808 2 C dzz
106 1.648541 4 C px 38 1.620922 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539279D+00
MO Center= -2.9D-01, -4.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.444183 2 C dxy 105 2.134544 4 C s
25 1.965029 1 C dxy 39 -1.925636 2 C s
146 1.887189 7 H s 107 1.801201 4 C py
43 -1.438871 2 C s 55 -1.432868 2 C dxz
14 1.207306 1 C s 40 -1.192853 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550287D+00
MO Center= -3.1D-01, -3.6D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.881720 2 C s 156 -2.935363 8 H s
14 -2.844045 1 C s 6 2.697999 1 C s
176 -2.652450 10 H s 40 2.335361 2 C px
29 2.088887 1 C dzz 105 -2.071643 4 C s
166 -2.065208 9 H s 56 1.937570 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565666D+00
MO Center= -7.4D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151780 2 C s 166 2.719769 9 H s
57 2.447505 2 C dyz 176 2.444728 10 H s
28 -2.407663 1 C dyz 39 2.344679 2 C s
105 -2.271337 4 C s 9 2.242412 1 C pz
13 2.074108 1 C pz 126 -1.972453 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584629D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.846457 7 H s 166 -2.564520 9 H s
8 -2.320659 1 C py 55 2.098998 2 C dxz
28 1.916998 1 C dyz 12 -1.664955 1 C py
126 -1.594140 5 H s 25 1.391577 1 C dxy
26 1.210178 1 C dxz 49 -1.126471 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611334D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.845706 2 C s 14 -3.424668 1 C s
136 -2.690782 6 H s 109 -2.663255 4 C s
101 2.549887 4 C s 119 2.306354 4 C dxx
176 -2.275755 10 H s 58 1.940839 2 C dzz
54 1.818455 2 C dxy 126 -1.734306 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687089D+00
MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.271429 2 C dxy 120 2.118516 4 C dxy
136 1.973795 6 H s 102 -1.923935 4 C px
123 -1.830293 4 C dyz 146 -1.835824 7 H s
126 -1.734798 5 H s 119 -1.441094 4 C dxx
122 1.111641 4 C dyy 176 -1.082259 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738343D+00
MO Center= -1.3D+00, -6.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.782624 2 C s 136 1.568748 6 H s
102 -1.409422 4 C px 120 1.189342 4 C dxy
109 1.165669 4 C s 123 -1.096373 4 C dyz
119 -0.981538 4 C dxx 146 -0.878779 7 H s
126 -0.800999 5 H s 105 -0.793768 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847480D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749024 2 C s 39 0.832502 2 C s
25 -0.812956 1 C dxy 176 -0.753339 10 H s
109 -0.701524 4 C s 136 0.628744 6 H s
129 0.572479 5 H px 102 -0.569037 4 C px
119 -0.558129 4 C dxx 132 -0.533893 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873590D+00
MO Center= -1.6D-01, -1.0D+00, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.934985 1 C s 109 -1.298784 4 C s
43 -1.244360 2 C s 105 1.173738 4 C s
11 -1.069401 1 C px 57 0.995034 2 C dyz
157 -0.978144 8 H s 15 0.901097 1 C px
136 -0.879032 6 H s 40 -0.846741 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885829D+00
MO Center= -2.9D-02, -1.5D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.065821 2 C s 109 -1.299797 4 C s
80 -1.267388 3 Cl s 46 1.223042 2 C pz
39 -0.955952 2 C s 110 0.915639 4 C px
11 -0.877118 1 C px 44 -0.846553 2 C px
136 -0.792410 6 H s 121 -0.782883 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888380D+00
MO Center= 9.6D-01, -1.8D+00, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.798180 2 C s 39 1.722799 2 C s
10 -1.037663 1 C s 141 0.935002 6 H pz
109 -0.872516 4 C s 64 -0.823988 3 Cl s
144 -0.823290 6 H pz 80 -0.786563 3 Cl s
108 0.721901 4 C pz 127 -0.643046 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940517D+00
MO Center= -1.1D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.065350 6 H s 42 1.001122 2 C pz
109 -0.994119 4 C s 46 0.860868 2 C pz
64 -0.832674 3 Cl s 176 0.819749 10 H s
39 0.814298 2 C s 40 -0.804015 2 C px
177 0.806260 10 H s 119 -0.795957 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961069D+00
MO Center= -9.2D-01, -5.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.202699 1 C s 43 -1.820603 2 C s
11 -1.112649 1 C px 39 -1.117480 2 C s
126 -1.063912 5 H s 105 0.943722 4 C s
44 0.924323 2 C px 64 0.921736 3 Cl s
6 0.913423 1 C s 55 0.903892 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003699D+00
MO Center= -3.6D-01, 6.3D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.876632 2 C s 41 1.258579 2 C py
40 1.248441 2 C px 14 -1.217556 1 C s
166 0.826715 9 H s 10 0.713652 1 C s
64 -0.699061 3 Cl s 119 0.661129 4 C dxx
120 -0.650939 4 C dxy 136 -0.650917 6 H s
Vector 161 Occ=0.000000D+00 E= 4.013872D+00
MO Center= -5.1D-01, -8.2D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.539535 2 C s 105 -1.723788 4 C s
43 -1.566913 2 C s 14 1.249656 1 C s
107 -1.021579 4 C py 13 0.858298 1 C pz
101 0.860854 4 C s 35 -0.831818 2 C s
109 0.775416 4 C s 122 0.683350 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044667D+00
MO Center= -1.1D+00, -4.0D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.013151 4 C s 39 -1.561689 2 C s
42 -1.012715 2 C pz 12 0.950958 1 C py
107 0.907349 4 C py 106 -0.815778 4 C px
28 0.790727 1 C dyz 54 -0.743059 2 C dxy
101 -0.729562 4 C s 160 0.669228 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052690D+00
MO Center= -5.0D-01, -6.9D-02, -9.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.013299 4 C s 41 1.785381 2 C py
10 -1.493559 1 C s 40 -1.188139 2 C px
43 -1.020338 2 C s 182 0.828718 10 H px
107 0.775603 4 C py 13 -0.743893 1 C pz
179 -0.744978 10 H px 39 -0.695323 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086620D+00
MO Center= -5.3D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075563 2 C s 105 -2.468871 4 C s
10 -1.549104 1 C s 107 -1.493960 4 C py
12 1.117476 1 C py 106 1.079521 4 C px
35 -0.919883 2 C s 41 -0.905381 2 C py
101 0.729735 4 C s 119 0.703644 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.175927D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.986123 2 C s 105 -2.787151 4 C s
126 1.535969 5 H s 10 -1.505375 1 C s
121 1.439894 4 C dxz 11 -1.416559 1 C px
136 1.319929 6 H s 103 1.175162 4 C py
55 -1.003149 2 C dxz 57 -0.956777 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204142D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.287605 2 C s 64 -2.360287 3 Cl s
109 -2.184846 4 C s 136 1.928879 6 H s
39 1.818558 2 C s 10 1.714115 1 C s
14 1.425125 1 C s 119 -1.405607 4 C dxx
105 -1.333508 4 C s 146 -1.135014 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485832D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.669221 2 C s 109 -2.457305 4 C s
80 -2.076688 3 Cl s 14 2.034874 1 C s
64 -1.439397 3 Cl s 177 -1.334830 10 H s
126 -1.193317 5 H s 136 -1.141487 6 H s
6 1.009074 1 C s 105 0.955784 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502678D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.198678 3 Cl s 63 6.664775 3 Cl s
90 -4.324509 3 Cl dxx 93 -4.287804 3 Cl dyy
95 -4.263917 3 Cl dzz 62 -3.702605 3 Cl s
80 -3.486361 3 Cl s 109 3.247351 4 C s
84 -3.154514 3 Cl dxx 87 -3.150387 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747953D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.180120 2 C s 36 -1.502862 2 C px
7 -1.262369 1 C px 64 1.202529 3 Cl s
80 -1.175848 3 Cl s 40 -1.070714 2 C px
103 1.005737 4 C py 6 -0.942370 1 C s
14 -0.903598 1 C s 24 -0.906667 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885368D+00
MO Center= 2.6D-01, -1.3D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.644269 2 C s 14 -1.621877 1 C s
109 -1.223847 4 C s 103 -1.023168 4 C py
127 0.989031 5 H s 37 -0.859686 2 C py
114 0.846980 4 C dxy 80 -0.810490 3 Cl s
104 0.798034 4 C pz 110 0.772403 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917168D+00
MO Center= 5.1D-01, -9.0D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.351507 2 C s 14 -1.197688 1 C s
177 -1.081352 10 H s 110 -1.042841 4 C px
137 1.015926 6 H s 102 0.997587 4 C px
46 -0.973752 2 C pz 37 -0.904821 2 C py
178 -0.886732 10 H s 56 0.855009 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968444D+00
MO Center= -1.6D+00, -5.2D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.403157 4 C s 166 -1.152434 9 H s
22 1.130719 1 C dyz 9 -1.117270 1 C pz
64 1.102983 3 Cl s 126 0.971812 5 H s
8 -0.920020 1 C py 55 -0.853362 2 C dxz
176 -0.806975 10 H s 80 -0.720623 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988404D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.523905 2 C s 109 -2.139935 4 C s
8 1.167813 1 C py 54 1.079489 2 C dxy
146 -1.080343 7 H s 9 -0.943048 1 C pz
150 0.827558 7 H py 39 -0.800901 2 C s
55 -0.785713 2 C dxz 156 0.750356 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594463D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820525 4 C s 39 5.671866 2 C s
105 4.203997 4 C s 43 -3.840351 2 C s
35 3.255516 2 C s 113 -2.610712 4 C dxx
116 -2.619678 4 C dyy 118 -2.610189 4 C dzz
14 1.945395 1 C s 50 -1.890182 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693045D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.243076 1 C s 6 6.118808 1 C s
39 3.408669 2 C s 18 -2.942938 1 C dxx
21 -2.936003 1 C dyy 23 -2.940870 1 C dzz
43 -2.419011 2 C s 27 -2.351228 1 C dyy
24 -2.294915 1 C dxx 29 -2.266805 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736408D+00
MO Center= -7.0D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.490697 2 C s 105 -4.893437 4 C s
10 -4.123395 1 C s 35 4.134037 2 C s
101 -3.335937 4 C s 52 -2.339261 2 C dzz
50 -2.312024 2 C dyy 47 -2.288573 2 C dxx
58 -2.293755 2 C dzz 6 -2.184197 1 C s
Vector 177 Occ=0.000000D+00 E= 1.418019D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062109 3 Cl s 63 4.921836 3 Cl s
61 -3.140455 3 Cl s 84 -2.625840 3 Cl dxx
87 -2.628371 3 Cl dyy 89 -2.628064 3 Cl dzz
90 -2.041639 3 Cl dxx 93 -2.028190 3 Cl dyy
95 -2.029447 3 Cl dzz 109 1.531912 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582264D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.620781 3 Cl pz 67 2.599470 3 Cl pz
69 -2.247777 3 Cl py 66 -2.229376 3 Cl py
73 -1.868005 3 Cl pz 43 1.703338 2 C s
72 1.600277 3 Cl py 109 -1.084778 4 C s
76 1.016077 3 Cl pz 75 -0.871738 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584395D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235705 3 Cl px 65 3.209862 3 Cl px
71 -2.307754 3 Cl px 74 1.259549 3 Cl px
69 -1.021902 3 Cl py 66 -1.013859 3 Cl py
72 0.730263 3 Cl py 70 -0.668747 3 Cl pz
67 -0.663507 3 Cl pz 77 -0.600422 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682242D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488226 3 Cl py 69 2.485335 3 Cl py
67 2.214330 3 Cl pz 70 2.211603 3 Cl pz
39 1.963971 2 C s 72 -1.919090 3 Cl py
73 -1.709876 3 Cl pz 43 -1.368357 2 C s
75 1.348808 3 Cl py 65 1.241935 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444180D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.051274 4 C s 101 5.621867 4 C s
39 5.287680 2 C s 97 -3.993228 4 C s
43 -3.842308 2 C s 116 -2.440053 4 C dyy
118 -2.432249 4 C dzz 113 -2.408660 4 C dxx
14 2.374733 1 C s 96 2.259547 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482740D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.642899 1 C s 6 5.473644 1 C s
2 -4.171111 1 C s 39 3.393504 2 C s
105 -3.138691 4 C s 24 -2.589176 1 C dxx
18 -2.561662 1 C dxx 21 -2.535741 1 C dyy
23 -2.546701 1 C dzz 27 -2.528614 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523866D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.496453 2 C s 10 -5.212197 1 C s
105 -4.865389 4 C s 35 4.094409 2 C s
43 -4.012913 2 C s 31 -3.926719 2 C s
58 -3.049007 2 C dzz 53 -2.925802 2 C dxx
56 -2.911008 2 C dyy 109 2.896293 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767051 3 Cl s
59 -1.555155 3 Cl s 64 1.134123 3 Cl s
63 1.098654 3 Cl s 62 0.780893 3 Cl s
84 -0.620474 3 Cl dxx 87 -0.621000 3 Cl dyy
89 -0.620877 3 Cl dzz 90 -0.452846 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006711D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959598D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451132 2 C s
39 0.093501 2 C s 43 -0.037665 2 C s
35 0.026498 2 C s 53 -0.026319 2 C dxx
56 -0.025730 2 C dyy 58 -0.025322 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.906973D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451530 4 C s
105 0.061264 4 C s 101 0.035480 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894575D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451073 1 C s
10 0.070536 1 C s 6 0.035355 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163489D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612591 3 Cl s 61 0.499432 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988979D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.836705 3 Cl py 67 0.829205 3 Cl pz
65 0.360277 3 Cl px 69 0.225739 3 Cl py
70 0.223710 3 Cl pz 68 0.097199 3 Cl px
72 0.037066 3 Cl py 73 0.036743 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979305D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.852408 3 Cl py 65 -0.691480 3 Cl px
67 -0.559658 3 Cl pz 69 0.229902 3 Cl py
68 -0.186496 3 Cl px 70 -0.150941 3 Cl pz
72 0.037504 3 Cl py 71 -0.030416 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979023D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953928 3 Cl px 67 -0.718973 3 Cl pz
66 0.301784 3 Cl py 68 0.257279 3 Cl px
70 -0.193909 3 Cl pz 69 0.081393 3 Cl py
71 0.041943 3 Cl px 73 -0.031622 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.740994D-01
MO Center= 7.1D-02, 9.9D-02, -7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438279 3 Cl s 35 0.330027 2 C s
62 -0.243655 3 Cl s 6 0.164796 1 C s
64 0.155684 3 Cl s 101 0.145295 4 C s
61 -0.135927 3 Cl s 31 -0.111768 2 C s
30 -0.075778 2 C s 105 0.073777 4 C s
Vector 10 Occ=1.000000D+00 E=-6.849921D-01
MO Center= -9.6D-02, 2.3D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547494 3 Cl s 62 -0.301913 3 Cl s
6 -0.244777 1 C s 64 0.223370 3 Cl s
35 -0.178009 2 C s 61 -0.167211 3 Cl s
101 -0.139059 4 C s 43 0.106981 2 C s
2 0.088349 1 C s 60 0.081422 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238548D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324408 4 C s 6 0.310321 1 C s
105 -0.131609 4 C s 97 0.116784 4 C s
10 0.113301 1 C s 2 -0.110764 1 C s
36 -0.103008 2 C px 63 0.102526 3 Cl s
35 -0.099266 2 C s 136 -0.081970 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242436D-01
MO Center= 9.9D-03, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314776 2 C s 101 -0.233317 4 C s
63 -0.146464 3 Cl s 6 -0.141200 1 C s
176 0.130922 10 H s 126 -0.123117 5 H s
175 0.107070 10 H s 64 -0.103753 3 Cl s
31 -0.096309 2 C s 105 -0.096729 4 C s
Vector 13 Occ=1.000000D+00 E=-4.361656D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181833 6 H s 102 0.163324 4 C px
38 -0.151844 2 C pz 98 0.122900 4 C px
135 0.114333 6 H s 176 0.114316 10 H s
9 -0.105584 1 C pz 146 0.103941 7 H s
34 -0.103370 2 C pz 35 -0.098721 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037219D-01
MO Center= -6.7D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180666 1 C py 37 0.167557 2 C py
166 -0.167441 9 H s 64 -0.134984 3 Cl s
76 -0.133761 3 Cl pz 4 0.127410 1 C py
165 -0.115233 9 H s 74 -0.113409 3 Cl px
75 -0.113106 3 Cl py 63 -0.112470 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912533D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183249 5 H s 36 0.167921 2 C px
103 0.161485 4 C py 156 0.151002 8 H s
7 -0.145787 1 C px 9 0.121348 1 C pz
125 -0.119105 5 H s 99 0.116972 4 C py
75 -0.114035 3 Cl py 32 0.110781 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438434D-01
MO Center= -2.6D-01, -6.4D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176014 2 C px 136 0.168487 6 H s
7 0.167206 1 C px 102 0.148046 4 C px
75 0.127401 3 Cl py 9 0.121241 1 C pz
126 -0.118057 5 H s 32 -0.116593 2 C px
40 -0.115713 2 C px 146 -0.114617 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369187D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169985 1 C py 156 -0.157077 8 H s
76 0.152130 3 Cl pz 146 0.152397 7 H s
37 -0.150549 2 C py 43 -0.135418 2 C s
4 0.122278 1 C py 12 0.121955 1 C py
176 -0.122175 10 H s 103 0.118419 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262915D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.231702 3 Cl py 166 -0.160425 9 H s
66 -0.148896 3 Cl py 76 0.149143 3 Cl pz
38 -0.141506 2 C pz 9 0.138839 1 C pz
78 0.117701 3 Cl py 8 0.115639 1 C py
42 -0.115336 2 C pz 72 0.110216 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578526D-01
MO Center= 4.8D-01, 8.3D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.355328 3 Cl px 75 -0.313462 3 Cl py
76 0.261737 3 Cl pz 77 0.235169 3 Cl px
65 -0.219991 3 Cl px 78 -0.214084 3 Cl py
66 0.194245 3 Cl py 79 0.170163 3 Cl pz
71 0.164294 3 Cl px 67 -0.162370 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532656D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.396221 3 Cl px 76 -0.335175 3 Cl pz
77 0.264908 3 Cl px 65 -0.245303 3 Cl px
79 -0.225480 3 Cl pz 67 0.207349 3 Cl pz
71 0.183466 3 Cl px 75 0.163142 3 Cl py
73 -0.155037 3 Cl pz 176 -0.115186 10 H s
Vector 21 Occ=0.000000D+00 E=-1.349189D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.451539 2 C s 80 -0.381430 3 Cl s
108 0.279770 4 C pz 75 0.264044 3 Cl py
104 0.255332 4 C pz 78 0.222328 3 Cl py
46 0.190963 2 C pz 107 0.183177 4 C py
100 0.174543 4 C pz 66 -0.158913 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.266282D-02
MO Center= 2.2D-01, 9.4D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.883779 2 C s 80 -1.236393 3 Cl s
178 -0.895088 10 H s 14 0.804798 1 C s
45 0.731727 2 C py 39 0.507083 2 C s
158 -0.507430 8 H s 44 0.440912 2 C px
148 -0.414504 7 H s 83 0.393032 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.575819D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.588923 1 C s 43 -1.816741 2 C s
109 1.510954 4 C s 168 -1.198828 9 H s
178 -0.824975 10 H s 46 -0.813577 2 C pz
80 0.694701 3 Cl s 128 -0.666704 5 H s
148 -0.664034 7 H s 44 0.573210 2 C px
Vector 24 Occ=0.000000D+00 E= 4.252098D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.735771 1 C s 43 -2.613190 2 C s
178 2.360568 10 H s 158 -1.429090 8 H s
128 -1.322868 5 H s 46 0.878095 2 C pz
138 0.726178 6 H s 177 0.544474 10 H s
45 -0.526955 2 C py 110 -0.467261 4 C px
Vector 25 Occ=0.000000D+00 E= 7.741430D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.583149 1 C s 109 -2.548337 4 C s
138 2.014932 6 H s 128 1.396697 5 H s
148 -1.226746 7 H s 43 -0.721853 2 C s
168 -0.630636 9 H s 110 -0.567943 4 C px
178 -0.528341 10 H s 158 -0.521893 8 H s
Vector 26 Occ=0.000000D+00 E= 2.757640D-02
MO Center= -1.4D+00, 5.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.974017 9 H s 148 -2.506292 7 H s
16 1.081271 1 C py 128 0.983726 5 H s
138 -0.966043 6 H s 44 -0.945158 2 C px
158 -0.891797 8 H s 43 -0.782968 2 C s
14 -0.596124 1 C s 17 0.521218 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.495333D-02
MO Center= -1.2D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.289611 2 C s 14 -4.676235 1 C s
109 -3.918732 4 C s 138 3.509724 6 H s
178 -2.909260 10 H s 128 -2.384763 5 H s
46 -1.539491 2 C pz 112 1.537159 4 C pz
15 -1.492287 1 C px 168 1.434301 9 H s
Vector 28 Occ=0.000000D+00 E= 4.371611D-02
MO Center= -9.3D-01, -8.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.913713 2 C s 128 3.842727 5 H s
158 -3.472340 8 H s 109 -3.443543 4 C s
148 3.319531 7 H s 138 -3.045078 6 H s
110 2.725450 4 C px 16 -1.745624 1 C py
44 -1.521994 2 C px 46 1.095147 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.580528D-02
MO Center= 1.5D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.065712 2 C s 109 -6.975316 4 C s
14 -5.931122 1 C s 168 -3.721102 9 H s
178 3.113543 10 H s 46 2.567533 2 C pz
158 2.405984 8 H s 17 -2.297385 1 C pz
15 -2.241464 1 C px 44 -2.098615 2 C px
Vector 30 Occ=0.000000D+00 E= 6.978709D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.681627 2 C s 109 -8.014224 4 C s
14 -6.703231 1 C s 45 -4.301611 2 C py
158 2.352638 8 H s 16 2.295906 1 C py
111 -2.246285 4 C py 178 2.069185 10 H s
44 -1.881220 2 C px 110 1.755065 4 C px
Vector 31 Occ=0.000000D+00 E= 7.327240D-02
MO Center= -3.8D-01, 2.3D-02, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.797064 2 C s 14 -8.649208 1 C s
44 -4.501205 2 C px 15 -3.570940 1 C px
80 -2.926672 3 Cl s 178 2.445779 10 H s
46 2.417798 2 C pz 128 2.059709 5 H s
110 1.723717 4 C px 138 -1.403435 6 H s
Vector 32 Occ=0.000000D+00 E= 8.462801D-02
MO Center= -2.4D-01, 1.3D-02, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.398533 2 C s 109 -9.420722 4 C s
14 -5.421073 1 C s 45 -3.891769 2 C py
111 -2.547165 4 C py 138 -2.486396 6 H s
178 2.205701 10 H s 110 2.147592 4 C px
168 2.099154 9 H s 46 1.960836 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.169607D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.373848 4 C s 14 4.097778 1 C s
44 3.109562 2 C px 45 -2.257440 2 C py
128 2.200768 5 H s 43 -1.627406 2 C s
105 -1.368650 4 C s 158 -1.138730 8 H s
111 0.990036 4 C py 148 0.939245 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063134D-01
MO Center= -5.2D-02, 1.4D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.368405 4 C s 46 -5.955836 2 C pz
43 -3.960137 2 C s 45 3.792036 2 C py
80 3.285479 3 Cl s 178 -3.203769 10 H s
17 2.770801 1 C pz 158 -2.518945 8 H s
15 -1.998351 1 C px 138 -1.763465 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093518D-01
MO Center= -7.0D-01, -1.8D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.512264 1 C s 109 -6.957017 4 C s
43 -6.239409 2 C s 45 -5.705552 2 C py
44 4.424918 2 C px 80 3.592934 3 Cl s
15 3.033371 1 C px 111 -2.741155 4 C py
148 -2.188311 7 H s 112 2.019469 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127317D-01
MO Center= 4.3D-02, -5.0D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.354055 2 C s 109 -15.798210 4 C s
44 7.557054 2 C px 14 6.639928 1 C s
80 -5.642270 3 Cl s 111 -4.906435 4 C py
46 4.241554 2 C pz 158 2.575935 8 H s
17 -2.315974 1 C pz 15 2.255202 1 C px
Vector 37 Occ=0.000000D+00 E= 1.157228D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.966021 2 C s 80 -6.014841 3 Cl s
46 3.645601 2 C pz 15 -2.547400 1 C px
128 2.425601 5 H s 105 -2.388238 4 C s
109 -2.317929 4 C s 168 -2.267932 9 H s
82 2.238385 3 Cl py 14 -2.209785 1 C s
Vector 38 Occ=0.000000D+00 E= 1.204537D-01
MO Center= 5.3D-01, -4.4D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.830108 4 C s 43 9.563291 2 C s
44 4.491573 2 C px 111 -3.855102 4 C py
178 -2.556026 10 H s 158 2.317263 8 H s
16 2.296474 1 C py 80 -2.296148 3 Cl s
46 2.045017 2 C pz 138 1.929611 6 H s
Vector 39 Occ=0.000000D+00 E= 1.264797D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.064819 1 C s 43 -6.462598 2 C s
44 4.045486 2 C px 128 -4.021335 5 H s
178 3.960993 10 H s 158 -3.208368 8 H s
110 -2.564436 4 C px 111 -2.367500 4 C py
148 -2.141740 7 H s 46 2.059478 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310895D-01
MO Center= 2.9D-01, -1.5D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.765938 5 H s 138 4.770776 6 H s
15 -3.998496 1 C px 111 3.901876 4 C py
148 -3.565277 7 H s 44 -3.508761 2 C px
14 -3.369481 1 C s 110 -2.946225 4 C px
158 -2.952125 8 H s 16 2.184594 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413574D-01
MO Center= 6.6D-01, -9.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.507331 4 C s 43 -8.611191 2 C s
14 -7.740723 1 C s 44 -7.759496 2 C px
138 -6.105557 6 H s 178 6.104902 10 H s
46 5.493221 2 C pz 112 -4.708359 4 C pz
128 4.561949 5 H s 111 3.786120 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437795D-01
MO Center= -7.9D-01, -7.5D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.392754 1 C s 43 -28.443948 2 C s
15 7.977215 1 C px 44 6.669836 2 C px
138 -4.637146 6 H s 128 4.471503 5 H s
110 3.871112 4 C px 105 2.654141 4 C s
109 -1.702076 4 C s 158 -1.637805 8 H s
Vector 43 Occ=0.000000D+00 E= 1.491756D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.348305 4 C s 43 -10.590199 2 C s
168 6.477959 9 H s 110 -6.372591 4 C px
148 -6.198087 7 H s 46 -5.856192 2 C pz
16 5.206889 1 C py 138 4.963092 6 H s
128 -4.669414 5 H s 178 -3.457740 10 H s
Vector 44 Occ=0.000000D+00 E= 1.555362D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.866938 2 C s 109 -17.646318 4 C s
14 -13.139375 1 C s 158 -7.266917 8 H s
80 -6.694528 3 Cl s 17 5.222134 1 C pz
168 5.231182 9 H s 148 3.958793 7 H s
110 3.815139 4 C px 44 -3.608518 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662056D-01
MO Center= -5.3D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.520467 2 C s 109 -17.199545 4 C s
14 -7.757394 1 C s 45 -5.771478 2 C py
46 5.299522 2 C pz 178 4.388936 10 H s
111 -4.156866 4 C py 80 -2.508712 3 Cl s
128 -2.270659 5 H s 158 2.129920 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840862D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.197890 2 C s 14 18.482177 1 C s
44 9.944612 2 C px 80 6.289183 3 Cl s
45 -4.925394 2 C py 15 4.847251 1 C px
128 -3.415304 5 H s 110 -3.352760 4 C px
112 3.281787 4 C pz 109 -2.818247 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938563D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.155966 2 C s 109 -21.091339 4 C s
14 -17.457282 1 C s 110 8.180832 4 C px
46 6.581718 2 C pz 45 -5.819291 2 C py
44 -5.268580 2 C px 138 -5.013235 6 H s
15 -4.496820 1 C px 111 -4.241411 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197437D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.768228 4 C s 80 -17.321713 3 Cl s
45 9.872583 2 C py 43 -6.830199 2 C s
46 4.499994 2 C pz 111 4.252340 4 C py
82 3.896093 3 Cl py 168 3.678230 9 H s
83 3.603669 3 Cl pz 64 3.234473 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.396935D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.052192 2 C s 109 -12.547599 4 C s
44 7.760046 2 C px 80 -7.155347 3 Cl s
14 -6.719717 1 C s 111 -5.335034 4 C py
128 -4.757142 5 H s 112 4.363106 4 C pz
177 -3.651022 10 H s 110 -3.489670 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543220D-01
MO Center= -6.0D-01, -2.0D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.303771 2 C s 14 -21.910463 1 C s
109 -11.886423 4 C s 10 -7.751334 1 C s
39 7.118554 2 C s 178 -4.429721 10 H s
148 4.385818 7 H s 105 -3.494341 4 C s
147 3.361646 7 H s 157 2.878783 8 H s
Vector 51 Occ=0.000000D+00 E= 2.591456D-01
MO Center= 1.3D-01, -8.7D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.931962 4 C s 14 -10.990470 1 C s
110 -9.521257 4 C px 46 -7.585703 2 C pz
138 6.437577 6 H s 45 4.864685 2 C py
15 -4.558354 1 C px 178 -4.414393 10 H s
137 3.751183 6 H s 111 3.422871 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972402D-01
MO Center= -6.1D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.051774 2 C s 109 -19.123062 4 C s
80 -17.839759 3 Cl s 46 7.173701 2 C pz
14 5.407186 1 C s 157 -5.014848 8 H s
177 -4.928818 10 H s 111 -4.234947 4 C py
110 3.579757 4 C px 167 -3.481000 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565257D-01
MO Center= -3.9D-01, -6.9D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.573322 2 C s 10 -6.365405 1 C s
14 -5.141600 1 C s 105 3.945032 4 C s
44 -3.755120 2 C px 80 -3.671374 3 Cl s
109 -3.441184 4 C s 110 3.049128 4 C px
46 2.804996 2 C pz 6 2.253017 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658603D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.664203 2 C s 105 -6.284792 4 C s
80 -4.822046 3 Cl s 109 -4.027642 4 C s
46 3.335753 2 C pz 14 -2.235801 1 C s
82 2.239963 3 Cl py 101 2.210107 4 C s
45 -1.970985 2 C py 44 -1.870387 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883711D-01
MO Center= 1.7D-01, 7.2D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.057540 2 C s 46 4.250265 2 C pz
43 -4.012389 2 C s 14 3.941889 1 C s
178 3.728038 10 H s 64 -3.418478 3 Cl s
105 -2.987063 4 C s 110 2.723641 4 C px
138 -2.664196 6 H s 44 -2.640180 2 C px
Vector 56 Occ=0.000000D+00 E= 4.001939D-01
MO Center= -2.5D-01, -1.8D-01, -6.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.549738 2 C s 109 -14.141031 4 C s
110 4.903759 4 C px 128 3.842448 5 H s
46 3.069364 2 C pz 80 -3.024010 3 Cl s
158 -2.974177 8 H s 39 -2.940037 2 C s
17 2.872510 1 C pz 157 -2.875740 8 H s
Vector 57 Occ=0.000000D+00 E= 4.009220D-01
MO Center= -5.8D-01, -6.8D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.862592 4 C s 10 7.060903 1 C s
45 4.045979 2 C py 147 -3.547771 7 H s
43 -3.255145 2 C s 111 3.206878 4 C py
80 -3.073067 3 Cl s 128 2.971357 5 H s
137 -2.898063 6 H s 112 -2.785122 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177657D-01
MO Center= 3.6D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.645963 2 C s 14 9.570039 1 C s
109 6.881775 4 C s 39 5.473058 2 C s
10 -4.633891 1 C s 46 -3.552413 2 C pz
44 2.808249 2 C px 105 -2.617512 4 C s
178 -2.342143 10 H s 64 -2.015246 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.298880D-01
MO Center= -2.4D-01, 1.6D-01, -4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.719675 4 C s 14 -8.666754 1 C s
10 5.412911 1 C s 44 -4.737140 2 C px
43 -2.940408 2 C s 105 -2.811742 4 C s
45 2.350045 2 C py 15 -2.155996 1 C px
80 1.805223 3 Cl s 40 1.783691 2 C px
Vector 60 Occ=0.000000D+00 E= 4.410845D-01
MO Center= 6.5D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.842055 2 C s 105 -4.996514 4 C s
109 3.358112 4 C s 10 -2.212133 1 C s
46 -2.001902 2 C pz 35 -1.864521 2 C s
177 -1.864773 10 H s 178 -1.687479 10 H s
138 -1.491263 6 H s 101 1.374476 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460144D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.254098 2 C s 14 -12.776135 1 C s
109 -6.193045 4 C s 80 -4.172203 3 Cl s
44 -4.103013 2 C px 46 3.732098 2 C pz
105 -3.089866 4 C s 15 -2.780376 1 C px
39 -2.752969 2 C s 178 1.978972 10 H s
Vector 62 Occ=0.000000D+00 E= 4.579964D-01
MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.763998 2 C s 14 -4.980195 1 C s
80 -4.202607 3 Cl s 109 -4.118931 4 C s
10 -3.764944 1 C s 128 -2.316571 5 H s
111 -2.188839 4 C py 177 -2.157669 10 H s
178 -2.080050 10 H s 17 1.995957 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619249D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.069924 2 C s 46 -5.314424 2 C pz
109 5.023765 4 C s 14 -4.718484 1 C s
43 -4.272939 2 C s 45 3.339781 2 C py
178 -3.059839 10 H s 138 2.551152 6 H s
110 -2.467116 4 C px 64 2.316910 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900555D-01
MO Center= -8.1D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.413764 2 C s 80 -5.114623 3 Cl s
105 -4.198217 4 C s 46 3.997250 2 C pz
110 3.926776 4 C px 138 -3.708640 6 H s
16 -2.919528 1 C py 178 2.619695 10 H s
148 1.878409 7 H s 39 1.775932 2 C s
Vector 65 Occ=0.000000D+00 E= 4.992084D-01
MO Center= -4.6D-01, -9.9D-01, -7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.101406 1 C s 39 -10.917823 2 C s
6 -3.252467 1 C s 167 -2.971583 9 H s
35 2.900006 2 C s 177 2.644531 10 H s
127 -2.173229 5 H s 46 1.976588 2 C pz
105 1.981436 4 C s 27 -1.781753 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.095962D-01
MO Center= 3.6D-02, -7.7D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.590585 4 C s 39 4.424577 2 C s
80 -3.614561 3 Cl s 101 -3.057730 4 C s
109 -2.942969 4 C s 14 2.582524 1 C s
64 2.155253 3 Cl s 128 1.875339 5 H s
122 -1.786073 4 C dyy 137 -1.743012 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189656D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.789482 2 C s 14 -8.067053 1 C s
39 -6.686049 2 C s 80 -2.902336 3 Cl s
13 2.797701 1 C pz 44 -2.697830 2 C px
158 2.548723 8 H s 167 2.502932 9 H s
110 2.152997 4 C px 147 2.043189 7 H s
Vector 68 Occ=0.000000D+00 E= 5.268027D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864852 1 C s 43 -5.828443 2 C s
39 -4.095407 2 C s 148 3.111211 7 H s
147 -2.718439 7 H s 177 2.409697 10 H s
105 2.337681 4 C s 12 2.305378 1 C py
6 -2.226738 1 C s 15 1.583942 1 C px
Vector 69 Occ=0.000000D+00 E= 5.307822D-01
MO Center= 4.1D-01, -9.4D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.820012 1 C s 109 -4.750291 4 C s
105 4.301241 4 C s 10 -3.949439 1 C s
39 3.009409 2 C s 137 -3.018335 6 H s
40 -2.920653 2 C px 44 2.542613 2 C px
11 -2.324459 1 C px 15 2.112442 1 C px
Vector 70 Occ=0.000000D+00 E= 5.424255D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.573275 4 C s 80 -4.701393 3 Cl s
109 2.808084 4 C s 64 2.708594 3 Cl s
39 -2.609364 2 C s 127 -2.554235 5 H s
12 2.101767 1 C py 41 1.983985 2 C py
44 1.710517 2 C px 43 1.639759 2 C s
Vector 71 Occ=0.000000D+00 E= 5.486126D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.179544 2 C s 39 7.937321 2 C s
80 -7.062322 3 Cl s 109 -4.675546 4 C s
105 -3.721573 4 C s 11 -3.544998 1 C px
44 3.260567 2 C px 177 -3.272051 10 H s
128 -2.678320 5 H s 111 -2.576576 4 C py
Vector 72 Occ=0.000000D+00 E= 5.570489D-01
MO Center= -1.8D-01, -8.0D-01, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.692271 2 C s 109 -9.846725 4 C s
14 -9.769082 1 C s 64 -4.758905 3 Cl s
10 -3.417921 1 C s 15 -2.691143 1 C px
45 -2.266817 2 C py 105 -2.088397 4 C s
107 -2.078825 4 C py 44 -1.998265 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650902D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.463290 2 C s 14 -17.291855 1 C s
39 8.805014 2 C s 109 -8.509076 4 C s
10 -5.428254 1 C s 177 -5.265701 10 H s
105 -3.687003 4 C s 64 -3.414302 3 Cl s
15 -2.982429 1 C px 178 -2.635830 10 H s
Vector 74 Occ=0.000000D+00 E= 5.925386D-01
MO Center= 2.2D-01, -1.2D+00, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.162324 1 C s 44 5.543537 2 C px
39 4.689467 2 C s 110 -4.135311 4 C px
137 3.897506 6 H s 127 -3.783487 5 H s
46 -3.697324 2 C pz 177 -3.596330 10 H s
109 -3.544048 4 C s 112 2.934849 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.929442D-01
MO Center= -4.2D-01, -4.0D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.292575 2 C s 109 -16.655535 4 C s
10 7.199065 1 C s 64 -6.532968 3 Cl s
157 -4.669683 8 H s 110 4.332094 4 C px
45 -3.957576 2 C py 46 3.495756 2 C pz
167 -3.298790 9 H s 14 2.984590 1 C s
Vector 76 Occ=0.000000D+00 E= 6.219075D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.676686 2 C s 80 -12.650331 3 Cl s
105 -8.744359 4 C s 39 6.287575 2 C s
10 5.314729 1 C s 46 4.402088 2 C pz
45 4.276562 2 C py 157 -3.835567 8 H s
107 -3.647016 4 C py 41 -3.397472 2 C py
Vector 77 Occ=0.000000D+00 E= 6.579613D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.334747 2 C s 109 -15.358993 4 C s
39 -11.783814 2 C s 105 9.518905 4 C s
10 -5.307274 1 C s 80 -4.794874 3 Cl s
14 4.714964 1 C s 46 3.806005 2 C pz
111 -3.805169 4 C py 40 -3.736009 2 C px
Vector 78 Occ=0.000000D+00 E= 6.688697D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.827817 2 C s 39 -14.217405 2 C s
10 10.188435 1 C s 109 -9.835326 4 C s
14 -9.746615 1 C s 40 3.846761 2 C px
35 3.688922 2 C s 105 3.160978 4 C s
44 -3.107052 2 C px 11 2.725745 1 C px
Vector 79 Occ=0.000000D+00 E= 7.123072D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.487390 2 C s 39 -12.660927 2 C s
14 -11.043038 1 C s 10 7.510686 1 C s
105 4.458105 4 C s 109 -4.363509 4 C s
35 3.504098 2 C s 11 2.560909 1 C px
15 -2.482307 1 C px 40 2.107552 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332250D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.196917 2 C s 14 5.094045 1 C s
105 -3.890129 4 C s 43 -3.691878 2 C s
109 3.681102 4 C s 10 -2.370197 1 C s
106 -2.014418 4 C px 80 -1.934316 3 Cl s
147 -1.692001 7 H s 136 1.682431 6 H s
Vector 81 Occ=0.000000D+00 E= 7.686538D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.786109 1 C s 14 -4.466988 1 C s
39 -2.717412 2 C s 105 -2.040851 4 C s
80 1.829566 3 Cl s 6 -1.657170 1 C s
109 1.571062 4 C s 46 -1.317104 2 C pz
11 1.221912 1 C px 110 -1.169117 4 C px
Vector 82 Occ=0.000000D+00 E= 7.728548D-01
MO Center= 1.9D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.716256 2 C s 39 -11.406787 2 C s
64 8.728845 3 Cl s 80 -6.395402 3 Cl s
10 4.788855 1 C s 14 -4.244152 1 C s
63 -3.269178 3 Cl s 35 3.089237 2 C s
90 -1.960057 3 Cl dxx 58 1.846798 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.299185D-01
MO Center= -6.8D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.248023 2 C s 80 -2.438635 3 Cl s
44 1.565753 2 C px 106 1.413406 4 C px
109 -1.402159 4 C s 40 -1.355544 2 C px
136 -1.299045 6 H s 128 -1.240327 5 H s
42 -1.177015 2 C pz 110 -1.072165 4 C px
Vector 84 Occ=0.000000D+00 E= 8.750662D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.005308 4 C px 40 -2.018547 2 C px
136 -1.686141 6 H s 44 1.558273 2 C px
110 -1.468538 4 C px 108 -1.430659 4 C pz
14 1.402083 1 C s 138 1.363754 6 H s
128 -1.223123 5 H s 126 1.181477 5 H s
Vector 85 Occ=0.000000D+00 E= 9.044041D-01
MO Center= 1.8D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.581488 2 C s 109 -6.668285 4 C s
10 -4.629781 1 C s 64 3.400309 3 Cl s
105 3.387512 4 C s 39 -3.126776 2 C s
80 -2.693629 3 Cl s 42 -2.498863 2 C pz
40 -1.771988 2 C px 46 1.711800 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.356469D-01
MO Center= -4.8D-01, -3.4D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648276 2 C s 42 4.608477 2 C pz
40 -3.677792 2 C px 105 -3.052513 4 C s
41 -2.861180 2 C py 106 2.566454 4 C px
177 2.483524 10 H s 176 2.341168 10 H s
10 -2.115187 1 C s 11 -2.088571 1 C px
Vector 87 Occ=0.000000D+00 E= 9.496041D-01
MO Center= -4.8D-01, -7.2D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.985052 2 C s 105 -4.696032 4 C s
43 -4.559362 2 C s 41 -2.740728 2 C py
14 2.676702 1 C s 109 2.558322 4 C s
10 -2.371510 1 C s 46 -2.322805 2 C pz
110 -2.170359 4 C px 64 1.865987 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.787939D-01
MO Center= -4.9D-03, -5.4D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.456045 3 Cl s 39 5.071153 2 C s
14 3.155909 1 C s 35 -2.068741 2 C s
63 1.891103 3 Cl s 43 -1.741109 2 C s
41 1.534261 2 C py 58 -1.529300 2 C dzz
177 -1.534903 10 H s 105 1.400263 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005663D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.718535 2 C s 105 -3.658752 4 C s
39 3.464263 2 C s 109 -2.714073 4 C s
12 -2.312142 1 C py 80 -1.639343 3 Cl s
146 1.614081 7 H s 64 -1.554765 3 Cl s
101 1.410705 4 C s 16 1.289922 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025699D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.407580 1 C s 64 2.117253 3 Cl s
109 -2.040416 4 C s 43 -1.782144 2 C s
10 -1.768431 1 C s 41 1.481855 2 C py
12 -1.354058 1 C py 128 1.306647 5 H s
40 -1.281819 2 C px 105 1.165817 4 C s
Vector 91 Occ=0.000000D+00 E= 1.086172D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.094341 2 C s 13 -4.004591 1 C pz
42 3.697345 2 C pz 10 -3.665466 1 C s
39 3.232181 2 C s 14 -2.762529 1 C s
64 -2.074133 3 Cl s 166 -1.913691 9 H s
6 1.770505 1 C s 17 1.699755 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103419D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700764 2 C s 43 6.652762 2 C s
14 -4.775403 1 C s 105 -4.331088 4 C s
41 -3.340505 2 C py 64 -3.203432 3 Cl s
44 -2.607168 2 C px 40 2.340133 2 C px
12 2.030070 1 C py 10 -1.894211 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117017D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.429003 2 C s 109 -4.523530 4 C s
41 3.831028 2 C py 64 -3.744972 3 Cl s
10 -3.562614 1 C s 46 2.952244 2 C pz
45 -2.366617 2 C py 12 -2.222881 1 C py
13 1.912452 1 C pz 80 -1.840323 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138581D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.829428 2 C s 39 -4.421357 2 C s
14 -3.905553 1 C s 109 -3.355736 4 C s
42 -2.740134 2 C pz 41 2.501850 2 C py
35 1.951501 2 C s 12 -1.721317 1 C py
176 -1.502452 10 H s 64 1.422008 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159654D+00
MO Center= -5.9D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.837152 2 C s 10 4.756121 1 C s
105 -2.864435 4 C s 46 2.784181 2 C pz
101 2.782746 4 C s 6 -2.061244 1 C s
178 1.958718 10 H s 119 1.842356 4 C dxx
27 -1.810525 1 C dyy 177 1.756085 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192670D+00
MO Center= -3.1D-01, -8.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.524958 2 C s 105 -10.359126 4 C s
39 8.271157 2 C s 10 -5.430322 1 C s
109 -5.217018 4 C s 14 -4.561028 1 C s
107 -3.614741 4 C py 101 3.524922 4 C s
80 -3.105793 3 Cl s 124 2.606005 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203143D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.439677 1 C s 105 -5.420324 4 C s
43 3.283931 2 C s 11 3.033152 1 C px
6 -2.743164 1 C s 40 2.737438 2 C px
29 -2.641889 1 C dzz 101 1.820560 4 C s
157 -1.824367 8 H s 27 -1.793489 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.231197D+00
MO Center= -1.3D-01, -6.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.443941 1 C s 43 -4.445606 2 C s
40 4.037996 2 C px 109 3.838920 4 C s
105 -3.791867 4 C s 11 2.961632 1 C px
39 2.478173 2 C s 107 -2.250781 4 C py
110 -1.873918 4 C px 53 -1.804125 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260858D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.847578 4 C s 10 -3.674965 1 C s
41 3.464988 2 C py 107 3.303798 4 C py
109 -3.132455 4 C s 14 2.890022 1 C s
39 -2.630662 2 C s 80 2.552097 3 Cl s
43 -2.409754 2 C s 106 -2.351352 4 C px
Vector 100 Occ=0.000000D+00 E= 1.264830D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.995378 2 C s 109 -5.544125 4 C s
39 -5.189674 2 C s 14 -2.899266 1 C s
105 2.908280 4 C s 10 -2.470260 1 C s
58 2.473377 2 C dzz 35 2.410535 2 C s
11 -1.749602 1 C px 41 1.698364 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306551D+00
MO Center= -6.8D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.087378 1 C s 39 -4.033991 2 C s
40 -2.882660 2 C px 10 -2.412348 1 C s
119 2.232073 4 C dxx 136 -2.191540 6 H s
101 1.926436 4 C s 11 1.635866 1 C px
122 1.496948 4 C dyy 107 1.324177 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327273D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.977682 2 C s 10 2.822819 1 C s
39 2.744371 2 C s 109 2.666263 4 C s
6 -2.139002 1 C s 24 -1.880568 1 C dxx
40 -1.760133 2 C px 58 -1.503744 2 C dzz
64 -1.451525 3 Cl s 29 -1.417358 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355895D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.444098 2 C s 39 -3.917404 2 C s
146 -3.119924 7 H s 101 2.921125 4 C s
119 2.776301 4 C dxx 41 2.671838 2 C py
177 -2.422017 10 H s 42 -2.218650 2 C pz
27 2.171726 1 C dyy 122 2.178888 4 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373635D+00
MO Center= -3.7D-01, -8.1D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.364855 2 C s 39 -6.859251 2 C s
14 -5.275492 1 C s 109 -4.802463 4 C s
40 3.779954 2 C px 35 3.083040 2 C s
80 -3.082678 3 Cl s 6 2.772048 1 C s
56 2.785270 2 C dyy 29 2.575371 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.390987D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.672685 2 C s 39 7.467767 2 C s
109 -6.206536 4 C s 177 -3.797396 10 H s
40 -2.543785 2 C px 14 -2.496361 1 C s
80 -2.496370 3 Cl s 10 -1.978625 1 C s
28 -1.791177 1 C dyz 24 -1.642323 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401129D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.840605 2 C s 43 -5.079682 2 C s
10 -4.543895 1 C s 109 4.543096 4 C s
137 -2.806903 6 H s 35 -2.672440 2 C s
105 -2.581707 4 C s 106 2.247016 4 C px
56 -2.159826 2 C dyy 53 -1.846335 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416769D+00
MO Center= -6.6D-01, -9.8D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.455690 4 C s 105 4.265726 4 C s
156 2.900503 8 H s 126 2.854189 5 H s
101 -2.709805 4 C s 122 -2.564298 4 C dyy
166 -2.523950 9 H s 13 -2.493625 1 C pz
28 2.254794 1 C dyz 176 -2.209244 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432539D+00
MO Center= -1.9D-01, -8.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.868384 2 C s 10 -7.596164 1 C s
109 -4.808096 4 C s 6 3.527478 1 C s
29 3.333611 1 C dzz 105 3.288422 4 C s
80 -3.254430 3 Cl s 166 -3.206381 9 H s
27 2.570125 1 C dyy 24 2.382157 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452900D+00
MO Center= -5.3D-01, -8.9D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.873535 1 C s 6 -5.409083 1 C s
43 4.796074 2 C s 29 -4.314657 1 C dzz
39 -4.096157 2 C s 105 4.038705 4 C s
156 3.414496 8 H s 27 -3.361132 1 C dyy
24 -3.203685 1 C dxx 14 -3.132136 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497671D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.011770 2 C s 43 -9.054729 2 C s
109 8.550029 4 C s 105 -8.275174 4 C s
10 -8.170191 1 C s 14 -3.866214 1 C s
157 3.478058 8 H s 35 -3.147177 2 C s
53 -3.063028 2 C dxx 46 -2.850032 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515926D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.934166 2 C s 10 -5.082940 1 C s
26 -3.213686 1 C dxz 105 3.128472 4 C s
43 -2.682186 2 C s 55 -2.636439 2 C dxz
56 -2.569057 2 C dyy 166 1.916108 9 H s
58 -1.825437 2 C dzz 35 -1.795545 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534416D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.173043 2 C s 105 -10.465739 4 C s
14 3.630982 1 C s 43 2.986954 2 C s
10 2.899485 1 C s 54 -2.821050 2 C dxy
80 -2.819427 3 Cl s 41 -2.704117 2 C py
157 -2.671696 8 H s 11 -2.500836 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549741D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.187353 2 C s 43 -13.441476 2 C s
14 9.898023 1 C s 10 -7.553901 1 C s
35 -5.936850 2 C s 176 4.766906 10 H s
58 -4.691799 2 C dzz 6 4.479857 1 C s
56 -3.788742 2 C dyy 53 -3.352555 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.648052D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.197514 2 C s 136 5.249772 6 H s
109 -5.152890 4 C s 119 -4.568075 4 C dxx
176 -4.218690 10 H s 64 -3.875583 3 Cl s
57 -3.388428 2 C dyz 101 -3.136268 4 C s
10 -2.863707 1 C s 27 2.743601 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690696D+00
MO Center= -1.7D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.614086 1 C s 126 -4.647976 5 H s
80 -3.879781 3 Cl s 64 3.794215 3 Cl s
53 -3.467870 2 C dxx 101 3.471900 4 C s
54 3.411714 2 C dxy 6 3.377752 1 C s
123 -3.386506 4 C dyz 25 2.465379 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762467D+00
MO Center= 4.0D-01, 5.9D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.062353 3 Cl s 39 -6.433623 2 C s
80 -5.534127 3 Cl s 95 -4.635652 3 Cl dzz
90 -4.597769 3 Cl dxx 93 -4.613731 3 Cl dyy
35 3.155570 2 C s 53 2.862230 2 C dxx
109 2.794756 4 C s 58 2.541597 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247792D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.222098 4 C s 43 -1.597998 2 C s
14 -1.515066 1 C s 74 -1.441597 3 Cl px
75 1.372428 3 Cl py 71 1.285384 3 Cl px
72 -1.226080 3 Cl py 78 -0.904055 3 Cl py
77 0.875696 3 Cl px 76 -0.772311 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260273D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.518991 2 C s 39 -2.571243 2 C s
76 1.522923 3 Cl pz 14 -1.406421 1 C s
74 -1.406089 3 Cl px 73 -1.360551 3 Cl pz
71 1.241530 3 Cl px 80 -1.167046 3 Cl s
109 -1.022380 4 C s 10 0.990830 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333041D+00
MO Center= 4.9D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.710399 2 C s 39 3.185106 2 C s
14 -2.120268 1 C s 105 -2.107576 4 C s
10 -1.982501 1 C s 109 -1.765703 4 C s
85 1.170124 3 Cl dxy 6 0.857795 1 C s
46 0.778790 2 C pz 86 -0.761390 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.354197D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.185586 4 C s 43 2.129163 2 C s
10 1.859763 1 C s 109 -1.638046 4 C s
14 1.349160 1 C s 80 -1.146321 3 Cl s
40 1.019997 2 C px 46 0.985890 2 C pz
107 -0.963142 4 C py 41 -0.885553 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369261D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.843671 3 Cl s 75 1.593166 3 Cl py
42 1.530099 2 C pz 109 -1.537096 4 C s
76 1.269122 3 Cl pz 39 1.245954 2 C s
72 -1.191638 3 Cl py 45 -1.115795 2 C py
73 -0.929454 3 Cl pz 46 -0.826992 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431589D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.980666 2 C s 40 -1.516884 2 C px
10 -1.210031 1 C s 101 1.212754 4 C s
126 -1.094744 5 H s 86 1.075570 3 Cl dxz
136 -1.072895 6 H s 156 1.069733 8 H s
43 0.977247 2 C s 109 -0.955019 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467283D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.004581 2 C s 14 2.840394 1 C s
39 2.719542 2 C s 109 1.537410 4 C s
41 -1.242006 2 C py 46 1.172876 2 C pz
177 1.029319 10 H s 105 -0.999108 4 C s
42 0.931945 2 C pz 178 0.934343 10 H s
Vector 124 Occ=0.000000D+00 E= 2.578973D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.311857 2 C s 109 -3.305238 4 C s
146 -2.680641 7 H s 176 2.364522 10 H s
156 2.340897 8 H s 13 -1.846509 1 C pz
42 1.756962 2 C pz 39 -1.670809 2 C s
14 -1.658463 1 C s 136 -1.330706 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602324D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.468347 3 Cl s 39 -3.875679 2 C s
43 -3.603595 2 C s 90 -1.766465 3 Cl dxx
63 -1.731189 3 Cl s 94 1.517107 3 Cl dyz
41 -1.330491 2 C py 88 -1.276089 3 Cl dyz
14 1.231335 1 C s 109 1.168892 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669145D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.451375 9 H s 109 -2.994810 4 C s
64 -2.848967 3 Cl s 136 -2.599053 6 H s
14 2.567259 1 C s 13 1.363104 1 C pz
80 1.331089 3 Cl s 45 -1.310001 2 C py
44 1.237960 2 C px 41 1.185752 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694835D+00
MO Center= 1.8D-01, -1.3D+00, 7.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.779331 5 H s 109 3.475271 4 C s
136 1.751944 6 H s 64 1.623333 3 Cl s
101 -1.519404 4 C s 128 -1.432546 5 H s
125 -1.188122 5 H s 108 -1.082159 4 C pz
80 -1.058540 3 Cl s 119 -1.050811 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743746D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.978926 1 C s 10 -2.312665 1 C s
43 -2.179855 2 C s 146 2.110575 7 H s
156 1.397582 8 H s 39 1.351292 2 C s
136 -1.207509 6 H s 12 -0.965754 1 C py
44 0.793214 2 C px 104 0.773388 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779573D+00
MO Center= 2.5D-01, -9.3D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.564806 6 H s 176 2.486330 10 H s
43 2.444180 2 C s 126 -1.982213 5 H s
146 -1.875817 7 H s 106 -1.855997 4 C px
166 1.834653 9 H s 12 1.665719 1 C py
110 1.557223 4 C px 138 -1.222734 6 H s
Vector 130 Occ=0.000000D+00 E= 2.852081D+00
MO Center= -1.1D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.760946 10 H s 42 2.332954 2 C pz
14 2.143380 1 C s 106 1.751655 4 C px
40 -1.712739 2 C px 41 -1.695447 2 C py
136 -1.666796 6 H s 146 1.613667 7 H s
178 -1.606700 10 H s 46 -1.571108 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873216D+00
MO Center= -3.2D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.326424 2 C s 14 5.231007 1 C s
136 2.866337 6 H s 166 2.658655 9 H s
101 -2.489799 4 C s 126 2.489398 5 H s
156 2.404408 8 H s 109 2.273859 4 C s
122 -1.761372 4 C dyy 6 -1.718256 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943227D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.866941 8 H s 10 -2.576705 1 C s
43 -1.902567 2 C s 126 -1.887764 5 H s
166 1.790332 9 H s 14 1.601901 1 C s
105 1.320264 4 C s 6 -1.069321 1 C s
123 -1.046902 4 C dyz 146 0.962151 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029695D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.708797 7 H s 43 -2.415420 2 C s
136 1.690341 6 H s 109 1.674072 4 C s
12 -1.302617 1 C py 10 -1.278415 1 C s
105 -1.085961 4 C s 25 0.857475 1 C dxy
120 0.794715 4 C dxy 39 -0.768661 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085309D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.626595 2 C s 166 -2.134310 9 H s
28 1.332416 1 C dyz 156 1.216398 8 H s
13 -1.195376 1 C pz 176 1.073338 10 H s
26 1.053400 1 C dxz 80 -0.902049 3 Cl s
22 -0.851548 1 C dyz 17 0.837089 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141944D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.880988 2 C s 109 -1.331230 4 C s
156 1.293939 8 H s 14 -1.103529 1 C s
39 -1.103752 2 C s 126 0.961535 5 H s
26 0.845784 1 C dxz 20 -0.752138 1 C dxz
41 0.704120 2 C py 146 -0.705502 7 H s
Vector 136 Occ=0.000000D+00 E= 3.210830D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.817725 2 C s 126 2.014334 5 H s
123 1.489848 4 C dyz 105 -1.337757 4 C s
156 1.244291 8 H s 39 -1.207480 2 C s
146 1.178501 7 H s 6 -1.089219 1 C s
117 -1.042221 4 C dyz 121 0.961783 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240733D+00
MO Center= 1.8D-01, -5.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.061692 2 C s 43 -2.830876 2 C s
35 -2.399757 2 C s 64 -1.903259 3 Cl s
53 -1.739276 2 C dxx 41 1.571071 2 C py
57 1.545397 2 C dyz 42 1.525991 2 C pz
109 1.530365 4 C s 101 1.489329 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253240D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.783356 1 C s 43 -2.293045 2 C s
40 1.758854 2 C px 120 -1.625413 4 C dxy
146 -1.534465 7 H s 109 1.383153 4 C s
106 -1.242320 4 C px 114 1.127961 4 C dxy
176 -1.011990 10 H s 166 -0.977039 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317477D+00
MO Center= -2.2D-01, -8.4D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.305637 2 C s 126 2.571532 5 H s
105 -1.588891 4 C s 42 1.526227 2 C pz
10 -1.414061 1 C s 166 -1.299133 9 H s
43 1.281381 2 C s 136 1.271020 6 H s
156 -1.277154 8 H s 11 -1.231108 1 C px
Vector 140 Occ=0.000000D+00 E= 3.322650D+00
MO Center= -3.6D-01, -8.6D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.894112 1 C s 105 -3.585863 4 C s
109 2.763929 4 C s 11 2.715440 1 C px
40 2.480347 2 C px 43 -2.116490 2 C s
6 -1.759211 1 C s 101 1.764347 4 C s
29 -1.520096 1 C dzz 39 -1.487907 2 C s
Vector 141 Occ=0.000000D+00 E= 3.391774D+00
MO Center= 1.1D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.561059 8 H s 13 1.466211 1 C pz
105 1.412571 4 C s 42 -1.244362 2 C pz
9 1.079169 1 C pz 10 -1.055049 1 C s
6 1.002502 1 C s 146 -0.918861 7 H s
104 -0.901471 4 C pz 80 -0.858400 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404784D+00
MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.858141 2 C s 109 -2.637255 4 C s
176 -2.196503 10 H s 42 -1.858810 2 C pz
136 -1.750236 6 H s 41 1.670175 2 C py
35 1.548090 2 C s 53 1.552167 2 C dxx
11 -1.528741 1 C px 10 -1.491817 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414588D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.111621 2 C s 10 -2.644312 1 C s
40 -2.650612 2 C px 11 -2.025819 1 C px
105 -1.997304 4 C s 14 1.699728 1 C s
101 1.675524 4 C s 126 -1.439236 5 H s
24 -1.337610 1 C dxx 53 1.182780 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434697D+00
MO Center= -7.0D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.738254 2 C s 156 2.432349 8 H s
10 2.174228 1 C s 9 -2.157187 1 C pz
39 -1.804239 2 C s 57 1.717126 2 C dyz
11 1.518275 1 C px 40 1.370289 2 C px
166 -1.313227 9 H s 13 -1.300686 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452559D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.154880 2 C py 109 -1.830996 4 C s
43 1.512611 2 C s 12 -1.481829 1 C py
105 1.452479 4 C s 25 -1.431691 1 C dxy
26 -1.418836 1 C dxz 136 -1.153170 6 H s
19 1.049766 1 C dxy 39 -1.038864 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477087D+00
MO Center= -3.8D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.197546 2 C s 109 3.680075 4 C s
43 -3.487430 2 C s 105 -3.016377 4 C s
176 2.893979 10 H s 42 2.370925 2 C pz
41 -2.111809 2 C py 58 -1.838481 2 C dzz
106 1.663909 4 C px 38 1.646508 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542745D+00
MO Center= -3.5D-01, -4.2D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.204429 2 C dxy 25 1.918109 1 C dxy
156 -1.790331 8 H s 105 1.730424 4 C s
146 1.731530 7 H s 39 -1.585529 2 C s
55 -1.576655 2 C dxz 8 -1.416953 1 C py
107 1.410044 4 C py 109 -1.251516 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553019D+00
MO Center= -2.6D-01, -4.2D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.340091 2 C s 14 -2.852021 1 C s
176 -2.834245 10 H s 6 2.775543 1 C s
40 2.480824 2 C px 105 -2.403283 4 C s
156 -2.278312 8 H s 166 -2.280060 9 H s
56 2.023999 2 C dyy 29 1.912972 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.569123D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.449176 2 C s 105 -2.831058 4 C s
39 2.723482 2 C s 166 2.665232 9 H s
28 -2.470747 1 C dyz 57 2.402631 2 C dyz
9 2.252934 1 C pz 176 2.170876 10 H s
156 -2.062662 8 H s 13 2.050664 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585248D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.912680 7 H s 166 -2.421620 9 H s
8 -2.347569 1 C py 55 2.255789 2 C dxz
12 -1.749023 1 C py 28 1.738521 1 C dyz
126 -1.713188 5 H s 39 1.341432 2 C s
25 1.287436 1 C dxy 26 1.179451 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615735D+00
MO Center= -2.8D-01, -6.9D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.964686 2 C s 14 -3.566454 1 C s
136 -2.640574 6 H s 101 2.618960 4 C s
109 -2.572690 4 C s 119 2.306508 4 C dxx
176 -2.243440 10 H s 58 1.903938 2 C dzz
126 -1.888783 5 H s 54 1.810910 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694284D+00
MO Center= -6.8D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.090730 2 C dxy 120 1.993695 4 C dxy
136 1.887308 6 H s 102 -1.817074 4 C px
123 -1.681389 4 C dyz 146 -1.668182 7 H s
126 -1.646048 5 H s 119 -1.388611 4 C dxx
122 1.046001 4 C dyy 176 -0.964589 10 H s
Vector 153 Occ=0.000000D+00 E= 3.743004D+00
MO Center= -1.1D+00, -7.3D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.778434 2 C s 136 1.759569 6 H s
102 -1.596140 4 C px 120 1.394681 4 C dxy
123 -1.268577 4 C dyz 109 1.251425 4 C s
119 -1.101655 4 C dxx 146 -1.012149 7 H s
126 -0.986676 5 H s 105 -0.840456 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847137D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.392731 2 C s 25 -0.832516 1 C dxy
39 0.753522 2 C s 176 -0.719038 10 H s
109 -0.689421 4 C s 136 0.613515 6 H s
102 -0.608446 4 C px 129 0.569104 5 H px
132 -0.542507 5 H px 106 0.538622 4 C px
Vector 155 Occ=0.000000D+00 E= 3.876483D+00
MO Center= -7.5D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511839 1 C s 109 -1.530756 4 C s
39 -1.375998 2 C s 105 1.316718 4 C s
11 -1.248286 1 C px 57 1.223227 2 C dyz
136 -1.148757 6 H s 157 -1.143227 8 H s
110 1.096383 4 C px 46 1.062352 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.894354D+00
MO Center= 6.1D-01, -1.8D+00, 4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595767 2 C s 39 1.377218 2 C s
109 -1.288434 4 C s 80 -1.142711 3 Cl s
10 -1.064056 1 C s 64 -0.830280 3 Cl s
141 0.732503 6 H pz 11 -0.693582 1 C px
144 -0.656729 6 H pz 131 0.638882 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901762D+00
MO Center= 7.7D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.285168 2 C s 14 -1.507051 1 C s
39 -1.081887 2 C s 44 -0.930657 2 C px
121 -0.851072 4 C dxz 80 -0.746400 3 Cl s
141 -0.724037 6 H pz 46 0.654110 2 C pz
144 0.637248 6 H pz 115 0.601609 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941141D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.063215 6 H s 42 1.004878 2 C pz
109 -0.994979 4 C s 46 0.869490 2 C pz
176 0.830982 10 H s 177 0.814652 10 H s
64 -0.803197 3 Cl s 119 -0.799002 4 C dxx
40 -0.789283 2 C px 43 0.756183 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961474D+00
MO Center= -9.4D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.308652 1 C s 43 -1.952865 2 C s
11 -1.120721 1 C px 39 -1.102890 2 C s
126 -1.065416 5 H s 44 0.962469 2 C px
64 0.936876 3 Cl s 105 0.935399 4 C s
6 0.915827 1 C s 147 -0.897968 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005838D+00
MO Center= -3.5D-01, 8.3D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.923507 2 C s 41 1.269526 2 C py
40 1.249562 2 C px 14 -1.189657 1 C s
166 0.833244 9 H s 64 -0.703888 3 Cl s
10 0.699216 1 C s 119 0.682558 4 C dxx
136 -0.666366 6 H s 120 -0.661413 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013073D+00
MO Center= -4.4D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.640285 2 C s 105 -1.820660 4 C s
43 -1.627480 2 C s 14 1.279298 1 C s
107 -1.065229 4 C py 101 0.892274 4 C s
35 -0.878423 2 C s 13 0.835738 1 C pz
109 0.783669 4 C s 122 0.716455 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044898D+00
MO Center= -1.1D+00, -3.8D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.872128 4 C s 39 -1.511061 2 C s
42 -0.986386 2 C pz 12 0.946647 1 C py
107 0.847742 4 C py 28 0.820705 1 C dyz
106 -0.792764 4 C px 54 -0.713526 2 C dxy
160 0.685954 8 H py 163 -0.685873 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054204D+00
MO Center= -4.2D-01, -6.8D-02, -9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.145475 4 C s 41 1.833330 2 C py
10 -1.496240 1 C s 40 -1.187414 2 C px
43 -1.037313 2 C s 182 0.844372 10 H px
107 0.824159 4 C py 39 -0.819617 2 C s
179 -0.768380 10 H px 13 -0.695298 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.085649D+00
MO Center= -5.8D-01, -1.2D+00, -4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.024920 2 C s 105 -2.388806 4 C s
10 -1.577156 1 C s 107 -1.437871 4 C py
12 1.147395 1 C py 106 1.045487 4 C px
35 -0.900019 2 C s 41 -0.886603 2 C py
40 -0.668145 2 C px 101 0.670368 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185603D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.283790 2 C s 105 -2.286714 4 C s
10 -1.943553 1 C s 11 -1.447658 1 C px
126 1.154466 5 H s 40 1.142316 2 C px
121 1.102418 4 C dxz 103 0.837769 4 C py
55 -0.780314 2 C dxz 172 0.698653 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213721D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531017 2 C s 39 2.726766 2 C s
64 -2.424383 3 Cl s 105 -2.245002 4 C s
136 2.226491 6 H s 109 -2.143425 4 C s
119 -1.451145 4 C dxx 14 1.315041 1 C s
126 1.306860 5 H s 121 1.231201 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494772D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.094130 2 C s 80 -2.543292 3 Cl s
14 2.338263 1 C s 109 -1.903943 4 C s
177 -1.279433 10 H s 126 -1.120361 5 H s
105 1.103151 4 C s 6 1.080030 1 C s
136 -1.076309 6 H s 46 0.913108 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507122D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.269619 3 Cl s 63 6.718910 3 Cl s
90 -4.355548 3 Cl dxx 93 -4.306590 3 Cl dyy
95 -4.285994 3 Cl dzz 62 -3.729395 3 Cl s
109 3.573289 4 C s 84 -3.174754 3 Cl dxx
87 -3.176060 3 Cl dyy 89 -3.184992 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753297D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.327035 2 C s 36 -1.502191 2 C px
7 -1.263354 1 C px 64 1.210059 3 Cl s
80 -1.205435 3 Cl s 40 -1.066204 2 C px
103 0.977869 4 C py 6 -0.936633 1 C s
14 -0.923816 1 C s 24 -0.905745 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892863D+00
MO Center= 2.2D-01, -1.2D+00, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.780531 2 C s 14 -1.698200 1 C s
109 -1.256153 4 C s 103 -1.088704 4 C py
127 0.948020 5 H s 37 -0.927204 2 C py
114 0.831155 4 C dxy 80 -0.820965 3 Cl s
104 0.801299 4 C pz 56 0.793956 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923556D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.012781 2 C s 110 -1.085604 4 C px
14 -1.065884 1 C s 102 1.050807 4 C px
137 1.055783 6 H s 177 -1.010220 10 H s
46 -0.992566 2 C pz 37 -0.874674 2 C py
178 -0.866800 10 H s 139 0.849335 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969324D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.444627 4 C s 166 -1.150724 9 H s
22 1.121985 1 C dyz 64 1.107997 3 Cl s
9 -1.100234 1 C pz 126 0.995449 5 H s
8 -0.929844 1 C py 55 -0.849511 2 C dxz
176 -0.811645 10 H s 167 0.721988 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989551D+00
MO Center= -1.5D+00, -1.5D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513356 2 C s 109 -2.127309 4 C s
8 1.156713 1 C py 54 1.081039 2 C dxy
146 -1.075531 7 H s 9 -0.942168 1 C pz
150 0.818933 7 H py 39 -0.795082 2 C s
55 -0.789945 2 C dxz 156 0.746254 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615889D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.753912 2 C s 101 5.303880 4 C s
43 -4.218518 2 C s 35 3.867176 2 C s
105 3.415356 4 C s 116 -2.347907 4 C dyy
113 -2.334610 4 C dxx 118 -2.334816 4 C dzz
50 -2.228060 2 C dyy 47 -2.202018 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694356D+00
MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.617746 1 C s 6 6.262652 1 C s
18 -3.030613 1 C dxx 21 -3.031602 1 C dyy
23 -3.036992 1 C dzz 39 2.520488 2 C s
27 -2.454969 1 C dyy 24 -2.388404 1 C dxx
29 -2.370983 1 C dzz 43 -2.040529 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749407D+00
MO Center= 9.8D-02, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.920402 2 C s 105 -5.504814 4 C s
101 -4.097345 4 C s 35 3.829908 2 C s
10 -3.441092 1 C s 52 -2.159115 2 C dzz
109 2.149394 4 C s 50 -2.127900 2 C dyy
47 -2.114739 2 C dxx 58 -2.112721 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418412D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062601 3 Cl s 63 4.922597 3 Cl s
61 -3.140316 3 Cl s 84 -2.626057 3 Cl dxx
87 -2.629090 3 Cl dyy 89 -2.628379 3 Cl dzz
90 -2.041929 3 Cl dxx 93 -2.028275 3 Cl dyy
95 -2.029699 3 Cl dzz 109 1.532028 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582418D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.636709 3 Cl pz 67 2.615310 3 Cl pz
69 -2.223194 3 Cl py 66 -2.204995 3 Cl py
73 -1.879594 3 Cl pz 43 1.702558 2 C s
72 1.582608 3 Cl py 109 -1.074494 4 C s
76 1.022793 3 Cl pz 75 -0.861581 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584576D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233492 3 Cl px 65 3.207710 3 Cl px
71 -2.306355 3 Cl px 74 1.258953 3 Cl px
69 -1.064232 3 Cl py 66 -1.055838 3 Cl py
72 0.760220 3 Cl py 70 -0.610955 3 Cl pz
67 -0.606168 3 Cl pz 77 -0.599782 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682732D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492665 3 Cl py 69 2.489726 3 Cl py
67 2.212204 3 Cl pz 70 2.209414 3 Cl pz
39 1.964109 2 C s 72 -1.922383 3 Cl py
73 -1.708405 3 Cl pz 43 -1.370458 2 C s
75 1.350513 3 Cl py 65 1.237170 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445709D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.973106 4 C s 101 5.597132 4 C s
39 5.416470 2 C s 97 -3.964909 4 C s
43 -3.897422 2 C s 116 -2.424053 4 C dyy
118 -2.415095 4 C dzz 14 2.392636 1 C s
113 -2.392320 4 C dxx 96 2.243095 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482910D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.670555 1 C s 6 5.464443 1 C s
2 -4.171747 1 C s 39 3.277092 2 C s
105 -3.190153 4 C s 24 -2.592701 1 C dxx
18 -2.561235 1 C dxx 21 -2.536180 1 C dyy
23 -2.547458 1 C dzz 27 -2.536255 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524173D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.467457 2 C s 10 -5.173870 1 C s
105 -4.930990 4 C s 35 4.085352 2 C s
43 -3.988361 2 C s 31 -3.916302 2 C s
58 -3.040438 2 C dzz 53 -2.917537 2 C dxx
56 -2.899986 2 C dyy 109 2.906908 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767054 3 Cl s
59 -1.555154 3 Cl s 64 1.134129 3 Cl s
63 1.098666 3 Cl s 62 0.780894 3 Cl s
84 -0.620479 3 Cl dxx 87 -0.621009 3 Cl dyy
89 -0.620882 3 Cl dzz 90 -0.452849 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.961 0.968 0.973 0.968 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.841 0.645 0.892 0.924 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.870 0.878 0.993 0.988 0.992 0.986 0.993 0.993 0.973 0.959
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.979 0.999 0.980 0.978 0.968 0.860 0.899 0.993 0.993 0.974
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.940 0.820 0.857 0.705 0.684 0.848 0.567 0.853 0.842 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.739 0.944 0.906 0.914 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.987 0.986 0.986 0.966 0.974
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.860 0.865
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.979
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.981 0.980 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.856 0.953 0.939
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.762 0.742 0.736 0.770
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.922 0.972 0.961 0.965 0.996 0.994 0.969 0.962 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.918 0.872 0.946 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.997 0.998 0.999 0.948 0.948 0.987 0.988 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10265448 y = 0.13343325 z = 0.09812985
moments of inertia (a.u.)
------------------
384.973607542386 -42.753452358011 -91.208663031910
-42.753452358011 315.427847205472 -114.569877070890
-91.208663031910 -114.569877070890 477.267119227259
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324041 -0.714823 0.329722 0.061060
1 0 1 0 -0.637239 0.854744 -1.300615 -0.191367
1 0 0 1 -0.557331 -0.180595 -0.405120 0.028384
2 2 0 0 -23.880566 -76.163980 -74.182401 126.465815
2 1 1 0 -0.710497 -8.516021 -10.606509 18.412033
2 1 0 1 -0.433235 -24.996448 -24.800150 49.363363
2 0 2 0 -24.905442 -93.915143 -83.962276 152.971977
2 0 1 1 -0.925489 -30.031808 -27.466941 56.573261
2 0 0 2 -24.508229 -45.912886 -43.657885 65.062542
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000043 -0.000006 -0.000006
2 C -0.039219 -0.556673 -1.116802 -0.000019 0.000030 0.000079
3 Cl 1.043781 1.924726 1.306196 -0.000003 -0.000037 -0.000036
4 C 1.132053 -2.928802 -0.366897 0.000025 0.000025 -0.000003
5 H 0.170674 -4.178776 0.957596 -0.000007 -0.000018 -0.000023
6 H 3.098244 -3.317198 -0.827216 -0.000008 -0.000004 0.000010
7 H -3.623096 1.375081 -1.578393 -0.000007 0.000002 -0.000012
8 H -3.679199 -1.143447 0.655297 -0.000011 0.000010 0.000013
9 H -3.577247 -1.821037 -2.642755 -0.000008 -0.000006 -0.000002
10 H 0.784582 0.221586 -2.848978 -0.000004 0.000004 -0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.22 |
----------------------------------------
| WALL | 0.06 | 35.22 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -577.77016993 -9.7D-07 0.00005 0.00001 0.00022 0.00051 826.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51543 -0.00002
2 Stretch 1 7 1.09620 0.00001
3 Stretch 1 8 1.09767 0.00001
4 Stretch 1 9 1.10054 0.00001
5 Stretch 2 3 1.92268 -0.00005
6 Stretch 2 4 1.45512 -0.00000
7 Stretch 2 10 1.09538 0.00002
8 Stretch 4 5 1.08977 -0.00000
9 Stretch 4 6 1.08818 -0.00001
10 Bend 1 2 3 107.52359 0.00001
11 Bend 1 2 4 116.15153 0.00000
12 Bend 1 2 10 112.29093 -0.00000
13 Bend 2 1 7 111.23163 0.00000
14 Bend 2 1 8 110.85904 0.00000
15 Bend 2 1 9 109.20566 0.00000
16 Bend 2 4 5 120.01081 0.00000
17 Bend 2 4 6 120.60801 0.00000
18 Bend 3 2 4 106.27965 -0.00000
19 Bend 3 2 10 100.52431 -0.00000
20 Bend 4 2 10 112.52173 -0.00000
21 Bend 5 4 6 118.40434 -0.00001
22 Bend 7 1 8 108.60388 -0.00000
23 Bend 7 1 9 108.49802 -0.00000
24 Bend 8 1 9 108.36741 -0.00000
25 Torsion 1 2 4 5 -30.59128 0.00000
26 Torsion 1 2 4 6 160.89518 -0.00000
27 Torsion 3 2 1 7 55.93537 0.00000
28 Torsion 3 2 1 8 -65.01521 0.00000
29 Torsion 3 2 1 9 175.65604 0.00000
30 Torsion 3 2 4 5 88.93613 0.00001
31 Torsion 3 2 4 6 -79.57740 0.00001
32 Torsion 4 2 1 7 174.78616 0.00001
33 Torsion 4 2 1 8 53.83558 0.00001
34 Torsion 4 2 1 9 -65.49317 0.00001
35 Torsion 5 4 2 10 -161.97182 0.00001
36 Torsion 6 4 2 10 29.51465 0.00000
37 Torsion 7 1 2 10 -53.72551 0.00000
38 Torsion 8 1 2 10 -174.67609 0.00000
39 Torsion 9 1 2 10 65.99517 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -577.77016993 -9.7D-07 0.00005 0.00001 0.00022 0.00051 826.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51543 -0.00002
2 Stretch 1 7 1.09620 0.00001
3 Stretch 1 8 1.09767 0.00001
4 Stretch 1 9 1.10054 0.00001
5 Stretch 2 3 1.92268 -0.00005
6 Stretch 2 4 1.45512 -0.00000
7 Stretch 2 10 1.09538 0.00002
8 Stretch 4 5 1.08977 -0.00000
9 Stretch 4 6 1.08818 -0.00001
10 Bend 1 2 3 107.52359 0.00001
11 Bend 1 2 4 116.15153 0.00000
12 Bend 1 2 10 112.29093 -0.00000
13 Bend 2 1 7 111.23163 0.00000
14 Bend 2 1 8 110.85904 0.00000
15 Bend 2 1 9 109.20566 0.00000
16 Bend 2 4 5 120.01081 0.00000
17 Bend 2 4 6 120.60801 0.00000
18 Bend 3 2 4 106.27965 -0.00000
19 Bend 3 2 10 100.52431 -0.00000
20 Bend 4 2 10 112.52173 -0.00000
21 Bend 5 4 6 118.40434 -0.00001
22 Bend 7 1 8 108.60388 -0.00000
23 Bend 7 1 9 108.49802 -0.00000
24 Bend 8 1 9 108.36741 -0.00000
25 Torsion 1 2 4 5 -30.59128 0.00000
26 Torsion 1 2 4 6 160.89518 -0.00000
27 Torsion 3 2 1 7 55.93537 0.00000
28 Torsion 3 2 1 8 -65.01521 0.00000
29 Torsion 3 2 1 9 175.65604 0.00000
30 Torsion 3 2 4 5 88.93613 0.00001
31 Torsion 3 2 4 6 -79.57740 0.00001
32 Torsion 4 2 1 7 174.78616 0.00001
33 Torsion 4 2 1 8 53.83558 0.00001
34 Torsion 4 2 1 9 -65.49317 0.00001
35 Torsion 5 4 2 10 -161.97182 0.00001
36 Torsion 6 4 2 10 29.51465 0.00000
37 Torsion 7 1 2 10 -53.72551 0.00000
38 Torsion 8 1 2 10 -174.67609 0.00000
39 Torsion 9 1 2 10 65.99517 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53586540 -0.27650204 -0.61651766
2 C 6.0000 -0.02075367 -0.29457846 -0.59098630
3 Cl 17.0000 0.55234536 1.01852135 0.69120895
4 C 6.0000 0.59905690 -1.54985512 -0.19415344
5 H 1.0000 0.09031700 -2.21131336 0.50673819
6 H 1.0000 1.63952001 -1.75538587 -0.43774411
7 H 1.0000 -1.91726007 0.72766174 -0.83524975
8 H 1.0000 -1.94694829 -0.60508616 0.34676812
9 H 1.0000 -1.89299777 -0.96365123 -1.39848562
10 H 1.0000 0.41518289 0.11725841 -1.50761435
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 154.3031572618
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0610604143 -0.1913672663 0.0283840594
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51543 0.00118
2 Stretch 1 7 1.09620 0.00853
3 Stretch 1 8 1.09767 0.00850
4 Stretch 1 9 1.10054 0.00843
5 Stretch 2 3 1.92268 -0.00201
6 Stretch 2 4 1.45512 0.00135
7 Stretch 2 10 1.09538 0.01011
8 Stretch 4 5 1.08977 0.00902
9 Stretch 4 6 1.08818 0.00882
10 Bend 1 2 3 107.52359 0.02943
11 Bend 1 2 4 116.15153 0.07594
12 Bend 1 2 10 112.29093 0.11275
13 Bend 2 1 7 111.23163 0.06825
14 Bend 2 1 8 110.85904 -0.03338
15 Bend 2 1 9 109.20566 0.04262
16 Bend 2 4 5 120.01081 -0.08033
17 Bend 2 4 6 120.60801 0.08393
18 Bend 3 2 4 106.27965 -0.41019
19 Bend 3 2 10 100.52431 0.04846
20 Bend 4 2 10 112.52173 0.09461
21 Bend 5 4 6 118.40434 -0.00175
22 Bend 7 1 8 108.60388 0.00473
23 Bend 7 1 9 108.49802 -0.03194
24 Bend 8 1 9 108.36741 -0.05377
25 Torsion 1 2 4 5 -30.59128 0.16424
26 Torsion 1 2 4 6 160.89518 0.15381
27 Torsion 3 2 1 7 55.93537 0.17555
28 Torsion 3 2 1 8 -65.01521 0.14606
29 Torsion 3 2 1 9 175.65604 0.20589
30 Torsion 3 2 4 5 88.93613 -0.05161
31 Torsion 3 2 4 6 -79.57740 -0.06205
32 Torsion 4 2 1 7 174.78616 -0.28024
33 Torsion 4 2 1 8 53.83558 -0.30973
34 Torsion 4 2 1 9 -65.49317 -0.24990
35 Torsion 5 4 2 10 -161.97182 -0.17325
36 Torsion 6 4 2 10 29.51465 -0.18369
37 Torsion 7 1 2 10 -53.72551 0.04801
38 Torsion 8 1 2 10 -174.67609 0.01852
39 Torsion 9 1 2 10 65.99517 0.07835
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.86376 | 1.51543
3 Cl | 2 C | 3.63334 | 1.92268
4 C | 2 C | 2.74977 | 1.45512
5 H | 4 C | 2.05936 | 1.08977
6 H | 4 C | 2.05637 | 1.08818
7 H | 1 C | 2.07151 | 1.09620
8 H | 1 C | 2.07429 | 1.09767
9 H | 1 C | 2.07972 | 1.10054
10 H | 2 C | 2.06997 | 1.09538
------------------------------------------------------------------------------
number of included internuclear distances: 9
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 7 H | 111.23
2 C | 1 C | 8 H | 110.86
2 C | 1 C | 9 H | 109.21
7 H | 1 C | 8 H | 108.60
7 H | 1 C | 9 H | 108.50
8 H | 1 C | 9 H | 108.37
1 C | 2 C | 3 Cl | 107.52
1 C | 2 C | 4 C | 116.15
1 C | 2 C | 10 H | 112.29
3 Cl | 2 C | 4 C | 106.28
3 Cl | 2 C | 10 H | 100.52
4 C | 2 C | 10 H | 112.52
2 C | 4 C | 5 H | 120.01
2 C | 4 C | 6 H | 120.61
5 H | 4 C | 6 H | 118.40
------------------------------------------------------------------------------
number of included internuclear angles: 15
==============================================================================
Task times cpu: 826.0s wall: 826.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 826.9
Time prior to 1st pass: 827.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253338
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.7701699532 -7.32D+02 3.54D-07 2.58D-10 844.9
3.44D-07 2.53D-10
d= 0,ls=0.0,diis 2 -577.7701699528 3.61D-10 2.04D-07 9.48D-10 862.8
1.97D-07 9.41D-10
Total DFT energy = -577.770169952809
One electron energy = -1099.148189992833
Coulomb energy = 413.400192069194
Exchange-Corr. energy = -46.325329291007
Nuclear repulsion energy = 154.303157261837
Numeric. integr. density = 40.999988472924
Total iterative time = 35.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006723D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653564 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.958969D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565889 2 C s 31 0.451161 2 C s
39 0.093119 2 C s 43 -0.037510 2 C s
35 0.026414 2 C s 53 -0.026228 2 C dxx
56 -0.025616 2 C dyy 58 -0.025217 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.919133D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565486 4 C s 97 0.451083 4 C s
105 0.068561 4 C s 101 0.037242 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894710D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565765 1 C s 2 0.451067 1 C s
10 0.070579 1 C s 6 0.035372 1 C s
Vector 5 Occ=1.000000D+00 E=-9.164697D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612431 3 Cl s 61 0.499589 3 Cl s
60 -0.326723 3 Cl s 59 -0.121743 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.991826D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.911632 3 Cl py 67 0.775612 3 Cl pz
65 0.290688 3 Cl px 69 0.245941 3 Cl py
70 0.209247 3 Cl pz 68 0.078426 3 Cl px
72 0.040508 3 Cl py 73 0.034459 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.980525D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.762796 3 Cl py 65 0.744803 3 Cl px
67 0.617442 3 Cl pz 69 -0.205720 3 Cl py
68 0.200870 3 Cl px 70 0.166522 3 Cl pz
72 -0.033596 3 Cl py 71 0.032794 3 Cl px
73 0.027186 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.979833D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.937330 3 Cl px 67 -0.731276 3 Cl pz
66 0.323292 3 Cl py 68 0.252789 3 Cl px
70 -0.197217 3 Cl pz 69 0.087190 3 Cl py
71 0.041242 3 Cl px 73 -0.032185 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.810228D-01
MO Center= 1.1D-01, 4.4D-02, -6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437765 3 Cl s 35 0.321948 2 C s
62 -0.243046 3 Cl s 101 0.181154 4 C s
64 0.156342 3 Cl s 6 0.153099 1 C s
61 -0.134535 3 Cl s 31 -0.109971 2 C s
30 -0.074699 2 C s 80 0.068431 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.929072D-01
MO Center= 8.0D-02, 1.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.558389 3 Cl s 62 -0.308057 3 Cl s
64 0.228347 3 Cl s 6 -0.202341 1 C s
101 -0.200394 4 C s 35 -0.171979 2 C s
61 -0.169842 3 Cl s 43 0.111123 2 C s
109 -0.088740 4 C s 60 0.082830 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.387011D-01
MO Center= -5.1D-01, -7.9D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341983 4 C s 6 0.336549 1 C s
2 -0.119931 1 C s 97 0.116935 4 C s
10 0.113384 1 C s 105 -0.107793 4 C s
36 -0.103442 2 C px 1 -0.081379 1 C s
146 0.080922 7 H s 96 0.079026 4 C s
Vector 12 Occ=1.000000D+00 E=-5.323123D-01
MO Center= -6.1D-02, -6.2D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328637 2 C s 101 -0.218416 4 C s
6 -0.161575 1 C s 63 -0.158596 3 Cl s
176 0.134018 10 H s 175 0.107448 10 H s
126 -0.105837 5 H s 31 -0.102621 2 C s
64 -0.102376 3 Cl s 103 0.094544 4 C py
Vector 13 Occ=1.000000D+00 E=-4.411276D-01
MO Center= 4.2D-02, -7.6D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.182013 4 C px 136 0.160309 6 H s
38 -0.149543 2 C pz 43 0.148657 2 C s
98 0.128967 4 C px 176 0.116751 10 H s
135 0.114292 6 H s 34 -0.102774 2 C pz
146 0.101574 7 H s 9 -0.098669 1 C pz
Vector 14 Occ=1.000000D+00 E=-4.079505D-01
MO Center= -5.7D-01, -2.0D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170152 1 C py 37 0.165917 2 C py
166 -0.158028 9 H s 64 -0.145776 3 Cl s
76 -0.144797 3 Cl pz 75 -0.137072 3 Cl py
4 0.119455 1 C py 63 -0.116223 3 Cl s
74 -0.112212 3 Cl px 9 0.108044 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.973599D-01
MO Center= -2.9D-01, -8.7D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186371 4 C py 126 -0.162007 5 H s
36 0.159142 2 C px 7 -0.141579 1 C px
156 0.140334 8 H s 99 0.127819 4 C py
125 -0.117609 5 H s 75 -0.116737 3 Cl py
38 0.109587 2 C pz 9 0.107720 1 C pz
Vector 16 Occ=1.000000D+00 E=-3.493451D-01
MO Center= -3.2D-01, -5.9D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.170236 2 C px 7 0.163973 1 C px
75 0.142833 3 Cl py 9 0.136497 1 C pz
102 0.133094 4 C px 136 0.130372 6 H s
40 -0.121471 2 C px 104 -0.120808 4 C pz
76 0.118019 3 Cl pz 32 -0.114230 2 C px
Vector 17 Occ=1.000000D+00 E=-3.396974D-01
MO Center= -8.8D-01, -2.2D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194997 1 C py 146 0.175588 7 H s
76 0.157601 3 Cl pz 156 -0.150108 8 H s
37 -0.145377 2 C py 4 0.139831 1 C py
12 0.135758 1 C py 43 -0.127747 2 C s
145 0.124098 7 H s 103 0.120776 4 C py
Vector 18 Occ=1.000000D+00 E=-3.318222D-01
MO Center= -5.1D-01, -2.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213072 3 Cl py 9 0.150612 1 C pz
166 -0.149372 9 H s 66 -0.135912 3 Cl py
38 -0.132071 2 C pz 102 -0.130377 4 C px
156 0.123945 8 H s 78 0.108253 3 Cl py
5 0.107684 1 C pz 176 0.107596 10 H s
Vector 19 Occ=1.000000D+00 E=-2.635316D-01
MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.351332 3 Cl px 76 0.286841 3 Cl pz
75 -0.272426 3 Cl py 77 0.227116 3 Cl px
65 -0.217759 3 Cl px 78 -0.184271 3 Cl py
79 0.181275 3 Cl pz 67 -0.178801 3 Cl pz
66 0.167538 3 Cl py 71 0.162650 3 Cl px
Vector 20 Occ=1.000000D+00 E=-2.560121D-01
MO Center= 4.6D-01, 8.8D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.400790 3 Cl px 76 -0.332599 3 Cl pz
77 0.265527 3 Cl px 65 -0.247945 3 Cl px
79 -0.221568 3 Cl pz 67 0.205638 3 Cl pz
71 0.185503 3 Cl px 75 0.160559 3 Cl py
73 -0.153808 3 Cl pz 176 -0.114993 10 H s
Vector 21 Occ=1.000000D+00 E=-2.007243D-01
MO Center= 5.3D-01, -9.3D-01, -5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.302278 4 C pz 108 0.301012 4 C pz
75 0.293336 3 Cl py 43 0.265190 2 C s
78 0.210288 3 Cl py 80 -0.196153 3 Cl s
107 0.194059 4 C py 103 0.192721 4 C py
100 0.191546 4 C pz 66 -0.179615 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.177146D-02
MO Center= 2.2D-01, 2.1D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.128172 2 C s 80 -1.485285 3 Cl s
45 0.703690 2 C py 46 0.585013 2 C pz
178 -0.527968 10 H s 39 0.451117 2 C s
83 0.445775 3 Cl pz 82 0.391230 3 Cl py
44 0.378432 2 C px 41 0.337956 2 C py
Vector 23 Occ=0.000000D+00 E=-1.950744D-02
MO Center= -5.1D-01, -1.0D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.494267 1 C s 168 -1.126752 9 H s
109 1.059878 4 C s 178 -1.015542 10 H s
128 -0.736337 5 H s 138 -0.734548 6 H s
43 -0.728576 2 C s 44 0.713337 2 C px
46 -0.655795 2 C pz 148 -0.550030 7 H s
Vector 24 Occ=0.000000D+00 E= 2.522257D-03
MO Center= -4.3D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.480741 10 H s 43 2.317941 2 C s
14 -1.799318 1 C s 128 1.572982 5 H s
158 1.141670 8 H s 46 -0.947457 2 C pz
109 -0.695792 4 C s 177 -0.558759 10 H s
45 0.546637 2 C py 39 0.317399 2 C s
Vector 25 Occ=0.000000D+00 E= 4.418182D-03
MO Center= -6.1D-02, -1.2D+00, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.247166 1 C s 109 -1.990494 4 C s
138 1.977391 6 H s 43 -1.393867 2 C s
148 -1.310209 7 H s 128 0.929510 5 H s
158 -0.918359 8 H s 168 -0.740500 9 H s
110 -0.627652 4 C px 44 0.486420 2 C px
Vector 26 Occ=0.000000D+00 E= 2.235157D-02
MO Center= -1.1D+00, -1.2D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.944257 9 H s 148 -2.142170 7 H s
158 -1.069012 8 H s 16 1.030286 1 C py
109 0.944781 4 C s 43 -0.939441 2 C s
44 -0.879860 2 C px 14 -0.873030 1 C s
80 0.772954 3 Cl s 17 0.671481 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.295147D-02
MO Center= -2.6D-01, -8.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.106054 2 C s 14 -4.491375 1 C s
109 -3.797441 4 C s 138 3.386960 6 H s
178 -2.864242 10 H s 128 -2.501930 5 H s
148 1.576681 7 H s 112 1.470433 4 C pz
46 -1.425951 2 C pz 15 -1.395459 1 C px
Vector 28 Occ=0.000000D+00 E= 4.222444D-02
MO Center= -9.4D-01, -6.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.600306 2 C s 128 3.571310 5 H s
148 3.360584 7 H s 158 -3.363324 8 H s
109 -3.231083 4 C s 138 -3.064284 6 H s
110 2.617430 4 C px 16 -1.756794 1 C py
44 -1.314894 2 C px 46 1.164360 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.262554D-02
MO Center= 8.2D-02, 9.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.098296 2 C s 109 -6.945442 4 C s
14 -5.143614 1 C s 168 -3.721638 9 H s
178 3.046310 10 H s 46 2.592385 2 C pz
158 2.494849 8 H s 17 -2.262796 1 C pz
45 -2.045172 2 C py 15 -1.945765 1 C px
Vector 30 Occ=0.000000D+00 E= 6.553113D-02
MO Center= -4.4D-01, -6.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.190884 2 C s 14 -7.623663 1 C s
109 -4.362563 4 C s 44 -3.819745 2 C px
15 -2.906426 1 C px 178 2.348406 10 H s
80 -2.159675 3 Cl s 46 2.086910 2 C pz
128 2.054171 5 H s 110 2.007461 4 C px
Vector 31 Occ=0.000000D+00 E= 6.742699D-02
MO Center= -3.7D-01, -8.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.336137 2 C s 109 -6.882874 4 C s
14 -6.761840 1 C s 45 -4.228415 2 C py
158 2.370618 8 H s 16 2.204565 1 C py
111 -2.115951 4 C py 44 -1.800620 2 C px
178 1.783472 10 H s 110 1.598830 4 C px
Vector 32 Occ=0.000000D+00 E= 8.131695D-02
MO Center= -7.7D-03, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.810675 2 C s 14 -8.734571 1 C s
109 -6.896955 4 C s 15 -2.970359 1 C px
46 2.837722 2 C pz 178 2.803816 10 H s
138 -2.443283 6 H s 110 2.253602 4 C px
111 -2.210633 4 C py 45 -2.189776 2 C py
Vector 33 Occ=0.000000D+00 E= 8.737215D-02
MO Center= 7.4D-03, -4.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.837173 4 C s 44 -4.186483 2 C px
45 4.199198 2 C py 14 -3.854536 1 C s
43 -2.497344 2 C s 128 -1.930027 5 H s
105 1.445547 4 C s 158 1.363561 8 H s
16 -1.280145 1 C py 138 1.159669 6 H s
Vector 34 Occ=0.000000D+00 E= 1.033601D-01
MO Center= -1.9D-01, -1.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.502691 4 C s 43 -9.286529 2 C s
46 -6.163873 2 C pz 14 -5.902534 1 C s
44 -4.829375 2 C px 45 4.759702 2 C py
80 4.370188 3 Cl s 111 3.508391 4 C py
15 -3.373369 1 C px 158 -2.890219 8 H s
Vector 35 Occ=0.000000D+00 E= 1.049971D-01
MO Center= 2.8D-01, -3.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.262580 1 C s 109 -6.240029 4 C s
44 5.715479 2 C px 111 -3.796847 4 C py
112 3.072526 4 C pz 128 -2.760797 5 H s
15 2.453101 1 C px 46 -2.292508 2 C pz
45 -2.229815 2 C py 178 -2.048859 10 H s
Vector 36 Occ=0.000000D+00 E= 1.077812D-01
MO Center= -6.1D-01, -4.8D-02, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.600174 1 C s 43 -9.361665 2 C s
45 -4.603131 2 C py 80 4.171473 3 Cl s
168 -2.362847 9 H s 83 -1.698839 3 Cl pz
178 1.642060 10 H s 138 -1.612838 6 H s
15 1.523593 1 C px 46 -1.297769 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.107392D-01
MO Center= 4.6D-01, 3.4D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.175976 2 C s 80 -7.063979 3 Cl s
109 -4.716424 4 C s 46 3.882070 2 C pz
138 -2.740102 6 H s 105 -2.638347 4 C s
82 2.226590 3 Cl py 17 -2.124276 1 C pz
83 2.120507 3 Cl pz 148 -1.928052 7 H s
Vector 38 Occ=0.000000D+00 E= 1.150335D-01
MO Center= 4.8D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.548867 4 C s 43 -9.083810 2 C s
14 -8.419620 1 C s 44 -7.195898 2 C px
111 5.055170 4 C py 46 -2.870616 2 C pz
16 -2.738137 1 C py 80 2.740047 3 Cl s
15 -2.455645 1 C px 138 -2.093322 6 H s
Vector 39 Occ=0.000000D+00 E= 1.235320D-01
MO Center= -9.9D-02, -1.2D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.873193 1 C s 43 -10.802871 2 C s
128 -5.720016 5 H s 109 5.330038 4 C s
178 4.119301 10 H s 44 3.889882 2 C px
111 -2.509179 4 C py 158 -1.864286 8 H s
110 -1.846761 4 C px 112 1.604791 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.273109D-01
MO Center= -3.6D-01, -1.0D+00, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.757698 6 H s 14 4.714046 1 C s
158 -4.467205 8 H s 148 -3.302105 7 H s
110 -3.173967 4 C px 15 -3.078040 1 C px
128 2.866279 5 H s 109 -2.663732 4 C s
111 2.193200 4 C py 105 1.555157 4 C s
Vector 41 Occ=0.000000D+00 E= 1.366575D-01
MO Center= 5.0D-02, -5.2D-01, 2.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.927611 1 C s 109 -12.573664 4 C s
44 9.170458 2 C px 15 5.464150 1 C px
46 -5.315027 2 C pz 178 -4.581468 10 H s
111 -3.804071 4 C py 148 3.663362 7 H s
112 3.490434 4 C pz 43 -3.073930 2 C s
Vector 42 Occ=0.000000D+00 E= 1.398179D-01
MO Center= -4.4D-01, -9.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.401042 2 C s 14 -20.410686 1 C s
138 6.896168 6 H s 128 -6.478443 5 H s
15 -5.612239 1 C px 110 -5.167820 4 C px
178 -4.396145 10 H s 112 3.645435 4 C pz
109 -3.513447 4 C s 158 2.079320 8 H s
Vector 43 Occ=0.000000D+00 E= 1.467987D-01
MO Center= -1.5D+00, -3.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.341258 4 C s 43 -8.959185 2 C s
168 6.742467 9 H s 110 -6.339560 4 C px
148 -5.983928 7 H s 46 -5.916031 2 C pz
16 5.182479 1 C py 138 5.192586 6 H s
128 -4.107515 5 H s 178 -3.623661 10 H s
Vector 44 Occ=0.000000D+00 E= 1.530446D-01
MO Center= -1.4D+00, -3.7D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.552036 2 C s 109 -18.065439 4 C s
14 -17.057845 1 C s 158 -7.166112 8 H s
80 -6.517430 3 Cl s 44 -5.130572 2 C px
17 5.051261 1 C pz 168 4.651845 9 H s
148 4.471234 7 H s 110 4.060949 4 C px
Vector 45 Occ=0.000000D+00 E= 1.636448D-01
MO Center= -6.2D-01, -3.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.232092 2 C s 109 -14.557497 4 C s
14 -10.165961 1 C s 45 -5.057089 2 C py
46 4.823553 2 C pz 178 4.297032 10 H s
111 -3.431142 4 C py 158 2.549685 8 H s
128 -2.240874 5 H s 138 2.064439 6 H s
Vector 46 Occ=0.000000D+00 E= 1.784101D-01
MO Center= -3.5D-01, -5.5D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.741910 1 C s 43 -12.646607 2 C s
44 10.090925 2 C px 109 -6.431879 4 C s
45 -5.515094 2 C py 15 4.803562 1 C px
80 3.573809 3 Cl s 112 3.311663 4 C pz
128 -3.175569 5 H s 127 -2.931418 5 H s
Vector 47 Occ=0.000000D+00 E= 1.914457D-01
MO Center= -7.0D-01, -6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.654271 2 C s 109 -21.286627 4 C s
14 -18.461755 1 C s 110 8.534516 4 C px
46 7.317080 2 C pz 44 -5.723621 2 C px
45 -5.325296 2 C py 138 -5.288174 6 H s
80 -5.239007 3 Cl s 15 -4.604581 1 C px
Vector 48 Occ=0.000000D+00 E= 2.151325D-01
MO Center= 3.4D-01, -4.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.936551 4 C s 80 -18.204937 3 Cl s
45 9.871493 2 C py 43 -6.318620 2 C s
46 4.820870 2 C pz 82 4.106393 3 Cl py
111 4.047618 4 C py 168 3.959646 9 H s
83 3.797472 3 Cl pz 64 3.494742 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.326624D-01
MO Center= 1.8D-01, -6.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.645775 2 C s 109 -12.339409 4 C s
44 7.607277 2 C px 80 -6.474121 3 Cl s
111 -5.282937 4 C py 128 -4.563111 5 H s
112 4.163763 4 C pz 16 3.418572 1 C py
45 -3.380834 2 C py 110 -2.904488 4 C px
Vector 50 Occ=0.000000D+00 E= 2.500691D-01
MO Center= -5.5D-01, -3.7D-02, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.056560 2 C s 14 -23.737783 1 C s
109 -10.671093 4 C s 10 -7.836458 1 C s
39 7.210894 2 C s 178 -5.822872 10 H s
177 -3.922783 10 H s 148 3.590112 7 H s
105 -3.338048 4 C s 157 3.235231 8 H s
Vector 51 Occ=0.000000D+00 E= 2.537517D-01
MO Center= -3.9D-02, -8.9D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.669019 4 C s 110 -9.684714 4 C px
14 -8.233333 1 C s 46 -6.929190 2 C pz
138 6.234763 6 H s 43 -5.722258 2 C s
45 4.799883 2 C py 15 -4.450348 1 C px
137 3.668779 6 H s 111 3.584388 4 C py
Vector 52 Occ=0.000000D+00 E= 2.939764D-01
MO Center= -6.3D-01, -2.6D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.955776 2 C s 109 -19.377544 4 C s
80 -17.366299 3 Cl s 46 7.067465 2 C pz
14 5.803540 1 C s 157 -5.025664 8 H s
177 -4.813766 10 H s 111 -4.171744 4 C py
110 3.690891 4 C px 167 -3.479153 9 H s
Vector 53 Occ=0.000000D+00 E= 3.537476D-01
MO Center= -3.4D-01, -1.8D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.126677 2 C s 10 5.854202 1 C s
105 -5.397459 4 C s 14 4.704869 1 C s
44 3.279859 2 C px 109 2.975951 4 C s
110 -2.774187 4 C px 80 2.327071 3 Cl s
167 -2.255432 9 H s 46 -2.034041 2 C pz
Vector 54 Occ=0.000000D+00 E= 3.594820D-01
MO Center= 3.7D-01, 4.1D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.603933 2 C s 80 -5.637702 3 Cl s
105 -5.274870 4 C s 46 3.770934 2 C pz
109 -3.516757 4 C s 14 -2.810253 1 C s
44 -2.525149 2 C px 10 -2.451239 1 C s
82 2.352252 3 Cl py 101 1.883873 4 C s
Vector 55 Occ=0.000000D+00 E= 3.828818D-01
MO Center= 4.6D-01, 8.8D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.003485 2 C s 109 -5.641584 4 C s
39 -5.537988 2 C s 14 -4.287530 1 C s
64 3.652913 3 Cl s 46 -3.236491 2 C pz
178 -3.210787 10 H s 105 2.768147 4 C s
44 2.299513 2 C px 138 2.204575 6 H s
Vector 56 Occ=0.000000D+00 E= 3.938260D-01
MO Center= -3.2D-01, -3.8D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.299207 4 C s 43 15.829271 2 C s
45 -4.217014 2 C py 110 3.782169 4 C px
46 3.674177 2 C pz 10 -3.508345 1 C s
157 -2.853073 8 H s 158 -2.677086 8 H s
17 2.525843 1 C pz 128 2.507141 5 H s
Vector 57 Occ=0.000000D+00 E= 3.973737D-01
MO Center= -5.7D-01, -8.1D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.840334 1 C s 43 4.682711 2 C s
128 4.473843 5 H s 80 -4.107072 3 Cl s
110 4.057066 4 C px 39 -3.761320 2 C s
138 -3.543643 6 H s 112 -3.424642 4 C pz
147 -3.239874 7 H s 44 -3.133622 2 C px
Vector 58 Occ=0.000000D+00 E= 4.131869D-01
MO Center= 9.8D-03, 4.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.476605 1 C s 43 -7.959409 2 C s
109 6.097064 4 C s 39 4.992408 2 C s
10 -4.234523 1 C s 46 -3.127232 2 C pz
105 -2.637994 4 C s 44 2.511859 2 C px
64 -2.109017 3 Cl s 178 -2.115007 10 H s
Vector 59 Occ=0.000000D+00 E= 4.268621D-01
MO Center= -3.4D-01, 8.4D-02, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.900688 4 C s 14 8.447276 1 C s
10 -5.300926 1 C s 44 4.568862 2 C px
105 2.530776 4 C s 15 2.075677 1 C px
45 -1.847432 2 C py 64 1.729830 3 Cl s
40 -1.665715 2 C px 16 1.617484 1 C py
Vector 60 Occ=0.000000D+00 E= 4.354621D-01
MO Center= 4.3D-02, 3.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.424770 4 C s 39 6.245017 2 C s
43 4.003308 2 C s 109 2.995983 4 C s
14 -2.826014 1 C s 177 -1.914794 10 H s
10 -1.882261 1 C s 101 1.810011 4 C s
178 -1.744431 10 H s 80 -1.707143 3 Cl s
Vector 61 Occ=0.000000D+00 E= 4.429716D-01
MO Center= 4.4D-01, 7.3D-03, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.181357 1 C s 43 -12.749871 2 C s
44 4.718508 2 C px 109 4.067072 4 C s
15 2.849766 1 C px 46 -2.831008 2 C pz
39 2.586785 2 C s 80 2.454470 3 Cl s
105 2.440620 4 C s 178 -1.995322 10 H s
Vector 62 Occ=0.000000D+00 E= 4.479827D-01
MO Center= -1.8D-01, -5.8D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.322134 2 C s 109 -8.226390 4 C s
80 -6.523179 3 Cl s 39 -5.134347 2 C s
14 -4.148866 1 C s 46 4.146989 2 C pz
111 -3.374587 4 C py 45 -2.873337 2 C py
128 -1.973328 5 H s 127 -1.938077 5 H s
Vector 63 Occ=0.000000D+00 E= 4.560850D-01
MO Center= 3.9D-02, 3.5D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.608082 1 C s 46 5.115491 2 C pz
109 -4.705445 4 C s 39 -4.631329 2 C s
178 3.785597 10 H s 43 -3.678837 2 C s
45 -3.065609 2 C py 105 2.818504 4 C s
177 2.784412 10 H s 10 2.677945 1 C s
Vector 64 Occ=0.000000D+00 E= 4.756085D-01
MO Center= 4.1D-01, -1.2D+00, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.364296 1 C s 105 -4.125659 4 C s
46 4.008183 2 C pz 39 -3.889200 2 C s
43 3.526317 2 C s 138 -3.309093 6 H s
80 -3.136098 3 Cl s 109 2.602911 4 C s
110 2.527404 4 C px 178 2.044045 10 H s
Vector 65 Occ=0.000000D+00 E= 4.922521D-01
MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.499343 2 C s 43 7.963780 2 C s
10 -6.953735 1 C s 105 -3.501796 4 C s
80 -3.071709 3 Cl s 16 -3.014728 1 C py
110 2.722665 4 C px 35 -2.504081 2 C s
109 -2.426094 4 C s 177 -2.436137 10 H s
Vector 66 Occ=0.000000D+00 E= 4.981959D-01
MO Center= -3.4D-01, -8.7D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.468265 4 C s 43 5.575371 2 C s
80 -5.180108 3 Cl s 10 4.947461 1 C s
109 -3.378843 4 C s 64 2.801173 3 Cl s
101 -2.270244 4 C s 110 2.093834 4 C px
168 2.062359 9 H s 127 -2.049110 5 H s
Vector 67 Occ=0.000000D+00 E= 5.124633D-01
MO Center= 4.6D-01, -8.6D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.357918 1 C s 43 -10.238460 2 C s
39 8.442924 2 C s 105 4.024239 4 C s
10 -3.772767 1 C s 44 2.460800 2 C px
35 -2.220827 2 C s 106 2.115747 4 C px
137 -2.013144 6 H s 15 1.835199 1 C px
Vector 68 Occ=0.000000D+00 E= 5.166668D-01
MO Center= -7.8D-01, -6.7D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.562119 2 C s 10 -6.142156 1 C s
14 -4.381003 1 C s 105 3.158565 4 C s
13 2.763313 1 C pz 80 -2.704359 3 Cl s
167 2.469699 9 H s 147 2.326278 7 H s
158 2.214720 8 H s 168 -2.101097 9 H s
Vector 69 Occ=0.000000D+00 E= 5.252435D-01
MO Center= -9.2D-01, 5.2D-02, -7.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.768330 2 C s 10 -4.436536 1 C s
105 -3.978130 4 C s 14 -3.454844 1 C s
39 3.417123 2 C s 148 -3.401582 7 H s
177 -2.608055 10 H s 147 2.350671 7 H s
15 -2.279109 1 C px 12 -2.095968 1 C py
Vector 70 Occ=0.000000D+00 E= 5.340566D-01
MO Center= 2.2D-01, -4.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.177026 2 C s 80 -5.344833 3 Cl s
109 -3.097197 4 C s 44 3.007978 2 C px
105 2.445030 4 C s 137 -2.318165 6 H s
46 2.059433 2 C pz 10 -2.016620 1 C s
14 1.906448 1 C s 39 1.904475 2 C s
Vector 71 Occ=0.000000D+00 E= 5.415788D-01
MO Center= -9.9D-01, -3.5D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.903982 2 C s 109 -7.709429 4 C s
39 5.363947 2 C s 105 -4.806047 4 C s
110 3.076967 4 C px 11 -2.877437 1 C px
64 -2.702416 3 Cl s 167 -2.641221 9 H s
12 -2.581665 1 C py 46 2.497322 2 C pz
Vector 72 Occ=0.000000D+00 E= 5.470514D-01
MO Center= -8.8D-01, -2.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.453378 2 C s 14 -6.719284 1 C s
109 -6.584696 4 C s 80 5.588953 3 Cl s
10 -4.949909 1 C s 64 -4.973688 3 Cl s
39 -3.570076 2 C s 44 -3.554509 2 C px
15 -3.402925 1 C px 128 3.001676 5 H s
Vector 73 Occ=0.000000D+00 E= 5.567910D-01
MO Center= -1.9D-01, -3.9D-01, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.953516 2 C s 14 -17.933333 1 C s
39 11.343623 2 C s 109 -10.802715 4 C s
10 -6.102727 1 C s 177 -5.869788 10 H s
105 -4.329308 4 C s 80 -4.102356 3 Cl s
64 -3.763270 3 Cl s 178 -2.724393 10 H s
Vector 74 Occ=0.000000D+00 E= 5.840932D-01
MO Center= 6.0D-01, -1.3D+00, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.718655 1 C s 110 -5.520036 4 C px
39 5.476495 2 C s 43 -5.409467 2 C s
44 5.186153 2 C px 46 -4.864314 2 C pz
137 4.720128 6 H s 127 -4.255682 5 H s
177 -3.379352 10 H s 106 -3.217859 4 C px
Vector 75 Occ=0.000000D+00 E= 5.891172D-01
MO Center= -7.0D-01, -2.0D-01, -2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.258694 2 C s 109 -16.485834 4 C s
10 7.604546 1 C s 64 -6.856388 3 Cl s
14 6.757654 1 C s 157 -4.959352 8 H s
45 -4.132624 2 C py 167 -3.546541 9 H s
111 -2.988892 4 C py 147 -2.758529 7 H s
Vector 76 Occ=0.000000D+00 E= 6.147207D-01
MO Center= -1.4D-01, -2.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.741766 2 C s 80 -11.867143 3 Cl s
105 -8.871173 4 C s 39 7.474433 2 C s
10 5.928499 1 C s 45 4.336102 2 C py
107 -3.984812 4 C py 46 3.940527 2 C pz
157 -3.813648 8 H s 41 -3.579360 2 C py
Vector 77 Occ=0.000000D+00 E= 6.500549D-01
MO Center= 2.3D-02, -5.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.662395 2 C s 109 -14.813523 4 C s
39 -11.085020 2 C s 105 8.018286 4 C s
80 -5.901573 3 Cl s 14 5.292026 1 C s
10 -4.387071 1 C s 46 4.151824 2 C pz
111 -3.746182 4 C py 110 3.707222 4 C px
Vector 78 Occ=0.000000D+00 E= 6.643463D-01
MO Center= -4.9D-01, -5.1D-01, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.377913 2 C s 39 -14.414801 2 C s
14 -10.865175 1 C s 10 10.546938 1 C s
109 -10.012584 4 C s 40 4.081208 2 C px
35 3.770661 2 C s 44 -3.427980 2 C px
105 2.871352 4 C s 11 2.837527 1 C px
Vector 79 Occ=0.000000D+00 E= 7.094672D-01
MO Center= -2.1D-01, 1.6D-02, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.495665 2 C s 39 -12.552711 2 C s
14 -11.087866 1 C s 10 7.058696 1 C s
105 4.762085 4 C s 109 -4.610754 4 C s
35 3.482190 2 C s 11 2.468342 1 C px
15 -2.426236 1 C px 58 2.045134 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.283975D-01
MO Center= -1.6D-01, -6.1D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.101088 2 C s 14 4.066614 1 C s
105 -3.814110 4 C s 109 3.606858 4 C s
43 -2.531002 2 C s 106 -2.135567 4 C px
80 -2.085689 3 Cl s 136 1.748449 6 H s
12 1.735886 1 C py 147 -1.718463 7 H s
Vector 81 Occ=0.000000D+00 E= 7.551487D-01
MO Center= -3.3D-01, -2.5D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.617506 1 C s 10 5.400809 1 C s
39 -3.332100 2 C s 6 -1.861479 1 C s
80 1.806277 3 Cl s 105 -1.664862 4 C s
110 -1.519187 4 C px 11 1.442060 1 C px
46 -1.388883 2 C pz 109 1.236867 4 C s
Vector 82 Occ=0.000000D+00 E= 7.675961D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.960607 2 C s 39 -11.409393 2 C s
64 8.763572 3 Cl s 80 -6.603418 3 Cl s
10 5.111809 1 C s 14 -4.431674 1 C s
63 -3.278663 3 Cl s 35 3.091889 2 C s
105 -1.981305 4 C s 90 -1.970527 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 8.222706D-01
MO Center= -7.6D-01, -5.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.739567 2 C s 80 -2.694408 3 Cl s
109 -1.921440 4 C s 44 1.639577 2 C px
40 -1.517091 2 C px 106 1.406259 4 C px
136 -1.343604 6 H s 42 -1.228808 2 C pz
64 1.182214 3 Cl s 14 1.169845 1 C s
Vector 84 Occ=0.000000D+00 E= 8.680097D-01
MO Center= 6.9D-02, -1.4D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.939239 4 C px 40 -2.002477 2 C px
136 -1.619957 6 H s 14 1.473401 1 C s
44 1.467582 2 C px 39 1.457830 2 C s
110 -1.464110 4 C px 108 -1.410000 4 C pz
138 1.323723 6 H s 126 1.204810 5 H s
Vector 85 Occ=0.000000D+00 E= 8.898380D-01
MO Center= 1.9D-01, -9.7D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.587698 2 C s 109 -7.083094 4 C s
10 -4.856403 1 C s 105 4.329308 4 C s
39 -3.701768 2 C s 64 3.438589 3 Cl s
80 -2.541464 3 Cl s 42 -2.513185 2 C pz
40 -1.877286 2 C px 46 1.615163 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.317459D-01
MO Center= -4.8D-01, -4.1D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.189555 2 C s 42 4.398047 2 C pz
40 -3.461440 2 C px 105 -3.225803 4 C s
41 -3.080085 2 C py 10 -2.571859 1 C s
106 2.375992 4 C px 176 2.329939 10 H s
177 2.235767 10 H s 11 -2.092626 1 C px
Vector 87 Occ=0.000000D+00 E= 9.447339D-01
MO Center= -4.4D-01, -7.0D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.241503 2 C s 43 -4.356786 2 C s
105 -3.837599 4 C s 14 2.852497 1 C s
109 2.509982 4 C s 46 -2.384591 2 C pz
10 -2.252040 1 C s 41 -2.114253 2 C py
110 -2.059997 4 C px 64 1.917197 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.708305D-01
MO Center= 1.4D-01, -6.2D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.968780 3 Cl s 39 -5.414246 2 C s
14 -2.846669 1 C s 63 -2.114622 3 Cl s
35 2.055618 2 C s 41 -1.609645 2 C py
177 1.577926 10 H s 58 1.430073 2 C dzz
78 -1.329256 3 Cl py 107 -1.281242 4 C py
Vector 89 Occ=0.000000D+00 E= 9.992622D-01
MO Center= -6.0D-01, -5.1D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.417276 2 C s 105 -5.077323 4 C s
39 3.848475 2 C s 109 -2.195979 4 C s
80 -1.848035 3 Cl s 12 -1.837331 1 C py
14 -1.654642 1 C s 101 1.588269 4 C s
64 -1.464267 3 Cl s 46 1.418941 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.016471D+00
MO Center= -3.1D-01, -9.4D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.647353 1 C s 109 -2.433293 4 C s
10 -1.909202 1 C s 12 -1.867245 1 C py
41 1.742148 2 C py 64 1.598368 3 Cl s
40 -1.524291 2 C px 146 1.526434 7 H s
43 -1.375806 2 C s 128 1.155858 5 H s
Vector 91 Occ=0.000000D+00 E= 1.079657D+00
MO Center= -9.4D-01, -4.0D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.188673 1 C pz 42 -4.148258 2 C pz
39 -3.477175 2 C s 10 3.335841 1 C s
43 -2.524025 2 C s 14 2.175219 1 C s
64 2.041842 3 Cl s 35 1.865915 2 C s
166 1.840909 9 H s 17 -1.785972 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.100391D+00
MO Center= -7.4D-01, -4.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.848477 2 C s 39 6.195633 2 C s
14 -5.234460 1 C s 105 -4.255072 4 C s
41 -3.239355 2 C py 64 -2.867137 3 Cl s
44 -2.731135 2 C px 40 2.363215 2 C px
107 -1.919402 4 C py 12 1.877767 1 C py
Vector 93 Occ=0.000000D+00 E= 1.112782D+00
MO Center= -5.7D-01, -7.5D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.105168 2 C s 109 -4.581397 4 C s
10 -4.050015 1 C s 64 -3.918733 3 Cl s
41 3.586425 2 C py 46 3.164765 2 C pz
45 -2.384542 2 C py 105 -2.244884 4 C s
101 2.122143 4 C s 119 2.083554 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.123875D+00
MO Center= -3.0D-01, -6.9D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.750075 2 C s 39 -4.903063 2 C s
14 -3.501969 1 C s 109 -3.401849 4 C s
41 3.029428 2 C py 42 -2.410960 2 C pz
12 -2.183520 1 C py 35 1.753275 2 C s
45 -1.518287 2 C py 64 1.410347 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.151083D+00
MO Center= -4.8D-01, -5.9D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.351898 4 C s 10 -3.854111 1 C s
101 -3.578836 4 C s 46 -2.580941 2 C pz
119 -2.403419 4 C dxx 124 -2.406502 4 C dzz
6 1.875855 1 C s 39 1.682921 2 C s
43 -1.673351 2 C s 122 -1.628117 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.182569D+00
MO Center= -3.6D-01, -7.9D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.481047 2 C s 105 -10.846334 4 C s
39 9.792114 2 C s 10 -5.055806 1 C s
14 -5.025437 1 C s 107 -4.137854 4 C py
109 -3.626099 4 C s 101 3.052341 4 C s
80 -2.880554 3 Cl s 64 -2.492172 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.194453D+00
MO Center= -5.8D-01, -5.9D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.498455 1 C s 105 -5.203566 4 C s
11 3.052214 1 C px 6 -2.744945 1 C s
40 2.706264 2 C px 43 2.660256 2 C s
29 -2.633861 1 C dzz 157 -1.844428 8 H s
27 -1.827333 1 C dyy 101 1.728828 4 C s
Vector 98 Occ=0.000000D+00 E= 1.225416D+00
MO Center= -1.2D-01, -6.9D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.273893 2 C s 10 -4.974223 1 C s
109 -4.761417 4 C s 40 -4.265097 2 C px
11 -3.081081 1 C px 105 2.853841 4 C s
39 -2.248877 2 C s 107 2.054825 4 C py
110 2.001704 4 C px 53 1.859119 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.255252D+00
MO Center= -8.1D-01, -5.5D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.191977 4 C s 109 -5.984714 4 C s
39 -4.426416 2 C s 41 3.914650 2 C py
10 -3.881685 1 C s 43 2.660829 2 C s
106 -2.625322 4 C px 107 2.403846 4 C py
45 -2.372807 2 C py 64 -1.968294 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.257486D+00
MO Center= -6.1D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.240859 2 C s 14 -4.076189 1 C s
109 -3.264717 4 C s 39 -3.023620 2 C s
35 2.585192 2 C s 58 2.328710 2 C dzz
80 -2.068405 3 Cl s 44 -2.057434 2 C px
40 1.875808 2 C px 107 -1.763884 4 C py
Vector 101 Occ=0.000000D+00 E= 1.302733D+00
MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.184633 2 C s 14 3.936944 1 C s
40 -2.618044 2 C px 119 2.360609 4 C dxx
10 -2.218570 1 C s 136 -2.192197 6 H s
101 2.020628 4 C s 11 1.749305 1 C px
122 1.578871 4 C dyy 27 1.314144 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.320351D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.727564 2 C s 109 2.280235 4 C s
43 -2.156024 2 C s 40 -2.090735 2 C px
6 -1.657622 1 C s 24 -1.610209 1 C dxx
58 -1.562415 2 C dzz 10 1.475024 1 C s
64 -1.379319 3 Cl s 25 1.147591 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.350696D+00
MO Center= -5.1D-01, -6.0D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.171340 2 C s 39 -4.412171 2 C s
146 -3.094607 7 H s 101 2.815494 4 C s
119 2.813156 4 C dxx 41 2.632574 2 C py
177 -2.502185 10 H s 14 -2.451386 1 C s
27 2.301225 1 C dyy 42 -2.283069 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.369736D+00
MO Center= -3.3D-01, -8.2D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.149190 2 C s 39 -7.071035 2 C s
109 -5.103906 4 C s 14 -5.023017 1 C s
40 3.783633 2 C px 35 3.138881 2 C s
80 -2.930550 3 Cl s 56 2.860505 2 C dyy
6 2.776619 1 C s 29 2.654905 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.388809D+00
MO Center= -4.1D-01, -1.1D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.830261 2 C s 39 7.736858 2 C s
109 -6.378119 4 C s 177 -3.766208 10 H s
80 -2.608514 3 Cl s 40 -2.558587 2 C px
10 -2.454012 1 C s 14 -2.451597 1 C s
28 -1.716782 1 C dyz 24 -1.548144 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.395671D+00
MO Center= 3.1D-01, -1.3D+00, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.582448 2 C s 10 -4.738958 1 C s
43 -4.245227 2 C s 109 4.027343 4 C s
137 -2.895333 6 H s 35 -2.247980 2 C s
106 2.201283 4 C px 146 -2.116550 7 H s
136 -1.969750 6 H s 56 -1.917312 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.412928D+00
MO Center= -7.8D-01, -9.2D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.701184 4 C s 105 4.621359 4 C s
156 2.997849 8 H s 101 -2.622244 4 C s
166 -2.633422 9 H s 13 -2.599345 1 C pz
126 2.599592 5 H s 122 -2.579442 4 C dyy
43 2.489970 2 C s 28 2.367281 1 C dyz
Vector 108 Occ=0.000000D+00 E= 1.425934D+00
MO Center= 3.3D-02, -1.2D+00, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.287770 2 C s 10 -5.473120 1 C s
109 -4.974936 4 C s 105 4.622786 4 C s
80 -3.463808 3 Cl s 39 -2.658619 2 C s
6 2.499090 1 C s 29 2.406999 1 C dzz
166 -2.402739 9 H s 127 -2.206690 5 H s
Vector 109 Occ=0.000000D+00 E= 1.445998D+00
MO Center= -7.5D-01, -5.9D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.383650 1 C s 6 -5.944959 1 C s
29 -4.969463 1 C dzz 39 -4.277561 2 C s
105 3.901176 4 C s 27 -3.680722 1 C dyy
24 -3.610843 1 C dxx 156 3.300154 8 H s
166 3.091564 9 H s 14 -3.010605 1 C s
Vector 110 Occ=0.000000D+00 E= 1.491469D+00
MO Center= -5.7D-01, -4.9D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.031977 2 C s 105 -8.749596 4 C s
109 7.995918 4 C s 43 -6.961548 2 C s
10 -6.236780 1 C s 14 -4.042428 1 C s
157 3.193359 8 H s 53 -2.690562 2 C dxx
35 -2.519846 2 C s 110 -2.528068 4 C px
Vector 111 Occ=0.000000D+00 E= 1.509406D+00
MO Center= -5.3D-01, -4.8D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.008560 2 C s 10 -7.356335 1 C s
43 -5.827412 2 C s 56 -3.194858 2 C dyy
26 -2.828337 1 C dxz 35 -2.805658 2 C s
58 -2.619110 2 C dzz 55 -2.156219 2 C dxz
109 2.152323 4 C s 105 2.121225 4 C s
Vector 112 Occ=0.000000D+00 E= 1.530148D+00
MO Center= -9.7D-01, -3.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.267859 2 C s 105 -8.750953 4 C s
43 5.831266 2 C s 10 4.492696 1 C s
80 -3.177576 3 Cl s 157 -2.845647 8 H s
54 -2.627740 2 C dxy 177 -2.581713 10 H s
14 2.334206 1 C s 41 -2.323312 2 C py
Vector 113 Occ=0.000000D+00 E= 1.545521D+00
MO Center= -8.0D-01, -3.8D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.634184 2 C s 43 -12.972640 2 C s
14 10.299078 1 C s 10 -6.879566 1 C s
35 -6.131312 2 C s 58 -4.865874 2 C dzz
6 4.721808 1 C s 176 4.668312 10 H s
56 -3.838578 2 C dyy 53 -3.528681 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.642927D+00
MO Center= -2.4D-01, -7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.402824 2 C s 109 -5.251397 4 C s
136 5.274298 6 H s 119 -4.602284 4 C dxx
176 -4.259526 10 H s 64 -3.955640 3 Cl s
57 -3.396249 2 C dyz 101 -3.253481 4 C s
10 -2.744841 1 C s 27 2.680815 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.686159D+00
MO Center= -4.3D-02, -4.8D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.640340 1 C s 126 -4.633055 5 H s
80 -3.859640 3 Cl s 64 3.592000 3 Cl s
53 -3.511623 2 C dxx 6 3.477082 1 C s
101 3.490460 4 C s 54 3.464307 2 C dxy
123 -3.397247 4 C dyz 39 2.683848 2 C s
Vector 116 Occ=0.000000D+00 E= 1.758280D+00
MO Center= 4.0D-01, 6.0D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.081398 3 Cl s 39 -6.406550 2 C s
80 -5.565179 3 Cl s 95 -4.639113 3 Cl dzz
90 -4.600246 3 Cl dxx 93 -4.620741 3 Cl dyy
35 3.156368 2 C s 53 2.852648 2 C dxx
109 2.770613 4 C s 58 2.537383 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.243387D+00
MO Center= 4.6D-01, 8.9D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.265270 4 C s 43 -1.777885 2 C s
14 -1.425913 1 C s 75 1.428341 3 Cl py
74 -1.399883 3 Cl px 72 -1.267347 3 Cl py
71 1.252405 3 Cl px 78 -0.927077 3 Cl py
77 0.856558 3 Cl px 76 -0.739495 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.258266D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.505437 2 C s 39 -2.589201 2 C s
76 1.512752 3 Cl pz 14 -1.421833 1 C s
74 -1.423734 3 Cl px 73 -1.351839 3 Cl pz
71 1.256866 3 Cl px 80 -1.166837 3 Cl s
10 1.001202 1 C s 109 -1.001969 4 C s
Vector 119 Occ=0.000000D+00 E= 2.329801D+00
MO Center= 4.8D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.733726 2 C s 39 3.162473 2 C s
14 -2.159701 1 C s 105 -2.114436 4 C s
10 -1.983267 1 C s 109 -1.668473 4 C s
85 1.175694 3 Cl dxy 6 0.861147 1 C s
46 0.825673 2 C pz 91 -0.750811 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.351095D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.136233 2 C s 105 -2.139311 4 C s
10 1.857023 1 C s 109 -1.673544 4 C s
14 1.322086 1 C s 80 -1.092446 3 Cl s
40 1.019647 2 C px 107 -0.958284 4 C py
46 0.935361 2 C pz 86 -0.834987 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.362561D+00
MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.788087 3 Cl s 109 -1.642438 4 C s
75 1.526612 3 Cl py 42 1.495942 2 C pz
39 1.439372 2 C s 76 1.266470 3 Cl pz
45 -1.147336 2 C py 72 -1.134486 3 Cl py
73 -0.928666 3 Cl pz 46 -0.768614 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.423634D+00
MO Center= 2.3D-01, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.750291 2 C s 40 -1.489924 2 C px
101 1.197044 4 C s 10 -1.152287 1 C s
126 -1.116023 5 H s 86 1.103347 3 Cl dxz
136 -1.062298 6 H s 156 1.032913 8 H s
43 0.980758 2 C s 109 -0.929585 4 C s
Vector 123 Occ=0.000000D+00 E= 2.460401D+00
MO Center= 4.0D-01, 7.3D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.899598 1 C s 43 -2.893643 2 C s
39 2.822757 2 C s 109 1.460005 4 C s
41 -1.220086 2 C py 46 1.206139 2 C pz
105 -1.072668 4 C s 177 1.020905 10 H s
42 0.958296 2 C pz 178 0.948297 10 H s
Vector 124 Occ=0.000000D+00 E= 2.575363D+00
MO Center= -9.3D-01, -1.3D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.343060 2 C s 109 -3.398525 4 C s
146 -2.658187 7 H s 156 2.302375 8 H s
176 2.306498 10 H s 13 -1.802487 1 C pz
42 1.775642 2 C pz 14 -1.670139 1 C s
39 -1.530436 2 C s 64 -1.349697 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.596765D+00
MO Center= 2.7D-01, 5.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.413733 3 Cl s 39 -3.915469 2 C s
43 -3.443371 2 C s 90 -1.752314 3 Cl dxx
63 -1.704278 3 Cl s 94 1.518876 3 Cl dyz
41 -1.351004 2 C py 88 -1.268479 3 Cl dyz
14 1.141187 1 C s 93 -1.122254 3 Cl dyy
Vector 126 Occ=0.000000D+00 E= 2.660413D+00
MO Center= -2.4D-01, -1.0D+00, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.127184 9 H s 14 2.628012 1 C s
109 -2.617612 4 C s 136 -2.507850 6 H s
64 -2.427989 3 Cl s 44 1.354134 2 C px
45 -1.189145 2 C py 13 1.147178 1 C pz
41 1.071127 2 C py 165 -1.021945 9 H s
Vector 127 Occ=0.000000D+00 E= 2.675953D+00
MO Center= 2.5D-01, -1.2D+00, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.504947 4 C s 126 3.043338 5 H s
64 2.469051 3 Cl s 136 1.691175 6 H s
80 -1.377480 3 Cl s 101 -1.221793 4 C s
128 -1.141557 5 H s 166 -1.135655 9 H s
108 -1.041567 4 C pz 45 1.008124 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707475D+00
MO Center= -1.9D-01, -9.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.411516 1 C s 126 1.982834 5 H s
101 -1.236670 4 C s 146 -1.229750 7 H s
176 -1.204957 10 H s 39 -1.185486 2 C s
104 -1.116215 4 C pz 14 -1.043036 1 C s
156 -1.036209 8 H s 119 -0.912777 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.772098D+00
MO Center= 4.5D-02, -7.6D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.466221 2 C s 136 2.720447 6 H s
146 -2.513317 7 H s 126 -2.263194 5 H s
176 2.131558 10 H s 106 -2.010368 4 C px
14 -1.935146 1 C s 12 1.814885 1 C py
110 1.664692 4 C px 166 1.535592 9 H s
Vector 130 Occ=0.000000D+00 E= 2.840950D+00
MO Center= -2.4D-01, -2.6D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.191517 10 H s 14 3.995524 1 C s
43 -3.163797 2 C s 42 2.118490 2 C pz
146 1.882313 7 H s 40 -1.745207 2 C px
44 1.628459 2 C px 166 1.593691 9 H s
41 -1.500928 2 C py 46 -1.489867 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.861402D+00
MO Center= -3.4D-01, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.592199 2 C s 14 4.548873 1 C s
136 3.222850 6 H s 156 2.889458 8 H s
176 -2.762496 10 H s 166 2.533151 9 H s
101 -2.505514 4 C s 126 2.127422 5 H s
35 1.751868 2 C s 109 1.683258 4 C s
Vector 132 Occ=0.000000D+00 E= 2.937082D+00
MO Center= -4.8D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.806344 8 H s 10 -2.441534 1 C s
126 -2.027421 5 H s 43 -1.732184 2 C s
166 1.642792 9 H s 105 1.413932 4 C s
14 1.367975 1 C s 123 -1.055892 4 C dyz
6 -0.976049 1 C s 164 -0.894785 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.021149D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.731463 7 H s 43 2.485880 2 C s
109 -1.981186 4 C s 136 -1.875534 6 H s
105 1.443874 4 C s 12 1.330201 1 C py
10 1.027143 1 C s 126 -0.906966 5 H s
25 -0.808111 1 C dxy 16 -0.752481 1 C py
Vector 134 Occ=0.000000D+00 E= 3.082422D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.455427 2 C s 166 -2.029357 9 H s
28 1.305220 1 C dyz 156 1.230923 8 H s
13 -1.189608 1 C pz 176 1.183049 10 H s
26 0.999423 1 C dxz 42 0.966474 2 C pz
80 -0.886980 3 Cl s 22 -0.838947 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.135730D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696774 2 C s 109 -1.424654 4 C s
14 -1.195926 1 C s 39 -1.201140 2 C s
156 1.121043 8 H s 146 -0.961235 7 H s
26 0.857428 1 C dxz 41 0.813094 2 C py
20 -0.746748 1 C dxz 27 0.669978 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.180557D+00
MO Center= 2.1D-01, -1.3D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.272411 2 C s 105 -2.248025 4 C s
126 2.170667 5 H s 123 1.480628 4 C dyz
156 1.216073 8 H s 121 1.079510 4 C dxz
117 -1.068474 4 C dyz 166 1.073642 9 H s
6 -1.056579 1 C s 146 0.950313 7 H s
Vector 137 Occ=0.000000D+00 E= 3.214252D+00
MO Center= 2.9D-01, -1.1D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.371935 1 C s 39 -2.789202 2 C s
176 -1.737268 10 H s 35 1.683899 2 C s
42 -1.589873 2 C pz 53 1.499203 2 C dxx
40 1.257948 2 C px 166 -1.101728 9 H s
123 1.086271 4 C dyz 64 1.049094 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.229935D+00
MO Center= 9.9D-02, -6.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.880108 2 C s 109 -2.323485 4 C s
39 -2.162757 2 C s 35 1.809406 2 C s
156 1.632237 8 H s 64 1.602536 3 Cl s
40 -1.586007 2 C px 41 -1.551161 2 C py
10 -1.457352 1 C s 57 -1.439852 2 C dyz
Vector 139 Occ=0.000000D+00 E= 3.295606D+00
MO Center= 5.2D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.948105 4 C s 10 -3.379070 1 C s
109 -1.547277 4 C s 137 1.272951 6 H s
39 -1.254710 2 C s 11 -1.121037 1 C px
41 1.123744 2 C py 107 1.103823 4 C py
106 -1.096727 4 C px 42 -1.085553 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.314834D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.688573 1 C s 39 -3.132035 2 C s
126 -2.658809 5 H s 11 2.573224 1 C px
43 -2.382456 2 C s 40 2.255198 2 C px
6 -1.965766 1 C s 101 1.893236 4 C s
109 1.891123 4 C s 27 -1.706071 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.353435D+00
MO Center= 2.4D-01, -1.0D+00, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.218626 8 H s 39 -1.066733 2 C s
35 0.950808 2 C s 13 -0.891046 1 C pz
6 -0.886259 1 C s 146 0.794305 7 H s
104 0.785065 4 C pz 56 0.770984 2 C dyy
117 0.772397 4 C dyz 53 0.763279 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.399799D+00
MO Center= -6.6D-01, -6.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.936225 2 C s 109 -2.515253 4 C s
176 -2.205344 10 H s 42 -2.083216 2 C pz
136 -1.784622 6 H s 41 1.722484 2 C py
10 -1.683636 1 C s 35 1.493594 2 C s
11 -1.477375 1 C px 102 1.354599 4 C px
Vector 143 Occ=0.000000D+00 E= 3.407320D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.320745 2 C s 10 -2.709249 1 C s
40 -2.546158 2 C px 105 -2.140808 4 C s
11 -2.121145 1 C px 101 1.758134 4 C s
126 -1.634324 5 H s 24 -1.452887 1 C dxx
14 1.423303 1 C s 53 1.337926 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.429435D+00
MO Center= -9.0D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.653335 2 C s 10 2.552584 1 C s
156 2.533691 8 H s 9 -2.216497 1 C pz
39 -2.057174 2 C s 11 1.796374 1 C px
40 1.685286 2 C px 57 1.673385 2 C dyz
13 -1.481890 1 C pz 166 -1.381951 9 H s
Vector 145 Occ=0.000000D+00 E= 3.450366D+00
MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.108408 2 C py 109 -1.873416 4 C s
12 -1.544973 1 C py 26 -1.493317 1 C dxz
25 -1.363669 1 C dxy 105 1.337767 4 C s
43 1.299852 2 C s 146 1.135821 7 H s
136 -1.120932 6 H s 45 -1.052495 2 C py
Vector 146 Occ=0.000000D+00 E= 3.473372D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.254139 2 C s 109 3.634934 4 C s
43 -3.323812 2 C s 105 -2.997211 4 C s
176 2.847849 10 H s 42 2.444999 2 C pz
41 -2.190523 2 C py 58 -1.780810 2 C dzz
106 1.648537 4 C px 38 1.620922 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.539277D+00
MO Center= -2.9D-01, -4.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.444159 2 C dxy 105 2.134481 4 C s
25 1.965034 1 C dxy 39 -1.925582 2 C s
146 1.887204 7 H s 107 1.801149 4 C py
43 -1.438658 2 C s 55 -1.432865 2 C dxz
14 1.207207 1 C s 40 -1.192783 2 C px
Vector 148 Occ=0.000000D+00 E= 3.550286D+00
MO Center= -3.1D-01, -3.6D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.881683 2 C s 156 -2.935302 8 H s
14 -2.844065 1 C s 6 2.698015 1 C s
176 -2.652472 10 H s 40 2.335400 2 C px
29 2.088879 1 C dzz 105 -2.071693 4 C s
166 -2.065238 9 H s 56 1.937595 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.565664D+00
MO Center= -7.4D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151785 2 C s 166 2.719757 9 H s
57 2.447506 2 C dyz 176 2.444721 10 H s
28 -2.407665 1 C dyz 39 2.344738 2 C s
105 -2.271392 4 C s 9 2.242404 1 C pz
13 2.074102 1 C pz 126 -1.972420 5 H s
Vector 150 Occ=0.000000D+00 E= 3.584627D+00
MO Center= -6.2D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.846481 7 H s 166 -2.564498 9 H s
8 -2.320663 1 C py 55 2.099034 2 C dxz
28 1.916982 1 C dyz 12 -1.664972 1 C py
126 -1.594126 5 H s 25 1.391557 1 C dxy
26 1.210179 1 C dxz 49 -1.126471 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.611333D+00
MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.845773 2 C s 14 -3.424694 1 C s
136 -2.690805 6 H s 109 -2.663265 4 C s
101 2.549917 4 C s 119 2.306376 4 C dxx
176 -2.275739 10 H s 58 1.940827 2 C dzz
54 1.818452 2 C dxy 126 -1.734362 5 H s
Vector 152 Occ=0.000000D+00 E= 3.687088D+00
MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.271412 2 C dxy 120 2.118511 4 C dxy
136 1.973799 6 H s 102 -1.923935 4 C px
123 -1.830285 4 C dyz 146 -1.835804 7 H s
126 -1.734794 5 H s 119 -1.441098 4 C dxx
122 1.111636 4 C dyy 176 -1.082244 10 H s
Vector 153 Occ=0.000000D+00 E= 3.738343D+00
MO Center= -1.3D+00, -6.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.782623 2 C s 136 1.568764 6 H s
102 -1.409435 4 C px 120 1.189355 4 C dxy
109 1.165675 4 C s 123 -1.096384 4 C dyz
119 -0.981548 4 C dxx 146 -0.878782 7 H s
126 -0.801010 5 H s 105 -0.793768 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847480D+00
MO Center= -4.8D-01, -1.1D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749009 2 C s 39 0.832521 2 C s
25 -0.812955 1 C dxy 176 -0.753344 10 H s
109 -0.701509 4 C s 136 0.628761 6 H s
129 0.572476 5 H px 102 -0.569047 4 C px
119 -0.558138 4 C dxx 132 -0.533894 5 H px
Vector 155 Occ=0.000000D+00 E= 3.873589D+00
MO Center= -1.6D-01, -1.0D+00, -5.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.934979 1 C s 109 -1.298856 4 C s
43 -1.244209 2 C s 105 1.173763 4 C s
11 -1.069451 1 C px 57 0.995078 2 C dyz
157 -0.978187 8 H s 15 0.901094 1 C px
136 -0.879073 6 H s 40 -0.846769 2 C px
Vector 156 Occ=0.000000D+00 E= 3.885829D+00
MO Center= -2.9D-02, -1.5D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.065934 2 C s 109 -1.299742 4 C s
80 -1.267383 3 Cl s 46 1.223003 2 C pz
39 -0.955879 2 C s 110 0.915590 4 C px
11 -0.877070 1 C px 44 -0.846572 2 C px
136 -0.792364 6 H s 121 -0.782878 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.888380D+00
MO Center= 9.6D-01, -1.8D+00, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.798120 2 C s 39 1.722804 2 C s
10 -1.037659 1 C s 141 0.935011 6 H pz
109 -0.872508 4 C s 64 -0.823988 3 Cl s
144 -0.823297 6 H pz 80 -0.786545 3 Cl s
108 0.721899 4 C pz 127 -0.643046 5 H s
Vector 158 Occ=0.000000D+00 E= 3.940516D+00
MO Center= -1.1D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.065349 6 H s 42 1.001126 2 C pz
109 -0.994118 4 C s 46 0.860881 2 C pz
64 -0.832684 3 Cl s 176 0.819752 10 H s
39 0.814304 2 C s 40 -0.804010 2 C px
177 0.806265 10 H s 119 -0.795961 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.961067D+00
MO Center= -9.2D-01, -5.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.202679 1 C s 43 -1.820603 2 C s
11 -1.112641 1 C px 39 -1.117457 2 C s
126 -1.063906 5 H s 105 0.943696 4 C s
44 0.924322 2 C px 64 0.921729 3 Cl s
6 0.913420 1 C s 55 0.903885 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.003699D+00
MO Center= -3.6D-01, 6.3D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.876649 2 C s 41 1.258579 2 C py
40 1.248442 2 C px 14 -1.217558 1 C s
166 0.826715 9 H s 10 0.713656 1 C s
64 -0.699066 3 Cl s 119 0.661125 4 C dxx
120 -0.650935 4 C dxy 136 -0.650912 6 H s
Vector 161 Occ=0.000000D+00 E= 4.013871D+00
MO Center= -5.1D-01, -8.2D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.539494 2 C s 105 -1.723755 4 C s
43 -1.566906 2 C s 14 1.249646 1 C s
107 -1.021565 4 C py 13 0.858315 1 C pz
101 0.860843 4 C s 35 -0.831809 2 C s
109 0.775414 4 C s 122 0.683341 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044666D+00
MO Center= -1.1D+00, -4.0D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.013070 4 C s 39 -1.561665 2 C s
42 -1.012684 2 C pz 12 0.950992 1 C py
107 0.907320 4 C py 106 -0.815758 4 C px
28 0.790733 1 C dyz 54 -0.743056 2 C dxy
101 -0.729546 4 C s 160 0.669250 8 H py
Vector 163 Occ=0.000000D+00 E= 4.052689D+00
MO Center= -5.0D-01, -6.9D-02, -9.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.013398 4 C s 41 1.785418 2 C py
10 -1.493564 1 C s 40 -1.188142 2 C px
43 -1.020347 2 C s 182 0.828732 10 H px
107 0.775648 4 C py 13 -0.743864 1 C pz
179 -0.744995 10 H px 39 -0.695408 2 C s
Vector 164 Occ=0.000000D+00 E= 4.086619D+00
MO Center= -5.3D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075584 2 C s 105 -2.468881 4 C s
10 -1.549115 1 C s 107 -1.493965 4 C py
12 1.117468 1 C py 106 1.079527 4 C px
35 -0.919890 2 C s 41 -0.905378 2 C py
101 0.729740 4 C s 119 0.703642 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.175926D+00
MO Center= -5.2D-01, -7.6D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.986118 2 C s 105 -2.787146 4 C s
126 1.535962 5 H s 10 -1.505388 1 C s
121 1.439888 4 C dxz 11 -1.416562 1 C px
136 1.319916 6 H s 103 1.175157 4 C py
55 -1.003145 2 C dxz 57 -0.956771 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.204141D+00
MO Center= -1.1D+00, -5.2D-01, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.287610 2 C s 64 -2.360280 3 Cl s
109 -2.184845 4 C s 136 1.928889 6 H s
39 1.818575 2 C s 10 1.714105 1 C s
14 1.425128 1 C s 119 -1.405611 4 C dxx
105 -1.333523 4 C s 146 -1.135013 7 H s
Vector 167 Occ=0.000000D+00 E= 4.485831D+00
MO Center= -3.4D-01, -7.9D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.669169 2 C s 109 -2.457248 4 C s
80 -2.076743 3 Cl s 14 2.034915 1 C s
64 -1.439209 3 Cl s 177 -1.334827 10 H s
126 -1.193306 5 H s 136 -1.141477 6 H s
6 1.009086 1 C s 105 0.955780 4 C s
Vector 168 Occ=0.000000D+00 E= 4.502678D+00
MO Center= 4.4D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.198701 3 Cl s 63 6.664791 3 Cl s
90 -4.324519 3 Cl dxx 93 -4.287813 3 Cl dyy
95 -4.263926 3 Cl dzz 62 -3.702613 3 Cl s
80 -3.486323 3 Cl s 109 3.247394 4 C s
84 -3.154522 3 Cl dxx 87 -3.150394 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.747952D+00
MO Center= -1.6D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.180150 2 C s 36 -1.502859 2 C px
7 -1.262366 1 C px 64 1.202533 3 Cl s
80 -1.175858 3 Cl s 40 -1.070711 2 C px
103 1.005733 4 C py 6 -0.942367 1 C s
14 -0.903599 1 C s 24 -0.906665 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.885368D+00
MO Center= 2.6D-01, -1.3D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.644302 2 C s 14 -1.621893 1 C s
109 -1.223854 4 C s 103 -1.023175 4 C py
127 0.989024 5 H s 37 -0.859695 2 C py
114 0.846977 4 C dxy 80 -0.810496 3 Cl s
104 0.798032 4 C pz 110 0.772391 4 C px
Vector 171 Occ=0.000000D+00 E= 4.917167D+00
MO Center= 5.1D-01, -9.0D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.351442 2 C s 14 -1.197664 1 C s
177 -1.081341 10 H s 110 -1.042850 4 C px
137 1.015933 6 H s 102 0.997592 4 C px
46 -0.973757 2 C pz 37 -0.904814 2 C py
178 -0.886730 10 H s 56 0.855001 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.968442D+00
MO Center= -1.6D+00, -5.2D-01, -8.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.403167 4 C s 166 -1.152433 9 H s
22 1.130716 1 C dyz 9 -1.117265 1 C pz
64 1.102985 3 Cl s 126 0.971815 5 H s
8 -0.920022 1 C py 55 -0.853361 2 C dxz
176 -0.806976 10 H s 80 -0.720620 3 Cl s
Vector 173 Occ=0.000000D+00 E= 4.988402D+00
MO Center= -1.6D+00, -1.2D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.523914 2 C s 109 -2.139934 4 C s
8 1.167809 1 C py 54 1.079489 2 C dxy
146 -1.080342 7 H s 9 -0.943047 1 C pz
150 0.827556 7 H py 39 -0.800899 2 C s
55 -0.785714 2 C dxz 156 0.750354 8 H s
Vector 174 Occ=0.000000D+00 E= 8.594463D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820486 4 C s 39 5.671959 2 C s
105 4.203938 4 C s 43 -3.840382 2 C s
35 3.255568 2 C s 113 -2.610691 4 C dxx
116 -2.619657 4 C dyy 118 -2.610168 4 C dzz
14 1.945402 1 C s 50 -1.890211 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.693041D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.243172 1 C s 6 6.118856 1 C s
39 3.408484 2 C s 18 -2.942965 1 C dxx
21 -2.936031 1 C dyy 23 -2.940899 1 C dzz
43 -2.418950 2 C s 27 -2.351256 1 C dyy
24 -2.294940 1 C dxx 29 -2.266834 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.736406D+00
MO Center= -7.0D-02, -6.8D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.490711 2 C s 105 -4.893529 4 C s
10 -4.123238 1 C s 35 4.134050 2 C s
101 -3.336018 4 C s 52 -2.339267 2 C dzz
50 -2.312029 2 C dyy 47 -2.288580 2 C dxx
58 -2.293760 2 C dzz 6 -2.184061 1 C s
Vector 177 Occ=0.000000D+00 E= 1.418019D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062109 3 Cl s 63 4.921836 3 Cl s
61 -3.140455 3 Cl s 84 -2.625840 3 Cl dxx
87 -2.628371 3 Cl dyy 89 -2.628064 3 Cl dzz
90 -2.041639 3 Cl dxx 93 -2.028190 3 Cl dyy
95 -2.029447 3 Cl dzz 109 1.531912 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582264D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.620781 3 Cl pz 67 2.599470 3 Cl pz
69 -2.247777 3 Cl py 66 -2.229376 3 Cl py
73 -1.868005 3 Cl pz 43 1.703338 2 C s
72 1.600277 3 Cl py 109 -1.084778 4 C s
76 1.016077 3 Cl pz 75 -0.871738 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584395D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235705 3 Cl px 65 3.209862 3 Cl px
71 -2.307754 3 Cl px 74 1.259549 3 Cl px
69 -1.021901 3 Cl py 66 -1.013858 3 Cl py
72 0.730263 3 Cl py 70 -0.668748 3 Cl pz
67 -0.663508 3 Cl pz 77 -0.600422 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682242D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488226 3 Cl py 69 2.485335 3 Cl py
67 2.214330 3 Cl pz 70 2.211603 3 Cl pz
39 1.963971 2 C s 72 -1.919090 3 Cl py
73 -1.709876 3 Cl pz 43 -1.368357 2 C s
75 1.348808 3 Cl py 65 1.241935 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444180D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.051255 4 C s 101 5.621860 4 C s
39 5.287709 2 C s 97 -3.993221 4 C s
43 -3.842321 2 C s 116 -2.440049 4 C dyy
118 -2.432244 4 C dzz 113 -2.408656 4 C dxx
14 2.374737 1 C s 96 2.259543 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482739D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.642917 1 C s 6 5.473644 1 C s
2 -4.171114 1 C s 39 3.393453 2 C s
105 -3.138696 4 C s 24 -2.589180 1 C dxx
18 -2.561664 1 C dxx 21 -2.535743 1 C dyy
23 -2.546703 1 C dzz 27 -2.528619 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.523866D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.496456 2 C s 10 -5.212173 1 C s
105 -4.865409 4 C s 35 4.094411 2 C s
43 -4.012913 2 C s 31 -3.926720 2 C s
58 -3.049008 2 C dzz 53 -2.925803 2 C dxx
56 -2.911007 2 C dyy 109 2.896299 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202754D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767051 3 Cl s
59 -1.555155 3 Cl s 64 1.134122 3 Cl s
63 1.098654 3 Cl s 62 0.780893 3 Cl s
84 -0.620474 3 Cl dxx 87 -0.621000 3 Cl dyy
89 -0.620877 3 Cl dzz 90 -0.452846 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006711D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.959601D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565865 2 C s 31 0.451132 2 C s
39 0.093501 2 C s 43 -0.037665 2 C s
35 0.026498 2 C s 53 -0.026319 2 C dxx
56 -0.025730 2 C dyy 58 -0.025322 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.906970D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565968 4 C s 97 0.451530 4 C s
105 0.061265 4 C s 101 0.035480 4 C s
Vector 4 Occ=1.000000D+00 E=-9.894581D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565767 1 C s 2 0.451073 1 C s
10 0.070536 1 C s 6 0.035355 1 C s
Vector 5 Occ=1.000000D+00 E=-9.163488D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612591 3 Cl s 61 0.499432 3 Cl s
60 -0.326706 3 Cl s 59 -0.121739 3 Cl s
Vector 6 Occ=1.000000D+00 E=-6.988978D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.836705 3 Cl py 67 0.829207 3 Cl pz
65 0.360273 3 Cl px 69 0.225739 3 Cl py
70 0.223710 3 Cl pz 68 0.097198 3 Cl px
72 0.037066 3 Cl py 73 0.036743 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.979305D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.852407 3 Cl py 65 -0.691481 3 Cl px
67 -0.559658 3 Cl pz 69 0.229902 3 Cl py
68 -0.186497 3 Cl px 70 -0.150941 3 Cl pz
72 0.037504 3 Cl py 71 -0.030416 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.979023D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953929 3 Cl px 67 -0.718971 3 Cl pz
66 0.301788 3 Cl py 68 0.257279 3 Cl px
70 -0.193908 3 Cl pz 69 0.081394 3 Cl py
71 0.041943 3 Cl px 73 -0.031622 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.741007D-01
MO Center= 7.1D-02, 9.9D-02, -7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438274 3 Cl s 35 0.330030 2 C s
62 -0.243652 3 Cl s 6 0.164799 1 C s
64 0.155682 3 Cl s 101 0.145295 4 C s
61 -0.135925 3 Cl s 31 -0.111769 2 C s
30 -0.075779 2 C s 105 0.073776 4 C s
Vector 10 Occ=1.000000D+00 E=-6.849929D-01
MO Center= -9.6D-02, 2.3D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.547495 3 Cl s 62 -0.301914 3 Cl s
6 -0.244782 1 C s 64 0.223370 3 Cl s
35 -0.178005 2 C s 61 -0.167211 3 Cl s
101 -0.139053 4 C s 43 0.106981 2 C s
2 0.088350 1 C s 60 0.081422 3 Cl s
Vector 11 Occ=1.000000D+00 E=-6.238559D-01
MO Center= -3.9D-01, -7.8D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.324408 4 C s 6 0.310318 1 C s
105 -0.131609 4 C s 97 0.116784 4 C s
10 0.113300 1 C s 2 -0.110763 1 C s
36 -0.103008 2 C px 63 0.102534 3 Cl s
35 -0.099272 2 C s 136 -0.081969 6 H s
Vector 12 Occ=1.000000D+00 E=-5.242442D-01
MO Center= 9.9D-03, -7.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314776 2 C s 101 -0.233318 4 C s
63 -0.146465 3 Cl s 6 -0.141198 1 C s
176 0.130922 10 H s 126 -0.123117 5 H s
175 0.107069 10 H s 64 -0.103753 3 Cl s
31 -0.096309 2 C s 105 -0.096730 4 C s
Vector 13 Occ=1.000000D+00 E=-4.361665D-01
MO Center= -1.9D-02, -7.1D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.181832 6 H s 102 0.163322 4 C px
38 -0.151844 2 C pz 98 0.122899 4 C px
135 0.114332 6 H s 176 0.114316 10 H s
9 -0.105586 1 C pz 146 0.103942 7 H s
34 -0.103370 2 C pz 35 -0.098721 2 C s
Vector 14 Occ=1.000000D+00 E=-4.037231D-01
MO Center= -6.7D-01, -2.3D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180669 1 C py 37 0.167555 2 C py
166 -0.167442 9 H s 64 -0.134983 3 Cl s
76 -0.133759 3 Cl pz 4 0.127412 1 C py
165 -0.115234 9 H s 74 -0.113408 3 Cl px
75 -0.113103 3 Cl py 63 -0.112472 3 Cl s
Vector 15 Occ=1.000000D+00 E=-3.912544D-01
MO Center= -3.7D-01, -8.4D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.183247 5 H s 36 0.167925 2 C px
103 0.161485 4 C py 156 0.151003 8 H s
7 -0.145791 1 C px 9 0.121349 1 C pz
125 -0.119104 5 H s 99 0.116971 4 C py
75 -0.114033 3 Cl py 32 0.110783 2 C px
Vector 16 Occ=1.000000D+00 E=-3.438446D-01
MO Center= -2.6D-01, -6.4D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176009 2 C px 136 0.168489 6 H s
7 0.167202 1 C px 102 0.148048 4 C px
75 0.127400 3 Cl py 9 0.121247 1 C pz
126 -0.118054 5 H s 32 -0.116589 2 C px
40 -0.115709 2 C px 146 -0.114622 7 H s
Vector 17 Occ=1.000000D+00 E=-3.369200D-01
MO Center= -7.5D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169980 1 C py 156 -0.157073 8 H s
76 0.152133 3 Cl pz 146 0.152390 7 H s
37 -0.150551 2 C py 43 -0.135420 2 C s
4 0.122275 1 C py 12 0.121952 1 C py
176 -0.122177 10 H s 103 0.118419 4 C py
Vector 18 Occ=1.000000D+00 E=-3.262924D-01
MO Center= -4.4D-01, -1.2D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.231702 3 Cl py 166 -0.160423 9 H s
66 -0.148896 3 Cl py 76 0.149146 3 Cl pz
38 -0.141508 2 C pz 9 0.138837 1 C pz
78 0.117700 3 Cl py 8 0.115640 1 C py
42 -0.115337 2 C pz 72 0.110215 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.578526D-01
MO Center= 4.8D-01, 8.3D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.355334 3 Cl px 75 -0.313460 3 Cl py
76 0.261730 3 Cl pz 77 0.235174 3 Cl px
65 -0.219996 3 Cl px 78 -0.214083 3 Cl py
66 0.194244 3 Cl py 79 0.170158 3 Cl pz
71 0.164297 3 Cl px 67 -0.162366 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.532656D-01
MO Center= 4.6D-01, 8.9D-01, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.396215 3 Cl px 76 -0.335180 3 Cl pz
77 0.264904 3 Cl px 65 -0.245300 3 Cl px
79 -0.225484 3 Cl pz 67 0.207352 3 Cl pz
71 0.183463 3 Cl px 75 0.163147 3 Cl py
73 -0.155040 3 Cl pz 176 -0.115187 10 H s
Vector 21 Occ=0.000000D+00 E=-1.349188D-01
MO Center= 5.0D-01, -9.3D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.451542 2 C s 80 -0.381430 3 Cl s
108 0.279770 4 C pz 75 0.264045 3 Cl py
104 0.255332 4 C pz 78 0.222328 3 Cl py
46 0.190964 2 C pz 107 0.183177 4 C py
100 0.174543 4 C pz 66 -0.158914 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.266333D-02
MO Center= 2.2D-01, 9.4D-02, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.883788 2 C s 80 -1.236389 3 Cl s
178 -0.895056 10 H s 14 0.804720 1 C s
45 0.731720 2 C py 39 0.507071 2 C s
158 -0.507423 8 H s 44 0.440892 2 C px
148 -0.414486 7 H s 83 0.393032 3 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.575854D-02
MO Center= -8.4D-01, -8.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.588928 1 C s 43 -1.816679 2 C s
109 1.510959 4 C s 168 -1.198817 9 H s
178 -0.824997 10 H s 46 -0.813566 2 C pz
80 0.694663 3 Cl s 128 -0.666705 5 H s
148 -0.664043 7 H s 44 0.573220 2 C px
Vector 24 Occ=0.000000D+00 E= 4.251854D-03
MO Center= -5.5D-01, -8.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.735778 1 C s 43 -2.613189 2 C s
178 2.360559 10 H s 158 -1.429093 8 H s
128 -1.322854 5 H s 46 0.878088 2 C pz
138 0.726188 6 H s 177 0.544475 10 H s
45 -0.526961 2 C py 110 -0.467261 4 C px
Vector 25 Occ=0.000000D+00 E= 7.741285D-03
MO Center= 2.6D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.583120 1 C s 109 -2.548334 4 C s
138 2.014924 6 H s 128 1.396709 5 H s
148 -1.226734 7 H s 43 -0.721851 2 C s
168 -0.630636 9 H s 110 -0.567938 4 C px
178 -0.528344 10 H s 158 -0.521879 8 H s
Vector 26 Occ=0.000000D+00 E= 2.757629D-02
MO Center= -1.4D+00, 5.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.974019 9 H s 148 -2.506308 7 H s
16 1.081273 1 C py 128 0.983738 5 H s
138 -0.966061 6 H s 44 -0.945143 2 C px
158 -0.891795 8 H s 43 -0.783060 2 C s
14 -0.596054 1 C s 17 0.521221 1 C pz
Vector 27 Occ=0.000000D+00 E= 3.495315D-02
MO Center= -1.2D-01, -8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.289596 2 C s 14 -4.676232 1 C s
109 -3.918716 4 C s 138 3.509702 6 H s
178 -2.909255 10 H s 128 -2.384727 5 H s
46 -1.539496 2 C pz 112 1.537152 4 C pz
15 -1.492293 1 C px 168 1.434332 9 H s
Vector 28 Occ=0.000000D+00 E= 4.371591D-02
MO Center= -9.3D-01, -8.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.913642 2 C s 128 3.842736 5 H s
158 -3.472330 8 H s 109 -3.443498 4 C s
148 3.319512 7 H s 138 -3.045090 6 H s
110 2.725447 4 C px 16 -1.745614 1 C py
44 -1.521982 2 C px 46 1.095141 2 C pz
Vector 29 Occ=0.000000D+00 E= 5.580519D-02
MO Center= 1.5D-02, 1.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.065888 2 C s 109 -6.975402 4 C s
14 -5.931204 1 C s 168 -3.721072 9 H s
178 3.113553 10 H s 46 2.567549 2 C pz
158 2.405960 8 H s 17 -2.297383 1 C pz
15 -2.241491 1 C px 44 -2.098649 2 C px
Vector 30 Occ=0.000000D+00 E= 6.978690D-02
MO Center= -3.8D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.681681 2 C s 109 -8.014169 4 C s
14 -6.703309 1 C s 45 -4.301582 2 C py
158 2.352627 8 H s 16 2.295911 1 C py
111 -2.246265 4 C py 178 2.069201 10 H s
44 -1.881274 2 C px 110 1.755072 4 C px
Vector 31 Occ=0.000000D+00 E= 7.327227D-02
MO Center= -3.8D-01, 2.3D-02, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.796762 2 C s 14 -8.649073 1 C s
44 -4.501181 2 C px 15 -3.570917 1 C px
80 -2.926662 3 Cl s 178 2.445755 10 H s
46 2.417764 2 C pz 128 2.059726 5 H s
110 1.723697 4 C px 138 -1.403456 6 H s
Vector 32 Occ=0.000000D+00 E= 8.462777D-02
MO Center= -2.4D-01, 1.3D-02, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.398417 2 C s 109 -9.420697 4 C s
14 -5.421026 1 C s 45 -3.891758 2 C py
111 -2.547144 4 C py 138 -2.486393 6 H s
178 2.205674 10 H s 110 2.147573 4 C px
168 2.099162 9 H s 46 1.960806 2 C pz
Vector 33 Occ=0.000000D+00 E= 9.169592D-02
MO Center= 2.1D-01, -3.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.373791 4 C s 14 4.097797 1 C s
44 3.109549 2 C px 45 -2.257419 2 C py
128 2.200740 5 H s 43 -1.627459 2 C s
105 -1.368664 4 C s 158 -1.138679 8 H s
111 0.990050 4 C py 148 0.939213 7 H s
Vector 34 Occ=0.000000D+00 E= 1.063132D-01
MO Center= -5.2D-02, 1.4D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.368341 4 C s 46 -5.955867 2 C pz
43 -3.960392 2 C s 45 3.791906 2 C py
80 3.285586 3 Cl s 178 -3.203755 10 H s
17 2.770795 1 C pz 158 -2.518929 8 H s
15 -1.998285 1 C px 138 -1.763495 6 H s
Vector 35 Occ=0.000000D+00 E= 1.093515D-01
MO Center= -7.0D-01, -1.8D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.512335 1 C s 109 -6.957499 4 C s
43 -6.238942 2 C s 45 -5.705655 2 C py
44 4.425028 2 C px 80 3.592735 3 Cl s
15 3.033408 1 C px 111 -2.741244 4 C py
148 -2.188339 7 H s 112 2.019467 4 C pz
Vector 36 Occ=0.000000D+00 E= 1.127316D-01
MO Center= 4.3D-02, -5.0D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.354606 2 C s 109 -15.798229 4 C s
44 7.556972 2 C px 14 6.639504 1 C s
80 -5.642434 3 Cl s 111 -4.906446 4 C py
46 4.241630 2 C pz 158 2.575983 8 H s
17 -2.316013 1 C pz 15 2.255120 1 C px
Vector 37 Occ=0.000000D+00 E= 1.157227D-01
MO Center= 3.7D-01, 4.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.965841 2 C s 80 -6.014810 3 Cl s
46 3.645588 2 C pz 15 -2.547409 1 C px
128 2.425629 5 H s 105 -2.388209 4 C s
109 -2.317849 4 C s 168 -2.267892 9 H s
82 2.238369 3 Cl py 14 -2.209832 1 C s
Vector 38 Occ=0.000000D+00 E= 1.204536D-01
MO Center= 5.3D-01, -4.4D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.829838 4 C s 43 9.562963 2 C s
44 4.491438 2 C px 111 -3.855008 4 C py
178 -2.556030 10 H s 158 2.317245 8 H s
16 2.296480 1 C py 80 -2.295983 3 Cl s
46 2.044888 2 C pz 138 1.929634 6 H s
Vector 39 Occ=0.000000D+00 E= 1.264795D-01
MO Center= -7.2D-01, -6.5D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.064673 1 C s 43 -6.462435 2 C s
44 4.045449 2 C px 128 -4.021268 5 H s
178 3.960968 10 H s 158 -3.208414 8 H s
110 -2.564464 4 C px 111 -2.367476 4 C py
148 -2.141783 7 H s 46 2.059480 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.310894D-01
MO Center= 2.9D-01, -1.5D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.766009 5 H s 138 4.770727 6 H s
15 -3.998483 1 C px 111 3.901912 4 C py
148 -3.565242 7 H s 44 -3.508830 2 C px
14 -3.369670 1 C s 110 -2.946163 4 C px
158 -2.952075 8 H s 16 2.184586 1 C py
Vector 41 Occ=0.000000D+00 E= 1.413572D-01
MO Center= 6.6D-01, -9.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.507236 4 C s 43 -8.611425 2 C s
14 -7.740421 1 C s 44 -7.759360 2 C px
138 -6.105576 6 H s 178 6.104876 10 H s
46 5.493183 2 C pz 112 -4.708323 4 C pz
128 4.561926 5 H s 111 3.786084 4 C py
Vector 42 Occ=0.000000D+00 E= 1.437793D-01
MO Center= -7.9D-01, -7.5D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.392942 1 C s 43 -28.444429 2 C s
15 7.977274 1 C px 44 6.670035 2 C px
138 -4.636917 6 H s 128 4.471269 5 H s
110 3.870854 4 C px 105 2.654137 4 C s
109 -1.701765 4 C s 158 -1.637697 8 H s
Vector 43 Occ=0.000000D+00 E= 1.491751D-01
MO Center= -1.5D+00, -4.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.348088 4 C s 43 -10.589262 2 C s
168 6.477910 9 H s 110 -6.372709 4 C px
148 -6.198056 7 H s 46 -5.856192 2 C pz
16 5.206896 1 C py 138 4.963283 6 H s
128 -4.669586 5 H s 178 -3.457798 10 H s
Vector 44 Occ=0.000000D+00 E= 1.555358D-01
MO Center= -1.4D+00, -5.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.866223 2 C s 109 -17.646038 4 C s
14 -13.138903 1 C s 158 -7.266961 8 H s
80 -6.694396 3 Cl s 17 5.222164 1 C pz
168 5.231210 9 H s 148 3.958792 7 H s
110 3.815098 4 C px 44 -3.608352 2 C px
Vector 45 Occ=0.000000D+00 E= 1.662051D-01
MO Center= -5.2D-01, -3.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.521069 2 C s 109 -17.199931 4 C s
14 -7.757553 1 C s 45 -5.771513 2 C py
46 5.299568 2 C pz 178 4.388925 10 H s
111 -4.156938 4 C py 80 -2.508836 3 Cl s
128 -2.270620 5 H s 158 2.129801 8 H s
Vector 46 Occ=0.000000D+00 E= 1.840858D-01
MO Center= -3.2D-01, -4.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.198691 2 C s 14 18.482565 1 C s
44 9.944778 2 C px 80 6.289306 3 Cl s
45 -4.925323 2 C py 15 4.847365 1 C px
128 -3.415404 5 H s 110 -3.352928 4 C px
112 3.281823 4 C pz 109 -2.817955 4 C s
Vector 47 Occ=0.000000D+00 E= 1.938556D-01
MO Center= -6.6D-01, -7.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.155402 2 C s 109 -21.091316 4 C s
14 -17.456892 1 C s 110 8.180778 4 C px
46 6.581697 2 C pz 45 -5.819396 2 C py
44 -5.268439 2 C px 138 -5.013215 6 H s
15 -4.496736 1 C px 111 -4.241414 4 C py
Vector 48 Occ=0.000000D+00 E= 2.197436D-01
MO Center= 3.5D-01, -2.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.768340 4 C s 80 -17.321645 3 Cl s
45 9.872601 2 C py 43 -6.830439 2 C s
46 4.499957 2 C pz 111 4.252372 4 C py
82 3.896075 3 Cl py 168 3.678228 9 H s
83 3.603657 3 Cl pz 64 3.234474 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.396930D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.052685 2 C s 109 -12.547864 4 C s
44 7.760042 2 C px 80 -7.155489 3 Cl s
14 -6.719840 1 C s 111 -5.335099 4 C py
128 -4.757114 5 H s 112 4.363072 4 C pz
177 -3.651026 10 H s 110 -3.489532 4 C px
Vector 50 Occ=0.000000D+00 E= 2.543215D-01
MO Center= -6.0D-01, -2.0D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.303911 2 C s 14 -21.910216 1 C s
109 -11.886814 4 C s 10 -7.751302 1 C s
39 7.118419 2 C s 178 -4.429549 10 H s
148 4.385890 7 H s 105 -3.494259 4 C s
147 3.361665 7 H s 157 2.878719 8 H s
Vector 51 Occ=0.000000D+00 E= 2.591452D-01
MO Center= 1.3D-01, -8.7D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.931540 4 C s 14 -10.991160 1 C s
110 -9.521262 4 C px 46 -7.585780 2 C pz
138 6.437628 6 H s 45 4.864654 2 C py
15 -4.558400 1 C px 178 -4.414560 10 H s
137 3.751190 6 H s 111 3.422777 4 C py
Vector 52 Occ=0.000000D+00 E= 2.972398D-01
MO Center= -6.1D-01, -2.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.051764 2 C s 109 -19.122977 4 C s
80 -17.839776 3 Cl s 46 7.173691 2 C pz
14 5.407136 1 C s 157 -5.014835 8 H s
177 -4.928818 10 H s 111 -4.234922 4 C py
110 3.579740 4 C px 167 -3.480992 9 H s
Vector 53 Occ=0.000000D+00 E= 3.565253D-01
MO Center= -3.9D-01, -6.9D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.573351 2 C s 10 -6.365411 1 C s
14 -5.141639 1 C s 105 3.945018 4 C s
44 -3.755127 2 C px 80 -3.671394 3 Cl s
109 -3.441158 4 C s 110 3.049118 4 C px
46 2.805000 2 C pz 6 2.253020 1 C s
Vector 54 Occ=0.000000D+00 E= 3.658600D-01
MO Center= 4.0D-01, 2.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.664200 2 C s 105 -6.284791 4 C s
80 -4.822059 3 Cl s 109 -4.027633 4 C s
46 3.335760 2 C pz 14 -2.235810 1 C s
82 2.239966 3 Cl py 101 2.210108 4 C s
45 -1.970990 2 C py 44 -1.870375 2 C px
Vector 55 Occ=0.000000D+00 E= 3.883709D-01
MO Center= 1.7D-01, 7.2D-01, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.057488 2 C s 46 4.250315 2 C pz
43 -4.012085 2 C s 14 3.941885 1 C s
178 3.728069 10 H s 64 -3.418485 3 Cl s
105 -2.987069 4 C s 110 2.723735 4 C px
138 -2.664244 6 H s 44 -2.640199 2 C px
Vector 56 Occ=0.000000D+00 E= 4.001936D-01
MO Center= -2.5D-01, -1.8D-01, -6.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.549685 2 C s 109 -14.140540 4 C s
110 4.903801 4 C px 128 3.842544 5 H s
46 3.069288 2 C pz 80 -3.024162 3 Cl s
158 -2.974176 8 H s 39 -2.940218 2 C s
17 2.872510 1 C pz 157 -2.875700 8 H s
Vector 57 Occ=0.000000D+00 E= 4.009215D-01
MO Center= -5.8D-01, -6.8D-01, -4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.863196 4 C s 10 7.060912 1 C s
45 4.046071 2 C py 147 -3.547768 7 H s
43 -3.255905 2 C s 111 3.206932 4 C py
80 -3.072943 3 Cl s 128 2.971207 5 H s
137 -2.898066 6 H s 112 -2.785055 4 C pz
Vector 58 Occ=0.000000D+00 E= 4.177653D-01
MO Center= 3.6D-02, 4.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.645897 2 C s 14 9.570101 1 C s
109 6.881720 4 C s 39 5.473098 2 C s
10 -4.633975 1 C s 46 -3.552437 2 C pz
44 2.808330 2 C px 105 -2.617476 4 C s
178 -2.342207 10 H s 64 -2.015227 3 Cl s
Vector 59 Occ=0.000000D+00 E= 4.298877D-01
MO Center= -2.4D-01, 1.6D-01, -4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.719892 4 C s 14 -8.666614 1 C s
10 5.412871 1 C s 44 -4.737101 2 C px
43 -2.940583 2 C s 105 -2.811795 4 C s
45 2.350110 2 C py 15 -2.155973 1 C px
80 1.805202 3 Cl s 40 1.783705 2 C px
Vector 60 Occ=0.000000D+00 E= 4.410843D-01
MO Center= 6.5D-02, 3.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.842117 2 C s 105 -4.996522 4 C s
109 3.358017 4 C s 10 -2.212205 1 C s
46 -2.001930 2 C pz 35 -1.864537 2 C s
177 -1.864800 10 H s 178 -1.687508 10 H s
138 -1.491248 6 H s 101 1.374480 4 C s
Vector 61 Occ=0.000000D+00 E= 4.460142D-01
MO Center= 1.8D-01, 1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.254059 2 C s 14 -12.776143 1 C s
109 -6.193000 4 C s 80 -4.172164 3 Cl s
44 -4.103035 2 C px 46 3.732127 2 C pz
105 -3.089881 4 C s 15 -2.780391 1 C px
39 -2.753035 2 C s 178 1.979000 10 H s
Vector 62 Occ=0.000000D+00 E= 4.579960D-01
MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.764026 2 C s 14 -4.980244 1 C s
80 -4.202594 3 Cl s 109 -4.119027 4 C s
10 -3.764907 1 C s 128 -2.316564 5 H s
111 -2.188844 4 C py 177 -2.157651 10 H s
178 -2.080032 10 H s 17 1.995951 1 C pz
Vector 63 Occ=0.000000D+00 E= 4.619245D-01
MO Center= 4.0D-01, -2.0D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.069881 2 C s 46 -5.314366 2 C pz
109 5.023685 4 C s 14 -4.718575 1 C s
43 -4.272814 2 C s 45 3.339762 2 C py
178 -3.059800 10 H s 138 2.551162 6 H s
110 -2.467111 4 C px 64 2.316935 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.900552D-01
MO Center= -8.1D-02, -2.8D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.413847 2 C s 80 -5.114629 3 Cl s
105 -4.198192 4 C s 46 3.997250 2 C pz
110 3.926782 4 C px 138 -3.708631 6 H s
16 -2.919533 1 C py 178 2.619706 10 H s
148 1.878418 7 H s 39 1.775971 2 C s
Vector 65 Occ=0.000000D+00 E= 4.992079D-01
MO Center= -4.6D-01, -9.9D-01, -7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.101446 1 C s 39 -10.917623 2 C s
6 -3.252486 1 C s 167 -2.971666 9 H s
35 2.899949 2 C s 177 2.644501 10 H s
127 -2.173237 5 H s 46 1.976632 2 C pz
105 1.981539 4 C s 27 -1.781763 1 C dyy
Vector 66 Occ=0.000000D+00 E= 5.095960D-01
MO Center= 3.6D-02, -7.7D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.590449 4 C s 39 4.424864 2 C s
80 -3.614467 3 Cl s 101 -3.057702 4 C s
109 -2.943020 4 C s 14 2.582496 1 C s
64 2.155174 3 Cl s 128 1.875324 5 H s
122 -1.786060 4 C dyy 137 -1.742990 6 H s
Vector 67 Occ=0.000000D+00 E= 5.189649D-01
MO Center= -9.2D-01, -4.6D-01, -7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.789517 2 C s 14 -8.067000 1 C s
39 -6.686107 2 C s 80 -2.902317 3 Cl s
13 2.797731 1 C pz 44 -2.697848 2 C px
158 2.548776 8 H s 167 2.502880 9 H s
110 2.153020 4 C px 147 2.043233 7 H s
Vector 68 Occ=0.000000D+00 E= 5.268020D-01
MO Center= -1.1D+00, 3.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864647 1 C s 43 -5.828087 2 C s
39 -4.095281 2 C s 148 3.111302 7 H s
147 -2.718360 7 H s 177 2.409740 10 H s
105 2.338094 4 C s 12 2.305352 1 C py
6 -2.226705 1 C s 15 1.584052 1 C px
Vector 69 Occ=0.000000D+00 E= 5.307818D-01
MO Center= 4.1D-01, -9.4D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.819756 1 C s 109 -4.750498 4 C s
105 4.301046 4 C s 10 -3.949845 1 C s
39 3.009768 2 C s 137 -3.018411 6 H s
40 -2.920661 2 C px 44 2.542566 2 C px
11 -2.324452 1 C px 15 2.112358 1 C px
Vector 70 Occ=0.000000D+00 E= 5.424249D-01
MO Center= -3.6D-01, -4.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.573515 4 C s 80 -4.701248 3 Cl s
109 2.808221 4 C s 64 2.708618 3 Cl s
39 -2.609551 2 C s 127 -2.554263 5 H s
12 2.101774 1 C py 41 1.983948 2 C py
44 1.710448 2 C px 43 1.639273 2 C s
Vector 71 Occ=0.000000D+00 E= 5.486118D-01
MO Center= -7.9D-01, -6.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.179965 2 C s 39 7.937334 2 C s
80 -7.062488 3 Cl s 109 -4.675535 4 C s
105 -3.721536 4 C s 11 -3.544953 1 C px
44 3.260572 2 C px 177 -3.272170 10 H s
128 -2.678361 5 H s 111 -2.576585 4 C py
Vector 72 Occ=0.000000D+00 E= 5.570487D-01
MO Center= -1.8D-01, -8.0D-01, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.692142 2 C s 109 -9.846593 4 C s
14 -9.769156 1 C s 64 -4.758801 3 Cl s
10 -3.417939 1 C s 15 -2.691135 1 C px
45 -2.266779 2 C py 105 -2.088296 4 C s
107 -2.078817 4 C py 44 -1.998274 2 C px
Vector 73 Occ=0.000000D+00 E= 5.650899D-01
MO Center= 2.3D-01, -6.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.463230 2 C s 14 -17.291924 1 C s
39 8.804851 2 C s 109 -8.509052 4 C s
10 -5.428248 1 C s 177 -5.265662 10 H s
105 -3.686988 4 C s 64 -3.414326 3 Cl s
15 -2.982482 1 C px 178 -2.635809 10 H s
Vector 74 Occ=0.000000D+00 E= 5.925384D-01
MO Center= 2.2D-01, -1.2D+00, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.163741 1 C s 44 5.542634 2 C px
39 4.688416 2 C s 110 -4.133179 4 C px
137 3.896476 6 H s 127 -3.782687 5 H s
46 -3.695589 2 C pz 177 -3.597005 10 H s
109 -3.552262 4 C s 112 2.934673 4 C pz
Vector 75 Occ=0.000000D+00 E= 5.929438D-01
MO Center= -4.2D-01, -4.0D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.293339 2 C s 109 -16.653879 4 C s
10 7.198203 1 C s 64 -6.531845 3 Cl s
157 -4.668774 8 H s 110 4.334129 4 C px
45 -3.957053 2 C py 46 3.497585 2 C pz
167 -3.298046 9 H s 14 2.979184 1 C s
Vector 76 Occ=0.000000D+00 E= 6.219073D-01
MO Center= -1.4D-01, -2.1D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.676686 2 C s 80 -12.650372 3 Cl s
105 -8.744325 4 C s 39 6.287560 2 C s
10 5.314651 1 C s 46 4.402100 2 C pz
45 4.276578 2 C py 157 -3.835543 8 H s
107 -3.647007 4 C py 41 -3.397465 2 C py
Vector 77 Occ=0.000000D+00 E= 6.579608D-01
MO Center= 7.7D-02, -5.8D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.334724 2 C s 109 -15.358993 4 C s
39 -11.783891 2 C s 105 9.518949 4 C s
10 -5.307251 1 C s 80 -4.794853 3 Cl s
14 4.714916 1 C s 46 3.805992 2 C pz
111 -3.805168 4 C py 40 -3.735994 2 C px
Vector 78 Occ=0.000000D+00 E= 6.688692D-01
MO Center= -4.5D-01, -5.4D-01, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.827764 2 C s 39 -14.217377 2 C s
10 10.188463 1 C s 109 -9.835275 4 C s
14 -9.746636 1 C s 40 3.846780 2 C px
35 3.688911 2 C s 105 3.160953 4 C s
44 -3.107056 2 C px 11 2.725756 1 C px
Vector 79 Occ=0.000000D+00 E= 7.123068D-01
MO Center= -2.7D-01, 2.2D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.487341 2 C s 39 -12.660880 2 C s
14 -11.042998 1 C s 10 7.510667 1 C s
105 4.458094 4 C s 109 -4.363483 4 C s
35 3.504086 2 C s 11 2.560900 1 C px
15 -2.482299 1 C px 40 2.107545 2 C px
Vector 80 Occ=0.000000D+00 E= 7.332244D-01
MO Center= -1.6D-01, -6.4D-01, -5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.196960 2 C s 14 5.094075 1 C s
105 -3.890136 4 C s 43 -3.691931 2 C s
109 3.681131 4 C s 10 -2.370236 1 C s
106 -2.014416 4 C px 80 -1.934315 3 Cl s
147 -1.691999 7 H s 136 1.682434 6 H s
Vector 81 Occ=0.000000D+00 E= 7.686534D-01
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.786129 1 C s 14 -4.466994 1 C s
39 -2.717475 2 C s 105 -2.040886 4 C s
80 1.829508 3 Cl s 6 -1.657168 1 C s
109 1.571079 4 C s 46 -1.317100 2 C pz
11 1.221914 1 C px 110 -1.169115 4 C px
Vector 82 Occ=0.000000D+00 E= 7.728546D-01
MO Center= 1.9D-01, 3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.716263 2 C s 39 -11.406769 2 C s
64 8.728836 3 Cl s 80 -6.395418 3 Cl s
10 4.788830 1 C s 14 -4.244127 1 C s
63 -3.269175 3 Cl s 35 3.089234 2 C s
90 -1.960053 3 Cl dxx 58 1.846798 2 C dzz
Vector 83 Occ=0.000000D+00 E= 8.299181D-01
MO Center= -6.8D-01, -5.2D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.247989 2 C s 80 -2.438624 3 Cl s
44 1.565750 2 C px 106 1.413395 4 C px
109 -1.402143 4 C s 40 -1.355540 2 C px
136 -1.299039 6 H s 128 -1.240325 5 H s
42 -1.177013 2 C pz 110 -1.072163 4 C px
Vector 84 Occ=0.000000D+00 E= 8.750659D-01
MO Center= 1.3D-01, -1.4D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.005314 4 C px 40 -2.018557 2 C px
136 -1.686147 6 H s 44 1.558283 2 C px
110 -1.468544 4 C px 108 -1.430660 4 C pz
14 1.402082 1 C s 138 1.363760 6 H s
128 -1.223129 5 H s 126 1.181477 5 H s
Vector 85 Occ=0.000000D+00 E= 9.044038D-01
MO Center= 1.8D-01, -9.6D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.581473 2 C s 109 -6.668264 4 C s
10 -4.629782 1 C s 64 3.400329 3 Cl s
105 3.387477 4 C s 39 -3.126757 2 C s
80 -2.693634 3 Cl s 42 -2.498857 2 C pz
40 -1.771981 2 C px 46 1.711799 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.356463D-01
MO Center= -4.8D-01, -3.4D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648288 2 C s 42 4.608482 2 C pz
40 -3.677780 2 C px 105 -3.052535 4 C s
41 -2.861193 2 C py 106 2.566453 4 C px
177 2.483518 10 H s 176 2.341170 10 H s
10 -2.115185 1 C s 11 -2.088568 1 C px
Vector 87 Occ=0.000000D+00 E= 9.496034D-01
MO Center= -4.8D-01, -7.2D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.985039 2 C s 105 -4.696024 4 C s
43 -4.559402 2 C s 41 -2.740717 2 C py
14 2.676699 1 C s 109 2.558367 4 C s
10 -2.371475 1 C s 46 -2.322821 2 C pz
110 -2.170362 4 C px 64 1.865975 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.787932D-01
MO Center= -4.9D-03, -5.4D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.456036 3 Cl s 39 5.071137 2 C s
14 3.155918 1 C s 35 -2.068739 2 C s
63 1.891099 3 Cl s 43 -1.741130 2 C s
41 1.534268 2 C py 58 -1.529301 2 C dzz
177 -1.534903 10 H s 105 1.400288 4 C s
Vector 89 Occ=0.000000D+00 E= 1.005663D+00
MO Center= -7.3D-01, -4.7D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.718504 2 C s 105 -3.658728 4 C s
39 3.464277 2 C s 109 -2.714093 4 C s
12 -2.312156 1 C py 80 -1.639336 3 Cl s
146 1.614091 7 H s 64 -1.554763 3 Cl s
101 1.410708 4 C s 16 1.289928 1 C py
Vector 90 Occ=0.000000D+00 E= 1.025699D+00
MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.407583 1 C s 64 2.117292 3 Cl s
109 -2.040398 4 C s 43 -1.782196 2 C s
10 -1.768439 1 C s 41 1.481837 2 C py
12 -1.354033 1 C py 128 1.306650 5 H s
40 -1.281809 2 C px 105 1.165836 4 C s
Vector 91 Occ=0.000000D+00 E= 1.086171D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.094414 2 C s 13 -4.004582 1 C pz
42 3.697331 2 C pz 10 -3.665480 1 C s
39 3.232220 2 C s 14 -2.762582 1 C s
64 -2.074158 3 Cl s 166 -1.913697 9 H s
6 1.770516 1 C s 17 1.699759 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.103418D+00
MO Center= -7.8D-01, -4.3D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700749 2 C s 43 6.652803 2 C s
14 -4.775385 1 C s 105 -4.331087 4 C s
41 -3.340479 2 C py 64 -3.203451 3 Cl s
44 -2.607155 2 C px 40 2.340130 2 C px
12 2.030058 1 C py 10 -1.894221 1 C s
Vector 93 Occ=0.000000D+00 E= 1.117016D+00
MO Center= -5.8D-01, -7.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.428987 2 C s 109 -4.523544 4 C s
41 3.831058 2 C py 64 -3.744953 3 Cl s
10 -3.562604 1 C s 46 2.952237 2 C pz
45 -2.366628 2 C py 12 -2.222897 1 C py
13 1.912443 1 C pz 80 -1.840315 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.138580D+00
MO Center= -1.9D-01, -7.7D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.829418 2 C s 39 -4.421353 2 C s
14 -3.905558 1 C s 109 -3.355735 4 C s
42 -2.740141 2 C pz 41 2.501842 2 C py
35 1.951510 2 C s 12 -1.721312 1 C py
176 -1.502453 10 H s 64 1.422022 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.159653D+00
MO Center= -5.9D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.837243 2 C s 10 4.756194 1 C s
105 -2.864352 4 C s 46 2.784173 2 C pz
101 2.782721 4 C s 6 -2.061260 1 C s
178 1.958732 10 H s 119 1.842333 4 C dxx
27 -1.810541 1 C dyy 177 1.756094 10 H s
Vector 96 Occ=0.000000D+00 E= 1.192669D+00
MO Center= -3.1D-01, -8.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.524931 2 C s 105 -10.359034 4 C s
39 8.271110 2 C s 10 -5.430450 1 C s
109 -5.217073 4 C s 14 -4.560995 1 C s
107 -3.614706 4 C py 101 3.524909 4 C s
80 -3.105791 3 Cl s 124 2.605988 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.203143D+00
MO Center= -5.9D-01, -6.1D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.439659 1 C s 105 -5.420450 4 C s
43 3.284047 2 C s 11 3.033150 1 C px
6 -2.743153 1 C s 40 2.737464 2 C px
29 -2.641883 1 C dzz 101 1.820594 4 C s
157 -1.824370 8 H s 27 -1.793477 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.231196D+00
MO Center= -1.3D-01, -6.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.443831 1 C s 43 -4.445518 2 C s
40 4.037971 2 C px 109 3.838881 4 C s
105 -3.791915 4 C s 11 2.961605 1 C px
39 2.478199 2 C s 107 -2.250800 4 C py
110 -1.873918 4 C px 53 -1.804117 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260857D+00
MO Center= -8.5D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.847571 4 C s 10 -3.674927 1 C s
41 3.464966 2 C py 107 3.303799 4 C py
109 -3.132372 4 C s 14 2.890061 1 C s
39 -2.630605 2 C s 80 2.552113 3 Cl s
43 -2.409867 2 C s 106 -2.351341 4 C px
Vector 100 Occ=0.000000D+00 E= 1.264829D+00
MO Center= -4.5D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.995330 2 C s 109 -5.544155 4 C s
39 -5.189714 2 C s 14 -2.899191 1 C s
105 2.908372 4 C s 10 -2.470329 1 C s
58 2.473372 2 C dzz 35 2.410515 2 C s
11 -1.749597 1 C px 41 1.698407 2 C py
Vector 101 Occ=0.000000D+00 E= 1.306550D+00
MO Center= -6.8D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.087384 1 C s 39 -4.033999 2 C s
40 -2.882676 2 C px 10 -2.412363 1 C s
119 2.232073 4 C dxx 136 -2.191543 6 H s
101 1.926445 4 C s 11 1.635869 1 C px
122 1.496959 4 C dyy 107 1.324184 4 C py
Vector 102 Occ=0.000000D+00 E= 1.327272D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.977693 2 C s 10 2.822839 1 C s
39 2.744394 2 C s 109 2.666279 4 C s
6 -2.139005 1 C s 24 -1.880571 1 C dxx
40 -1.760127 2 C px 58 -1.503747 2 C dzz
64 -1.451529 3 Cl s 29 -1.417365 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.355894D+00
MO Center= -6.2D-01, -5.5D-01, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.444112 2 C s 39 -3.917457 2 C s
146 -3.119947 7 H s 101 2.921103 4 C s
119 2.776290 4 C dxx 41 2.671845 2 C py
177 -2.422014 10 H s 42 -2.218656 2 C pz
27 2.171741 1 C dyy 122 2.178860 4 C dyy
Vector 104 Occ=0.000000D+00 E= 1.373634D+00
MO Center= -3.7D-01, -8.1D-01, -5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.364817 2 C s 39 -6.859182 2 C s
14 -5.275498 1 C s 109 -4.802419 4 C s
40 3.779947 2 C px 35 3.083015 2 C s
80 -3.082678 3 Cl s 6 2.772046 1 C s
56 2.785270 2 C dyy 29 2.575384 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.390986D+00
MO Center= -4.2D-01, -1.2D-01, -9.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.672680 2 C s 39 7.467750 2 C s
109 -6.206515 4 C s 177 -3.797395 10 H s
40 -2.543791 2 C px 14 -2.496336 1 C s
80 -2.496370 3 Cl s 10 -1.978637 1 C s
28 -1.791193 1 C dyz 24 -1.642310 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.401128D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.840691 2 C s 43 -5.079811 2 C s
10 -4.543828 1 C s 109 4.543181 4 C s
137 -2.806896 6 H s 35 -2.672471 2 C s
105 -2.581751 4 C s 106 2.247023 4 C px
56 -2.159833 2 C dyy 53 -1.846365 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.416768D+00
MO Center= -6.6D-01, -9.8D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.455794 4 C s 105 4.265750 4 C s
156 2.900487 8 H s 126 2.854183 5 H s
101 -2.709798 4 C s 122 -2.564317 4 C dyy
166 -2.523982 9 H s 13 -2.493629 1 C pz
28 2.254809 1 C dyz 176 -2.209254 10 H s
Vector 108 Occ=0.000000D+00 E= 1.432538D+00
MO Center= -1.9D-01, -8.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.868152 2 C s 10 -7.596454 1 C s
109 -4.807937 4 C s 6 3.527612 1 C s
29 3.333726 1 C dzz 105 3.288218 4 C s
80 -3.254383 3 Cl s 166 -3.206399 9 H s
27 2.570204 1 C dyy 24 2.382253 1 C dxx
Vector 109 Occ=0.000000D+00 E= 1.452899D+00
MO Center= -5.3D-01, -8.9D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.873403 1 C s 6 -5.409019 1 C s
43 4.796387 2 C s 29 -4.314580 1 C dzz
39 -4.096228 2 C s 105 4.038756 4 C s
156 3.414471 8 H s 27 -3.361096 1 C dyy
24 -3.203645 1 C dxx 14 -3.132124 1 C s
Vector 110 Occ=0.000000D+00 E= 1.497670D+00
MO Center= -6.5D-01, -5.1D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.011801 2 C s 43 -9.054859 2 C s
109 8.550070 4 C s 105 -8.275106 4 C s
10 -8.170246 1 C s 14 -3.866227 1 C s
157 3.478080 8 H s 35 -3.147201 2 C s
53 -3.063040 2 C dxx 46 -2.850064 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.515925D+00
MO Center= -4.2D-01, -5.1D-01, -5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.934047 2 C s 10 -5.082813 1 C s
26 -3.213690 1 C dxz 105 3.128582 4 C s
43 -2.682005 2 C s 55 -2.636450 2 C dxz
56 -2.569022 2 C dyy 166 1.916108 9 H s
58 -1.825390 2 C dzz 35 -1.795486 2 C s
Vector 112 Occ=0.000000D+00 E= 1.534415D+00
MO Center= -9.3D-01, -3.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.173230 2 C s 105 -10.465821 4 C s
14 3.631058 1 C s 43 2.986788 2 C s
10 2.899353 1 C s 54 -2.821061 2 C dxy
80 -2.819423 3 Cl s 41 -2.704138 2 C py
157 -2.671678 8 H s 11 -2.500847 1 C px
Vector 113 Occ=0.000000D+00 E= 1.549740D+00
MO Center= -6.8D-01, -4.6D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.187225 2 C s 43 -13.441501 2 C s
14 9.898003 1 C s 10 -7.553896 1 C s
35 -5.936827 2 C s 176 4.766909 10 H s
58 -4.691776 2 C dzz 6 4.479832 1 C s
56 -3.788724 2 C dyy 53 -3.352537 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.648051D+00
MO Center= -2.6D-01, -8.1D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.197517 2 C s 136 5.249779 6 H s
109 -5.152876 4 C s 119 -4.568076 4 C dxx
176 -4.218693 10 H s 64 -3.875523 3 Cl s
57 -3.388433 2 C dyz 101 -3.136266 4 C s
10 -2.863708 1 C s 27 2.743603 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.690695D+00
MO Center= -1.7D-02, -4.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.614085 1 C s 126 -4.647991 5 H s
80 -3.879753 3 Cl s 64 3.794145 3 Cl s
53 -3.467885 2 C dxx 101 3.471918 4 C s
54 3.411711 2 C dxy 6 3.377749 1 C s
123 -3.386510 4 C dyz 25 2.465383 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.762467D+00
MO Center= 4.0D-01, 5.9D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.062379 3 Cl s 39 -6.433608 2 C s
80 -5.534138 3 Cl s 95 -4.635666 3 Cl dzz
90 -4.597781 3 Cl dxx 93 -4.613744 3 Cl dyy
35 3.155554 2 C s 53 2.862208 2 C dxx
109 2.794777 4 C s 58 2.541586 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.247792D+00
MO Center= 4.5D-01, 9.0D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.222120 4 C s 43 -1.598055 2 C s
14 -1.515051 1 C s 74 -1.441586 3 Cl px
75 1.372434 3 Cl py 71 1.285375 3 Cl px
72 -1.226086 3 Cl py 78 -0.904059 3 Cl py
77 0.875687 3 Cl px 76 -0.772316 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.260274D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.518989 2 C s 39 -2.571263 2 C s
76 1.522919 3 Cl pz 14 -1.406427 1 C s
74 -1.406100 3 Cl px 73 -1.360548 3 Cl pz
71 1.241540 3 Cl px 80 -1.167043 3 Cl s
109 -1.022372 4 C s 10 0.990852 1 C s
Vector 119 Occ=0.000000D+00 E= 2.333041D+00
MO Center= 4.9D-01, 8.7D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.710374 2 C s 39 3.185089 2 C s
14 -2.120290 1 C s 105 -2.107556 4 C s
10 -1.982513 1 C s 109 -1.765676 4 C s
85 1.170120 3 Cl dxy 6 0.857802 1 C s
46 0.778779 2 C pz 86 -0.761381 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.354198D+00
MO Center= 5.2D-01, 9.5D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.185606 4 C s 43 2.129174 2 C s
10 1.859737 1 C s 109 -1.638035 4 C s
14 1.349138 1 C s 80 -1.146334 3 Cl s
40 1.019994 2 C px 46 0.985896 2 C pz
107 -0.963143 4 C py 41 -0.885566 2 C py
Vector 121 Occ=0.000000D+00 E= 2.369261D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.843669 3 Cl s 75 1.593165 3 Cl py
42 1.530104 2 C pz 109 -1.537118 4 C s
76 1.269122 3 Cl pz 39 1.245957 2 C s
72 -1.191638 3 Cl py 45 -1.115799 2 C py
73 -0.929454 3 Cl pz 46 -0.826983 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.431590D+00
MO Center= 1.9D-01, 6.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.980676 2 C s 40 -1.516882 2 C px
10 -1.210027 1 C s 101 1.212750 4 C s
126 -1.094741 5 H s 86 1.075566 3 Cl dxz
136 -1.072890 6 H s 156 1.069740 8 H s
43 0.977234 2 C s 109 -0.955016 4 C s
Vector 123 Occ=0.000000D+00 E= 2.467283D+00
MO Center= 4.2D-01, 7.4D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.004577 2 C s 14 2.840391 1 C s
39 2.719526 2 C s 109 1.537416 4 C s
41 -1.242009 2 C py 46 1.172880 2 C pz
177 1.029317 10 H s 105 -0.999103 4 C s
42 0.931938 2 C pz 178 0.934345 10 H s
Vector 124 Occ=0.000000D+00 E= 2.578972D+00
MO Center= -9.8D-01, -1.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.311837 2 C s 109 -3.305224 4 C s
146 -2.680649 7 H s 176 2.364518 10 H s
156 2.340900 8 H s 13 -1.846511 1 C pz
42 1.756951 2 C pz 39 -1.670843 2 C s
14 -1.658459 1 C s 136 -1.330705 6 H s
Vector 125 Occ=0.000000D+00 E= 2.602323D+00
MO Center= 2.7D-01, 5.5D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.468357 3 Cl s 39 -3.875660 2 C s
43 -3.603645 2 C s 90 -1.766469 3 Cl dxx
63 -1.731190 3 Cl s 94 1.517109 3 Cl dyz
41 -1.330488 2 C py 88 -1.276092 3 Cl dyz
14 1.231361 1 C s 109 1.168911 4 C s
Vector 126 Occ=0.000000D+00 E= 2.669144D+00
MO Center= -4.8D-01, -8.7D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.451379 9 H s 109 -2.994831 4 C s
64 -2.848976 3 Cl s 136 -2.599053 6 H s
14 2.567255 1 C s 13 1.363106 1 C pz
80 1.331094 3 Cl s 45 -1.310006 2 C py
44 1.237954 2 C px 41 1.185753 2 C py
Vector 127 Occ=0.000000D+00 E= 2.694834D+00
MO Center= 1.8D-01, -1.3D+00, 7.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.779325 5 H s 109 3.475253 4 C s
136 1.751931 6 H s 64 1.623320 3 Cl s
101 -1.519397 4 C s 128 -1.432550 5 H s
125 -1.188123 5 H s 108 -1.082157 4 C pz
80 -1.058527 3 Cl s 119 -1.050807 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.743745D+00
MO Center= -2.2D-01, -7.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.978976 1 C s 10 -2.312652 1 C s
43 -2.179922 2 C s 146 2.110597 7 H s
156 1.397587 8 H s 39 1.351303 2 C s
136 -1.207506 6 H s 12 -0.965763 1 C py
44 0.793230 2 C px 104 0.773371 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.779573D+00
MO Center= 2.5D-01, -9.3D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.564806 6 H s 176 2.486336 10 H s
43 2.444149 2 C s 126 -1.982196 5 H s
146 -1.875795 7 H s 106 -1.855991 4 C px
166 1.834650 9 H s 12 1.665709 1 C py
110 1.557219 4 C px 138 -1.222734 6 H s
Vector 130 Occ=0.000000D+00 E= 2.852081D+00
MO Center= -1.1D-01, -2.5D-01, -8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.760945 10 H s 42 2.332953 2 C pz
14 2.143363 1 C s 106 1.751656 4 C px
40 -1.712739 2 C px 41 -1.695446 2 C py
136 -1.666795 6 H s 146 1.613656 7 H s
178 -1.606701 10 H s 46 -1.571107 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.873216D+00
MO Center= -3.2D-01, -8.6D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.326395 2 C s 14 5.230978 1 C s
136 2.866342 6 H s 166 2.658639 9 H s
101 -2.489805 4 C s 126 2.489412 5 H s
156 2.404378 8 H s 109 2.273858 4 C s
122 -1.761377 4 C dyy 6 -1.718250 1 C s
Vector 132 Occ=0.000000D+00 E= 2.943226D+00
MO Center= -5.1D-01, -7.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.866960 8 H s 10 -2.576732 1 C s
43 -1.902592 2 C s 126 -1.887750 5 H s
166 1.790355 9 H s 14 1.601930 1 C s
105 1.320264 4 C s 6 -1.069331 1 C s
123 -1.046894 4 C dyz 146 0.962162 7 H s
Vector 133 Occ=0.000000D+00 E= 3.029694D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.708805 7 H s 43 -2.415423 2 C s
136 1.690340 6 H s 109 1.674078 4 C s
12 -1.302619 1 C py 10 -1.278422 1 C s
105 -1.085957 4 C s 25 0.857479 1 C dxy
120 0.794712 4 C dxy 39 -0.768658 2 C s
Vector 134 Occ=0.000000D+00 E= 3.085307D+00
MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.626618 2 C s 166 -2.134313 9 H s
28 1.332418 1 C dyz 156 1.216410 8 H s
13 -1.195381 1 C pz 176 1.073339 10 H s
26 1.053410 1 C dxz 80 -0.902048 3 Cl s
22 -0.851549 1 C dyz 17 0.837095 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.141942D+00
MO Center= -8.0D-01, -4.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.880976 2 C s 109 -1.331224 4 C s
156 1.293928 8 H s 14 -1.103522 1 C s
39 -1.103749 2 C s 126 0.961554 5 H s
26 0.845778 1 C dxz 20 -0.752134 1 C dxz
41 0.704118 2 C py 146 -0.705492 7 H s
Vector 136 Occ=0.000000D+00 E= 3.210830D+00
MO Center= 2.0D-01, -1.2D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.817785 2 C s 126 2.014341 5 H s
123 1.489850 4 C dyz 105 -1.337744 4 C s
156 1.244299 8 H s 39 -1.207506 2 C s
146 1.178508 7 H s 6 -1.089225 1 C s
117 -1.042217 4 C dyz 121 0.961777 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.240732D+00
MO Center= 1.8D-01, -5.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.061667 2 C s 43 -2.830870 2 C s
35 -2.399748 2 C s 64 -1.903269 3 Cl s
53 -1.739264 2 C dxx 41 1.571088 2 C py
57 1.545404 2 C dyz 42 1.525971 2 C pz
109 1.530378 4 C s 101 1.489332 4 C s
Vector 138 Occ=0.000000D+00 E= 3.253240D+00
MO Center= 2.0D-01, -1.2D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.783348 1 C s 43 -2.292984 2 C s
40 1.758842 2 C px 120 -1.625404 4 C dxy
146 -1.534464 7 H s 109 1.383119 4 C s
106 -1.242313 4 C px 114 1.127961 4 C dxy
176 -1.012014 10 H s 166 -0.977033 9 H s
Vector 139 Occ=0.000000D+00 E= 3.317476D+00
MO Center= -2.2D-01, -8.4D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.305841 2 C s 126 2.571603 5 H s
105 -1.588504 4 C s 42 1.526224 2 C pz
10 -1.414747 1 C s 166 -1.299216 9 H s
43 1.281609 2 C s 136 1.271092 6 H s
156 -1.277171 8 H s 11 -1.231427 1 C px
Vector 140 Occ=0.000000D+00 E= 3.322649D+00
MO Center= -3.6D-01, -8.6D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893987 1 C s 105 -3.586027 4 C s
109 2.763935 4 C s 11 2.715330 1 C px
40 2.480253 2 C px 43 -2.116379 2 C s
6 -1.759088 1 C s 101 1.764248 4 C s
29 -1.520020 1 C dzz 39 -1.487575 2 C s
Vector 141 Occ=0.000000D+00 E= 3.391774D+00
MO Center= 1.1D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.561116 8 H s 13 1.466254 1 C pz
105 1.412569 4 C s 42 -1.244376 2 C pz
9 1.079216 1 C pz 10 -1.055079 1 C s
6 1.002512 1 C s 146 -0.918869 7 H s
104 -0.901469 4 C pz 80 -0.858408 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.404782D+00
MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.858132 2 C s 109 -2.637258 4 C s
176 -2.196516 10 H s 42 -1.858810 2 C pz
136 -1.750226 6 H s 41 1.670178 2 C py
35 1.548094 2 C s 53 1.552180 2 C dxx
11 -1.528733 1 C px 10 -1.491772 1 C s
Vector 143 Occ=0.000000D+00 E= 3.414587D+00
MO Center= -1.9D-01, -6.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.111588 2 C s 10 -2.644306 1 C s
40 -2.650615 2 C px 11 -2.025809 1 C px
105 -1.997277 4 C s 14 1.699752 1 C s
101 1.675507 4 C s 126 -1.439226 5 H s
24 -1.337601 1 C dxx 53 1.182770 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.434695D+00
MO Center= -7.0D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.738215 2 C s 156 2.432348 8 H s
10 2.174161 1 C s 9 -2.157197 1 C pz
39 -1.804191 2 C s 57 1.717115 2 C dyz
11 1.518232 1 C px 40 1.370246 2 C px
166 -1.313233 9 H s 13 -1.300672 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.452557D+00
MO Center= -1.2D+00, -4.3D-01, -5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.154889 2 C py 109 -1.830983 4 C s
43 1.512663 2 C s 12 -1.481827 1 C py
105 1.452468 4 C s 25 -1.431708 1 C dxy
26 -1.418820 1 C dxz 136 -1.153192 6 H s
19 1.049771 1 C dxy 39 -1.038865 2 C s
Vector 146 Occ=0.000000D+00 E= 3.477085D+00
MO Center= -3.8D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.197535 2 C s 109 3.680077 4 C s
43 -3.487442 2 C s 105 -3.016370 4 C s
176 2.893974 10 H s 42 2.370905 2 C pz
41 -2.111799 2 C py 58 -1.838482 2 C dzz
106 1.663906 4 C px 38 1.646505 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542743D+00
MO Center= -3.5D-01, -4.2D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.204389 2 C dxy 25 1.918102 1 C dxy
156 -1.790407 8 H s 105 1.730344 4 C s
146 1.731528 7 H s 39 -1.585461 2 C s
55 -1.576648 2 C dxz 8 -1.416981 1 C py
107 1.409980 4 C py 109 -1.251549 4 C s
Vector 148 Occ=0.000000D+00 E= 3.553017D+00
MO Center= -2.6D-01, -4.2D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.339973 2 C s 14 -2.852006 1 C s
176 -2.834267 10 H s 6 2.775544 1 C s
40 2.480834 2 C px 105 -2.403289 4 C s
156 -2.278220 8 H s 166 -2.280090 9 H s
56 2.024007 2 C dyy 29 1.912943 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.569121D+00
MO Center= -6.9D-01, -5.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.449172 2 C s 105 -2.831119 4 C s
39 2.723539 2 C s 166 2.665214 9 H s
28 -2.470746 1 C dyz 57 2.402622 2 C dyz
9 2.252918 1 C pz 176 2.170849 10 H s
156 -2.062675 8 H s 13 2.050648 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.585246D+00
MO Center= -6.2D-01, -4.4D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.912701 7 H s 166 -2.421591 9 H s
8 -2.347571 1 C py 55 2.255826 2 C dxz
12 -1.749041 1 C py 28 1.738497 1 C dyz
126 -1.713173 5 H s 39 1.341516 2 C s
25 1.287410 1 C dxy 26 1.179448 1 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615734D+00
MO Center= -2.8D-01, -6.9D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.964751 2 C s 14 -3.566479 1 C s
136 -2.640596 6 H s 101 2.618988 4 C s
109 -2.572696 4 C s 119 2.306531 4 C dxx
176 -2.243420 10 H s 58 1.903923 2 C dzz
126 -1.888836 5 H s 54 1.810898 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.694283D+00
MO Center= -6.8D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.090713 2 C dxy 120 1.993687 4 C dxy
136 1.887308 6 H s 102 -1.817070 4 C px
123 -1.681379 4 C dyz 146 -1.668163 7 H s
126 -1.646041 5 H s 119 -1.388612 4 C dxx
122 1.045996 4 C dyy 176 -0.964576 10 H s
Vector 153 Occ=0.000000D+00 E= 3.743003D+00
MO Center= -1.1D+00, -7.3D-01, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.778433 2 C s 136 1.759584 6 H s
102 -1.596153 4 C px 120 1.394693 4 C dxy
123 -1.268588 4 C dyz 109 1.251430 4 C s
119 -1.101665 4 C dxx 146 -1.012152 7 H s
126 -0.986689 5 H s 105 -0.840455 4 C s
Vector 154 Occ=0.000000D+00 E= 3.847137D+00
MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.392726 2 C s 25 -0.832515 1 C dxy
39 0.753542 2 C s 176 -0.719042 10 H s
109 -0.689408 4 C s 136 0.613533 6 H s
102 -0.608457 4 C px 129 0.569103 5 H px
132 -0.542509 5 H px 106 0.538618 4 C px
Vector 155 Occ=0.000000D+00 E= 3.876482D+00
MO Center= -7.5D-01, -6.5D-01, -7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511828 1 C s 109 -1.530780 4 C s
39 -1.375990 2 C s 105 1.316712 4 C s
11 -1.248302 1 C px 57 1.223233 2 C dyz
136 -1.148762 6 H s 157 -1.143239 8 H s
110 1.096391 4 C px 46 1.062365 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.894354D+00
MO Center= 6.1D-01, -1.8D+00, 4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595793 2 C s 39 1.377215 2 C s
109 -1.288427 4 C s 80 -1.142713 3 Cl s
10 -1.064048 1 C s 64 -0.830275 3 Cl s
141 0.732495 6 H pz 11 -0.693575 1 C px
144 -0.656721 6 H pz 131 0.638887 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.901762D+00
MO Center= 7.7D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.285121 2 C s 14 -1.507077 1 C s
39 -1.081892 2 C s 44 -0.930652 2 C px
121 -0.851075 4 C dxz 80 -0.746377 3 Cl s
141 -0.724043 6 H pz 46 0.654079 2 C pz
144 0.637254 6 H pz 115 0.601613 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.941140D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.063213 6 H s 42 1.004882 2 C pz
109 -0.994978 4 C s 46 0.869502 2 C pz
176 0.830985 10 H s 177 0.814657 10 H s
64 -0.803205 3 Cl s 119 -0.799006 4 C dxx
40 -0.789277 2 C px 43 0.756217 2 C s
Vector 159 Occ=0.000000D+00 E= 3.961472D+00
MO Center= -9.4D-01, -5.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.308635 1 C s 43 -1.952870 2 C s
11 -1.120713 1 C px 39 -1.102869 2 C s
126 -1.065411 5 H s 44 0.962469 2 C px
64 0.936869 3 Cl s 105 0.935375 4 C s
6 0.915823 1 C s 147 -0.897962 7 H s
Vector 160 Occ=0.000000D+00 E= 4.005837D+00
MO Center= -3.5D-01, 8.3D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.923528 2 C s 41 1.269526 2 C py
40 1.249564 2 C px 14 -1.189663 1 C s
166 0.833244 9 H s 64 -0.703895 3 Cl s
10 0.699223 1 C s 119 0.682554 4 C dxx
136 -0.666363 6 H s 120 -0.661409 4 C dxy
Vector 161 Occ=0.000000D+00 E= 4.013072D+00
MO Center= -4.4D-01, -8.8D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.640241 2 C s 105 -1.820625 4 C s
43 -1.627472 2 C s 14 1.279285 1 C s
107 -1.065215 4 C py 101 0.892263 4 C s
35 -0.878414 2 C s 13 0.835756 1 C pz
109 0.783668 4 C s 122 0.716446 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.044897D+00
MO Center= -1.1D+00, -3.8D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.872071 4 C s 39 -1.511044 2 C s
42 -0.986362 2 C pz 12 0.946674 1 C py
107 0.847722 4 C py 28 0.820706 1 C dyz
106 -0.792748 4 C px 54 -0.713525 2 C dxy
160 0.685969 8 H py 163 -0.685890 8 H py
Vector 163 Occ=0.000000D+00 E= 4.054203D+00
MO Center= -4.2D-01, -6.8D-02, -9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.145544 4 C s 41 1.833355 2 C py
10 -1.496240 1 C s 40 -1.187412 2 C px
43 -1.037321 2 C s 182 0.844379 10 H px
107 0.824191 4 C py 39 -0.819682 2 C s
179 -0.768390 10 H px 13 -0.695275 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.085649D+00
MO Center= -5.8D-01, -1.2D+00, -4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.024943 2 C s 105 -2.388818 4 C s
10 -1.577167 1 C s 107 -1.437876 4 C py
12 1.147387 1 C py 106 1.045493 4 C px
35 -0.900027 2 C s 41 -0.886601 2 C py
40 -0.668157 2 C px 101 0.670373 4 C s
Vector 165 Occ=0.000000D+00 E= 4.185602D+00
MO Center= -9.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.283775 2 C s 105 -2.286700 4 C s
10 -1.943565 1 C s 11 -1.447659 1 C px
126 1.154454 5 H s 40 1.142322 2 C px
121 1.102407 4 C dxz 103 0.837760 4 C py
55 -0.780306 2 C dxz 172 0.698659 9 H px
Vector 166 Occ=0.000000D+00 E= 4.213720D+00
MO Center= -6.3D-01, -6.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531019 2 C s 39 2.726783 2 C s
64 -2.424370 3 Cl s 105 -2.245018 4 C s
136 2.226497 6 H s 109 -2.143420 4 C s
119 -1.451145 4 C dxx 14 1.315042 1 C s
126 1.306869 5 H s 121 1.231210 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.494771D+00
MO Center= -3.7D-01, -8.2D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.094086 2 C s 80 -2.543316 3 Cl s
14 2.338284 1 C s 109 -1.903907 4 C s
177 -1.279427 10 H s 126 -1.120354 5 H s
105 1.103149 4 C s 6 1.080036 1 C s
136 -1.076305 6 H s 46 0.913107 2 C pz
Vector 168 Occ=0.000000D+00 E= 4.507122D+00
MO Center= 4.9D-01, 9.2D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.269615 3 Cl s 63 6.718911 3 Cl s
90 -4.355548 3 Cl dxx 93 -4.306589 3 Cl dyy
95 -4.285993 3 Cl dzz 62 -3.729394 3 Cl s
109 3.573308 4 C s 84 -3.174754 3 Cl dxx
87 -3.176060 3 Cl dyy 89 -3.184992 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.753295D+00
MO Center= -1.6D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.327065 2 C s 36 -1.502188 2 C px
7 -1.263351 1 C px 64 1.210063 3 Cl s
80 -1.205445 3 Cl s 40 -1.066201 2 C px
103 0.977864 4 C py 6 -0.936631 1 C s
14 -0.923816 1 C s 24 -0.905744 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.892863D+00
MO Center= 2.2D-01, -1.2D+00, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.780560 2 C s 14 -1.698215 1 C s
109 -1.256158 4 C s 103 -1.088711 4 C py
127 0.948013 5 H s 37 -0.927213 2 C py
114 0.831152 4 C dxy 80 -0.820970 3 Cl s
104 0.801296 4 C pz 56 0.793966 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.923555D+00
MO Center= 5.2D-01, -9.7D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.012709 2 C s 110 -1.085611 4 C px
14 -1.065857 1 C s 102 1.050810 4 C px
137 1.055789 6 H s 177 -1.010207 10 H s
46 -0.992570 2 C pz 37 -0.874667 2 C py
178 -0.866797 10 H s 139 0.849338 6 H px
Vector 172 Occ=0.000000D+00 E= 4.969322D+00
MO Center= -1.6D+00, -5.3D-01, -8.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.444641 4 C s 166 -1.150723 9 H s
22 1.121982 1 C dyz 64 1.107999 3 Cl s
9 -1.100227 1 C pz 126 0.995453 5 H s
8 -0.929848 1 C py 55 -0.849509 2 C dxz
176 -0.811644 10 H s 167 0.721989 9 H s
Vector 173 Occ=0.000000D+00 E= 4.989549D+00
MO Center= -1.5D+00, -1.5D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513362 2 C s 109 -2.127306 4 C s
8 1.156708 1 C py 54 1.081039 2 C dxy
146 -1.075529 7 H s 9 -0.942168 1 C pz
150 0.818930 7 H py 39 -0.795078 2 C s
55 -0.789946 2 C dxz 156 0.746252 8 H s
Vector 174 Occ=0.000000D+00 E= 8.615889D+00
MO Center= 3.1D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754004 2 C s 101 5.303828 4 C s
43 -4.218546 2 C s 35 3.867228 2 C s
105 3.415283 4 C s 116 -2.347880 4 C dyy
113 -2.334582 4 C dxx 118 -2.334789 4 C dzz
50 -2.228088 2 C dyy 47 -2.202047 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.694352D+00
MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.617810 1 C s 6 6.262681 1 C s
18 -3.030630 1 C dxx 21 -3.031620 1 C dyy
23 -3.037010 1 C dzz 39 2.520346 2 C s
27 -2.454986 1 C dyy 24 -2.388421 1 C dxx
29 -2.371002 1 C dzz 43 -2.040483 2 C s
Vector 176 Occ=0.000000D+00 E= 8.749407D+00
MO Center= 9.8D-02, -8.5D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.920363 2 C s 105 -5.504889 4 C s
101 -4.097424 4 C s 35 3.829890 2 C s
10 -3.440960 1 C s 52 -2.159103 2 C dzz
109 2.149407 4 C s 50 -2.127888 2 C dyy
47 -2.114729 2 C dxx 58 -2.112710 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.418413D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062601 3 Cl s 63 4.922597 3 Cl s
61 -3.140316 3 Cl s 84 -2.626057 3 Cl dxx
87 -2.629090 3 Cl dyy 89 -2.628378 3 Cl dzz
90 -2.041928 3 Cl dxx 93 -2.028275 3 Cl dyy
95 -2.029699 3 Cl dzz 109 1.532027 4 C s
Vector 178 Occ=0.000000D+00 E= 2.582418D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.636710 3 Cl pz 67 2.615310 3 Cl pz
69 -2.223194 3 Cl py 66 -2.204995 3 Cl py
73 -1.879595 3 Cl pz 43 1.702558 2 C s
72 1.582608 3 Cl py 109 -1.074494 4 C s
76 1.022793 3 Cl pz 75 -0.861581 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.584576D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233492 3 Cl px 65 3.207710 3 Cl px
71 -2.306355 3 Cl px 74 1.258953 3 Cl px
69 -1.064233 3 Cl py 66 -1.055839 3 Cl py
72 0.760220 3 Cl py 70 -0.610955 3 Cl pz
67 -0.606168 3 Cl pz 77 -0.599782 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.682733D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492665 3 Cl py 69 2.489726 3 Cl py
67 2.212204 3 Cl pz 70 2.209414 3 Cl pz
39 1.964109 2 C s 72 -1.922382 3 Cl py
73 -1.708405 3 Cl pz 43 -1.370458 2 C s
75 1.350513 3 Cl py 65 1.237170 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.445709D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.973086 4 C s 101 5.597125 4 C s
39 5.416499 2 C s 97 -3.964901 4 C s
43 -3.897434 2 C s 116 -2.424049 4 C dyy
118 -2.415090 4 C dzz 14 2.392641 1 C s
113 -2.392315 4 C dxx 96 2.243091 4 C s
Vector 182 Occ=0.000000D+00 E= 3.482910D+01
MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.670572 1 C s 6 5.464443 1 C s
2 -4.171750 1 C s 39 3.277039 2 C s
105 -3.190159 4 C s 24 -2.592704 1 C dxx
18 -2.561237 1 C dxx 21 -2.536182 1 C dyy
23 -2.547460 1 C dzz 27 -2.536260 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524173D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.467458 2 C s 10 -5.173846 1 C s
105 -4.931010 4 C s 35 4.085353 2 C s
43 -3.988360 2 C s 31 -3.916303 2 C s
58 -3.040439 2 C dzz 53 -2.917538 2 C dxx
56 -2.899985 2 C dyy 109 2.906914 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202768D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979279 3 Cl s 61 -1.767054 3 Cl s
59 -1.555154 3 Cl s 64 1.134129 3 Cl s
63 1.098666 3 Cl s 62 0.780894 3 Cl s
84 -0.620479 3 Cl dxx 87 -0.621009 3 Cl dyy
89 -0.620882 3 Cl dzz 90 -0.452849 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.995 1.000 0.998 0.990
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.985 0.995 0.998 0.996 0.997 0.990 0.986 0.980 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 31
overlap 0.976 0.961 0.968 0.973 0.968 0.980 0.992 0.998 0.996 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 36 35 37 38 39 40
overlap 0.979 0.914 0.914 0.841 0.645 0.892 0.924 0.955 0.918 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.870 0.878 0.993 0.988 0.992 0.986 0.993 0.993 0.973 0.959
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.979 0.999 0.980 0.978 0.968 0.860 0.899 0.993 0.993 0.974
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 69 67 68 70
overlap 0.940 0.820 0.857 0.705 0.684 0.848 0.567 0.852 0.842 0.735
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.655 0.739 0.944 0.906 0.914 0.992 0.992 0.998 0.993 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.986 0.999 0.990 0.996 0.996 0.987 0.986 0.986 0.966 0.974
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.963 0.958 0.993 0.990 0.860 0.865
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.996 0.994 0.994 0.969 0.969 0.979
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.981 0.980 0.983 0.999 0.999 1.000 0.999 1.000 0.998 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 0.998 0.998 0.998 0.998 0.955 0.917 0.856 0.953 0.939
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 140 139
overlap 0.936 0.997 0.996 0.997 0.986 0.958 0.762 0.742 0.736 0.770
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.922 0.972 0.961 0.965 0.996 0.994 0.969 0.962 0.983 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.918 0.872 0.946 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.997 0.998 0.999 0.948 0.948 0.987 0.988 1.000 0.997
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.997 1.000 1.000 0.991 0.996 0.990 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
center of mass
--------------
x = 0.10265448 y = 0.13343325 z = 0.09812985
moments of inertia (a.u.)
------------------
384.973607542386 -42.753452358011 -91.208663031910
-42.753452358011 315.427847205472 -114.569877070890
-91.208663031910 -114.569877070890 477.267119227259
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.324037 -0.714821 0.329724 0.061060
1 0 1 0 -0.637216 0.854752 -1.300601 -0.191367
1 0 0 1 -0.557323 -0.180592 -0.405115 0.028384
2 2 0 0 -23.880521 -76.163957 -74.182379 126.465815
2 1 1 0 -0.710481 -8.516018 -10.606497 18.412033
2 1 0 1 -0.433224 -24.996444 -24.800143 49.363363
2 0 2 0 -24.905280 -93.915062 -83.962195 152.971977
2 0 1 1 -0.925417 -30.031775 -27.466903 56.573261
2 0 0 2 -24.508152 -45.912850 -43.657844 65.062542
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C3Cl1H6-88254.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 865.1 date: Thu Jul 19 20:43:29 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 865.3
Time prior to 1st pass: 865.4
Total DFT energy = -577.770145514133
One electron energy = -1099.299073159173
Coulomb energy = 413.475244127513
Exchange-Corr. energy = -46.325684746995
Nuclear repulsion energy = 154.379368264522
Numeric. integr. density = 40.999988324547
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.892365 -0.522513 -1.165049 0.004574 -0.000120 -0.000102
2 C -0.039219 -0.556673 -1.116802 0.000000 0.000000 0.000000
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 958.0 date: Thu Jul 19 20:45:02 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 958.3
Time prior to 1st pass: 958.3
Total DFT energy = -577.770146851840
One electron energy = -1098.997568532494
Coulomb energy = 413.325158307783
Exchange-Corr. energy = -46.324963424216
Nuclear repulsion energy = 154.227226797087
Numeric. integr. density = 40.999988676563
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.912365 -0.522513 -1.165049 -0.004388 0.000107 0.000096
2 C -0.039219 -0.556673 -1.116802 0.000000 0.000000 0.000000
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1050.7 date: Thu Jul 19 20:46:35 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1051.0
Time prior to 1st pass: 1051.0
Total DFT energy = -577.770142303778
One electron energy = -1099.164513264832
Coulomb energy = 413.409573735836
Exchange-Corr. energy = -46.325415231258
Nuclear repulsion energy = 154.310212456476
Numeric. integr. density = 40.999988245136
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.512513 -1.165049 -0.000088 0.005512 -0.000116
2 C -0.039219 -0.556673 -1.116802 0.000000 0.000000 0.000000
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1143.6 date: Thu Jul 19 20:48:07 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1143.8
Time prior to 1st pass: 1143.8
Total DFT energy = -577.770142487145
One electron energy = -1099.131340016402
Coulomb energy = 413.390455482537
Exchange-Corr. energy = -46.325232258053
Nuclear repulsion energy = 154.295974304773
Numeric. integr. density = 40.999988735266
Total iterative time = 53.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.532513 -1.165049 0.000117 -0.005447 0.000051
2 C -0.039219 -0.556673 -1.116802 0.000000 0.000000 0.000000
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1236.6 date: Thu Jul 19 20:49:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1236.9
Time prior to 1st pass: 1236.9
Total DFT energy = -577.770142768829
One electron energy = -1099.188261366062
Coulomb energy = 413.420643505360
Exchange-Corr. energy = -46.325430625498
Nuclear repulsion energy = 154.322905717371
Numeric. integr. density = 40.999988456978
Total iterative time = 53.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.155049 -0.000070 -0.000132 0.005419
2 C -0.039219 -0.556673 -1.116802 0.000000 0.000000 0.000000
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 1329.1 date: Thu Jul 19 20:51:13 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1329.3
Time prior to 1st pass: 1329.4
Total DFT energy = -577.770142839149
One electron energy = -1099.107550654203
Coulomb energy = 413.379368027442
Exchange-Corr. energy = -46.325216248758
Nuclear repulsion energy = 154.283256036370
Numeric. integr. density = 40.999988588129
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.175049 0.000097 0.000044 -0.005383
2 C -0.039219 -0.556673 -1.116802 0.000000 0.000000 0.000000
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 1421.9 date: Thu Jul 19 20:52:46 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1422.2
Time prior to 1st pass: 1422.2
Total DFT energy = -577.770147373739
One electron energy = -1099.143995708096
Coulomb energy = 413.397821538489
Exchange-Corr. energy = -46.325394064073
Nuclear repulsion energy = 154.301420859941
Numeric. integr. density = 40.999989287249
Total iterative time = 89.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.001855 0.000056 0.000075
2 C -0.029219 -0.556673 -1.116802 0.004527 -0.000478 -0.000721
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 1559.7 date: Thu Jul 19 20:55:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1560.0
Time prior to 1st pass: 1560.0
Total DFT energy = -577.770146632517
One electron energy = -1099.152246537736
Coulomb energy = 413.402403374952
Exchange-Corr. energy = -46.325265439975
Nuclear repulsion energy = 154.304961970242
Numeric. integr. density = 40.999987686202
Total iterative time = 89.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.002013 -0.000069 -0.000085
2 C -0.049219 -0.556673 -1.116802 -0.004646 0.000530 0.000873
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1697.2 date: Thu Jul 19 20:57:21 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1697.5
Time prior to 1st pass: 1697.5
Total DFT energy = -577.770152522329
One electron energy = -1099.170615229382
Coulomb energy = 413.410059121041
Exchange-Corr. energy = -46.325091524685
Nuclear repulsion energy = 154.315495110697
Numeric. integr. density = 40.999988636772
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000078 -0.000668 0.000115
2 C -0.039219 -0.546673 -1.116802 -0.000515 0.003470 -0.001756
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 1799.1 date: Thu Jul 19 20:59:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1799.3
Time prior to 1st pass: 1799.3
Total DFT energy = -577.770152848868
One electron energy = -1099.125679069957
Coulomb energy = 413.390170144636
Exchange-Corr. energy = -46.325564751967
Nuclear repulsion energy = 154.290920828420
Numeric. integr. density = 40.999988304470
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000010 0.000657 -0.000127
2 C -0.039219 -0.566673 -1.116802 0.000515 -0.003458 0.001933
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 1901.0 date: Thu Jul 19 21:00:45 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1901.2
Time prior to 1st pass: 1901.2
Total DFT energy = -577.770148324157
One electron energy = -1099.258321066954
Coulomb energy = 413.456857763148
Exchange-Corr. energy = -46.325529962172
Nuclear repulsion energy = 154.356844941821
Numeric. integr. density = 40.999988511252
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000103 0.000116 -0.000692
2 C -0.039219 -0.556673 -1.106802 -0.000785 -0.001858 0.004089
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 2002.2 date: Thu Jul 19 21:02:26 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2002.5
Time prior to 1st pass: 2002.5
Total DFT energy = -577.770149670580
One electron energy = -1099.037475753780
Coulomb energy = 413.343149212351
Exchange-Corr. energy = -46.325122992060
Nuclear repulsion energy = 154.249299862909
Numeric. integr. density = 40.999988496155
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000020 -0.000130 0.000683
2 C -0.039219 -0.556673 -1.126802 0.000788 0.001956 -0.003991
3 Cl 1.043781 1.924726 1.306196 0.000000 0.000000 0.000000
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 2104.2 date: Thu Jul 19 21:04:08 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2104.5
Time prior to 1st pass: 2104.5
Total DFT energy = -577.770168363410
One electron energy = -1099.027473297881
Coulomb energy = 413.339891487407
Exchange-Corr. energy = -46.324815299980
Nuclear repulsion energy = 154.242228747042
Numeric. integr. density = 40.999988377015
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000072 -0.000194 -0.000220
2 C -0.039219 -0.556673 -1.116802 -0.000266 0.000169 0.000111
3 Cl 1.053781 1.924726 1.306196 0.000293 0.000109 0.000133
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 2210.2 date: Thu Jul 19 21:05:54 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2210.4
Time prior to 1st pass: 2210.5
Total DFT energy = -577.770168046574
One electron energy = -1099.268376939504
Coulomb energy = 413.460146979993
Exchange-Corr. energy = -46.325833452098
Nuclear repulsion energy = 154.363895365035
Numeric. integr. density = 40.999988626894
Total iterative time = 53.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000160 0.000184 0.000209
2 C -0.039219 -0.556673 -1.116802 0.000227 -0.000108 0.000047
3 Cl 1.033781 1.924726 1.306196 -0.000300 -0.000184 -0.000208
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 2316.1 date: Thu Jul 19 21:07:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2316.4
Time prior to 1st pass: 2316.4
Total DFT energy = -577.770166447017
One electron energy = -1098.904526605494
Coulomb energy = 413.278649580676
Exchange-Corr. energy = -46.324209537534
Nuclear repulsion energy = 154.179920115334
Numeric. integr. density = 40.999988263649
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000030 -0.000075 -0.000111
2 C -0.039219 -0.556673 -1.116802 -0.000092 -0.000047 -0.000018
3 Cl 1.043781 1.934726 1.306196 0.000145 0.000538 0.000345
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 2421.9 date: Thu Jul 19 21:09:26 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2422.2
Time prior to 1st pass: 2422.2
Total DFT energy = -577.770165736791
One electron energy = -1099.391955693896
Coulomb energy = 413.521648175794
Exchange-Corr. energy = -46.326441021804
Nuclear repulsion energy = 154.426582803114
Numeric. integr. density = 40.999988757681
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000117 0.000064 0.000100
2 C -0.039219 -0.556673 -1.116802 0.000055 0.000113 0.000183
3 Cl 1.043781 1.914726 1.306196 -0.000155 -0.000619 -0.000428
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 2528.0 date: Thu Jul 19 21:11:12 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2528.3
Time prior to 1st pass: 2528.3
Total DFT energy = -577.770166608385
One electron energy = -1098.955807794390
Coulomb energy = 413.303154985400
Exchange-Corr. energy = -46.324166857529
Nuclear repulsion energy = 154.206653058134
Numeric. integr. density = 40.999988273067
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000032 -0.000091 -0.000105
2 C -0.039219 -0.556673 -1.116802 -0.000068 0.000210 -0.000266
3 Cl 1.043781 1.924726 1.316196 0.000168 0.000347 0.000527
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 2634.2 date: Thu Jul 19 21:12:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2634.5
Time prior to 1st pass: 2634.5
Total DFT energy = -577.770165731110
One electron energy = -1099.340281692748
Coulomb energy = 413.496934171892
Exchange-Corr. energy = -46.326481690379
Nuclear repulsion energy = 154.399663480125
Numeric. integr. density = 40.999988687815
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000120 0.000079 0.000094
2 C -0.039219 -0.556673 -1.116802 0.000031 -0.000143 0.000430
3 Cl 1.043781 1.924726 1.296196 -0.000177 -0.000429 -0.000609
4 C 1.132053 -2.928802 -0.366897 0.000000 0.000000 0.000000
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 2740.1 date: Thu Jul 19 21:14:44 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2740.4
Time prior to 1st pass: 2740.4
Total DFT energy = -577.770141659079
One electron energy = -1099.086772255065
Coulomb energy = 413.371331209407
Exchange-Corr. energy = -46.325232523738
Nuclear repulsion energy = 154.270531910316
Numeric. integr. density = 40.999988198963
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000173 0.000293 -0.000099
2 C -0.039219 -0.556673 -1.116802 -0.001174 0.000641 -0.000031
3 Cl 1.043781 1.924726 1.306196 0.000058 -0.000001 0.000032
4 C 1.142053 -2.928802 -0.366897 0.005502 -0.000641 -0.001530
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 2847.7 date: Thu Jul 19 21:16:32 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2848.0
Time prior to 1st pass: 2848.0
Total DFT energy = -577.770142360272
One electron energy = -1099.209326336536
Coulomb energy = 413.428841961636
Exchange-Corr. energy = -46.325425099253
Nuclear repulsion energy = 154.335767113882
Numeric. integr. density = 40.999988797530
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000263 -0.000305 0.000089
2 C -0.039219 -0.556673 -1.116802 0.001132 -0.000599 0.000189
3 Cl 1.043781 1.924726 1.306196 -0.000063 -0.000070 -0.000104
4 C 1.122053 -2.928802 -0.366897 -0.005359 0.000669 0.001504
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 2955.1 date: Thu Jul 19 21:18:19 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2955.3
Time prior to 1st pass: 2955.4
Total DFT energy = -577.770148376561
One electron energy = -1099.307095446399
Coulomb energy = 413.480149418531
Exchange-Corr. energy = -46.325893407748
Nuclear repulsion energy = 154.382691059055
Numeric. integr. density = 40.999988587497
Total iterative time = 89.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000117 -0.000018 -0.000002
2 C -0.039219 -0.556673 -1.116802 0.000772 -0.001746 0.000927
3 Cl 1.043781 1.924726 1.306196 -0.000066 -0.000455 -0.000281
4 C 1.132053 -2.918802 -0.366897 -0.000638 0.004304 -0.001893
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 3098.2 date: Thu Jul 19 21:20:42 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3098.5
Time prior to 1st pass: 3098.5
Total DFT energy = -577.770149066918
One electron energy = -1098.989593065809
Coulomb energy = 413.320306299084
Exchange-Corr. energy = -46.324765821751
Nuclear repulsion energy = 154.223903521558
Numeric. integr. density = 40.999988417849
Total iterative time = 89.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000029 0.000006 -0.000009
2 C -0.039219 -0.556673 -1.116802 -0.000778 0.001758 -0.000745
3 Cl 1.043781 1.924726 1.306196 0.000058 0.000377 0.000204
4 C 1.132053 -2.938802 -0.366897 0.000625 -0.004200 0.001898
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 3241.3 date: Thu Jul 19 21:23:05 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3241.6
Time prior to 1st pass: 3241.6
Total DFT energy = -577.770156456918
One electron energy = -1099.151829363255
Coulomb energy = 413.404344037726
Exchange-Corr. energy = -46.325576312646
Nuclear repulsion energy = 154.302905181257
Numeric. integr. density = 40.999988378090
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000015 -0.000022 0.000011
2 C -0.039219 -0.556673 -1.116802 -0.000095 0.000605 -0.000696
3 Cl 1.043781 1.924726 1.306196 0.000037 -0.000149 0.000004
4 C 1.132053 -2.928802 -0.356897 -0.001513 -0.001875 0.002649
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 3348.7 date: Thu Jul 19 21:24:52 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3349.0
Time prior to 1st pass: 3349.0
Total DFT energy = -577.770156452968
One electron energy = -1099.143928337416
Coulomb energy = 413.395696414937
Exchange-Corr. energy = -46.325069315700
Nuclear repulsion energy = 154.303144785211
Numeric. integr. density = 40.999988608496
Total iterative time = 53.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000073 0.000010 -0.000022
2 C -0.039219 -0.556673 -1.116802 0.000058 -0.000555 0.000846
3 Cl 1.043781 1.924726 1.306196 -0.000042 0.000079 -0.000075
4 C 1.132053 -2.928802 -0.376897 0.001525 0.001900 -0.002634
5 H 0.170674 -4.178776 0.957596 0.000000 0.000000 0.000000
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 3455.9 date: Thu Jul 19 21:26:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3456.2
Time prior to 1st pass: 3456.2
Total DFT energy = -577.770164263939
One electron energy = -1099.158494762027
Coulomb energy = 413.405434109336
Exchange-Corr. energy = -46.326078297739
Nuclear repulsion energy = 154.308974686491
Numeric. integr. density = 40.999988875981
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000066 -0.000012 -0.000017
2 C -0.039219 -0.556673 -1.116802 0.000052 0.000075 -0.000013
3 Cl 1.043781 1.924726 1.306196 -0.000001 -0.000021 -0.000028
4 C 1.132053 -2.928802 -0.366897 -0.001084 -0.000693 0.000941
5 H 0.180674 -4.178776 0.957596 0.001073 0.000760 -0.001037
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 3563.6 date: Thu Jul 19 21:28:27 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3563.8
Time prior to 1st pass: 3563.8
Total DFT energy = -577.770164192264
One electron energy = -1099.137694623404
Coulomb energy = 413.394797864974
Exchange-Corr. energy = -46.324571434970
Nuclear repulsion energy = 154.297304001137
Numeric. integr. density = 40.999988115823
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000022 -0.000000 0.000005
2 C -0.039219 -0.556673 -1.116802 -0.000092 -0.000017 0.000168
3 Cl 1.043781 1.924726 1.306196 -0.000005 -0.000054 -0.000045
4 C 1.132053 -2.928802 -0.366897 0.001135 0.000736 -0.000934
5 H 0.160674 -4.178776 0.957596 -0.001088 -0.000785 0.000977
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 3671.1 date: Thu Jul 19 21:30:15 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3671.3
Time prior to 1st pass: 3671.4
Total DFT energy = -577.770162292784
One electron energy = -1099.183511008059
Coulomb energy = 413.418085015029
Exchange-Corr. energy = -46.326363234199
Nuclear repulsion energy = 154.321626934444
Numeric. integr. density = 40.999988361339
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000033 0.000000 -0.000010
2 C -0.039219 -0.556673 -1.116802 -0.000140 -0.000135 0.000258
3 Cl 1.043781 1.924726 1.306196 0.000001 -0.000007 -0.000029
4 C 1.132053 -2.928802 -0.366897 -0.000695 -0.001374 0.001168
5 H 0.170674 -4.168776 0.957596 0.000773 0.001462 -0.001357
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 3778.6 date: Thu Jul 19 21:32:02 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3778.9
Time prior to 1st pass: 3778.9
Total DFT energy = -577.770161957719
One electron energy = -1099.112791138009
Coulomb energy = 413.382199470760
Exchange-Corr. energy = -46.324289873640
Nuclear repulsion energy = 154.284719583170
Numeric. integr. density = 40.999988594885
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000055 -0.000012 -0.000001
2 C -0.039219 -0.556673 -1.116802 0.000099 0.000191 -0.000100
3 Cl 1.043781 1.924726 1.306196 -0.000007 -0.000065 -0.000044
4 C 1.132053 -2.928802 -0.366897 0.000724 0.001418 -0.001148
5 H 0.170674 -4.188776 0.957596 -0.000769 -0.001490 0.001283
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 3886.2 date: Thu Jul 19 21:33:50 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3886.5
Time prior to 1st pass: 3886.5
Total DFT energy = -577.770162421790
One electron energy = -1099.124493476802
Coulomb energy = 413.387745216300
Exchange-Corr. energy = -46.324247381821
Nuclear repulsion energy = 154.290833220533
Numeric. integr. density = 40.999988713260
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000047 -0.000010 -0.000007
2 C -0.039219 -0.556673 -1.116802 0.000020 0.000097 0.000081
3 Cl 1.043781 1.924726 1.306196 -0.000006 -0.000046 -0.000044
4 C 1.132053 -2.928802 -0.366897 0.000971 0.001226 -0.001447
5 H 0.170674 -4.178776 0.967596 -0.001001 -0.001322 0.001429
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 3993.8 date: Thu Jul 19 21:35:38 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3994.0
Time prior to 1st pass: 3994.0
Total DFT energy = -577.770161927558
One electron energy = -1099.171772057860
Coulomb energy = 413.412532594030
Exchange-Corr. energy = -46.326407605514
Nuclear repulsion energy = 154.315485141786
Numeric. integr. density = 40.999988259232
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000041 -0.000002 -0.000004
2 C -0.039219 -0.556673 -1.116802 -0.000061 -0.000040 0.000074
3 Cl 1.043781 1.924726 1.306196 0.000000 -0.000029 -0.000029
4 C 1.132053 -2.928802 -0.366897 -0.000946 -0.001202 0.001453
5 H 0.170674 -4.178776 0.947596 0.001010 0.001316 -0.001486
6 H 3.098244 -3.317198 -0.827216 0.000000 0.000000 0.000000
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 4101.5 date: Thu Jul 19 21:37:25 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4101.7
Time prior to 1st pass: 4101.7
Total DFT energy = -577.770154219610
One electron energy = -1099.111217793214
Coulomb energy = 413.381811588035
Exchange-Corr. energy = -46.323631783729
Nuclear repulsion energy = 154.282883769298
Numeric. integr. density = 40.999988307524
Total iterative time = 71.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000056 0.000020 -0.000006
2 C -0.039219 -0.556673 -1.116802 -0.000095 0.000002 0.000092
3 Cl 1.043781 1.924726 1.306196 0.000001 -0.000036 -0.000035
4 C 1.132053 -2.928802 -0.366897 -0.003003 0.000577 0.000720
5 H 0.170674 -4.178776 0.957596 -0.000067 0.000026 -0.000023
6 H 3.108244 -3.317198 -0.827216 0.003135 -0.000595 -0.000731
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 4226.8 date: Thu Jul 19 21:39:31 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4227.1
Time prior to 1st pass: 4227.1
Total DFT energy = -577.770153709656
One electron energy = -1099.185127414075
Coulomb energy = 413.418444744240
Exchange-Corr. energy = -46.327028749930
Nuclear repulsion energy = 154.323557710109
Numeric. integr. density = 40.999988669184
Total iterative time = 71.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7542 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000032 -0.000031 -0.000006
2 C -0.039219 -0.556673 -1.116802 0.000054 0.000056 0.000065
3 Cl 1.043781 1.924726 1.306196 -0.000007 -0.000038 -0.000038
4 C 1.132053 -2.928802 -0.366897 0.003140 -0.000547 -0.000753
5 H 0.170674 -4.178776 0.957596 0.000053 -0.000061 -0.000024
6 H 3.088244 -3.317198 -0.827216 -0.003240 0.000609 0.000779
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 4352.5 date: Thu Jul 19 21:41:36 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4352.7
Time prior to 1st pass: 4352.7
Total DFT energy = -577.770167505379
One electron energy = -1099.167364016231
Coulomb energy = 413.409791166512
Exchange-Corr. energy = -46.325649607768
Nuclear repulsion energy = 154.313054952108
Numeric. integr. density = 40.999988290240
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000043 -0.000050 0.000012
2 C -0.039219 -0.556673 -1.116802 0.000241 0.000010 0.000028
3 Cl 1.043781 1.924726 1.306196 -0.000006 -0.000023 -0.000031
4 C 1.132053 -2.928802 -0.366897 0.000502 -0.000492 0.000029
5 H 0.170674 -4.178776 0.957596 -0.000151 0.000049 0.000012
6 H 3.098244 -3.307198 -0.827216 -0.000607 0.000481 -0.000025
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 4460.0 date: Thu Jul 19 21:43:24 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4460.2
Time prior to 1st pass: 4460.2
Total DFT energy = -577.770167386041
One electron energy = -1099.128817535319
Coulomb energy = 413.390439070337
Exchange-Corr. energy = -46.324996702518
Nuclear repulsion energy = 154.293207781458
Numeric. integr. density = 40.999988655751
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000045 0.000038 -0.000023
2 C -0.039219 -0.556673 -1.116802 -0.000280 0.000047 0.000129
3 Cl 1.043781 1.924726 1.306196 0.000001 -0.000050 -0.000042
4 C 1.132053 -2.928802 -0.366897 -0.000465 0.000552 -0.000032
5 H 0.170674 -4.178776 0.957596 0.000137 -0.000085 -0.000059
6 H 3.098244 -3.327198 -0.827216 0.000598 -0.000496 0.000042
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 4567.6 date: Thu Jul 19 21:45:11 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4567.9
Time prior to 1st pass: 4567.9
Total DFT energy = -577.770167899990
One electron energy = -1099.156042538287
Coulomb energy = 413.403681102077
Exchange-Corr. energy = -46.325639412277
Nuclear repulsion energy = 154.307832948495
Numeric. integr. density = 40.999988487311
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000039 0.000007 0.000004
2 C -0.039219 -0.556673 -1.116802 -0.000088 0.000023 0.000107
3 Cl 1.043781 1.924726 1.306196 -0.000003 -0.000019 -0.000028
4 C 1.132053 -2.928802 -0.366897 0.000703 0.000066 -0.000436
5 H 0.170674 -4.178776 0.957596 0.000154 -0.000043 -0.000021
6 H 3.098244 -3.317198 -0.817216 -0.000763 -0.000038 0.000382
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 4675.2 date: Thu Jul 19 21:46:59 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4675.5
Time prior to 1st pass: 4675.5
Total DFT energy = -577.770168099537
One electron energy = -1099.140102031907
Coulomb energy = 413.396535371976
Exchange-Corr. energy = -46.325007852531
Nuclear repulsion energy = 154.298406412924
Numeric. integr. density = 40.999988461117
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000049 -0.000019 -0.000015
2 C -0.039219 -0.556673 -1.116802 0.000047 0.000034 0.000049
3 Cl 1.043781 1.924726 1.306196 -0.000003 -0.000054 -0.000045
4 C 1.132053 -2.928802 -0.366897 -0.000665 -0.000011 0.000438
5 H 0.170674 -4.178776 0.957596 -0.000167 0.000009 -0.000024
6 H 3.098244 -3.317198 -0.837216 0.000754 0.000027 -0.000371
7 H -3.623096 1.375081 -1.578393 0.000000 0.000000 0.000000
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 4783.1 date: Thu Jul 19 21:48:47 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4783.3
Time prior to 1st pass: 4783.4
Total DFT energy = -577.770165739254
One electron energy = -1099.173815030025
Coulomb energy = 413.411950332847
Exchange-Corr. energy = -46.325832808457
Nuclear repulsion energy = 154.317531766381
Numeric. integr. density = 40.999988288909
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000666 0.000773 -0.000170
2 C -0.039219 -0.556673 -1.116802 -0.000150 0.000337 -0.000005
3 Cl 1.043781 1.924726 1.306196 0.000012 -0.000039 -0.000032
4 C 1.132053 -2.928802 -0.366897 -0.000040 0.000019 0.000013
5 H 0.170674 -4.178776 0.957596 -0.000006 -0.000019 -0.000024
6 H 3.098244 -3.317198 -0.827216 -0.000011 0.000009 0.000003
7 H -3.613096 1.375081 -1.578393 0.000805 -0.000886 0.000179
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 4890.8 date: Thu Jul 19 21:50:35 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4891.1
Time prior to 1st pass: 4891.1
Total DFT energy = -577.770165696560
One electron energy = -1099.122403413805
Coulomb energy = 413.388291891757
Exchange-Corr. energy = -46.324814593775
Nuclear repulsion energy = 154.288760419263
Numeric. integr. density = 40.999988669990
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000761 -0.000780 0.000158
2 C -0.039219 -0.556673 -1.116802 0.000108 -0.000278 0.000161
3 Cl 1.043781 1.924726 1.306196 -0.000018 -0.000034 -0.000041
4 C 1.132053 -2.928802 -0.366897 0.000087 0.000035 -0.000019
5 H 0.170674 -4.178776 0.957596 -0.000007 -0.000016 -0.000022
6 H 3.098244 -3.317198 -0.827216 -0.000006 -0.000018 0.000016
7 H -3.633096 1.375081 -1.578393 -0.000823 0.000883 -0.000201
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 4998.4 date: Thu Jul 19 21:52:22 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4998.7
Time prior to 1st pass: 4998.7
Total DFT energy = -577.770155233148
One electron energy = -1099.119790596104
Coulomb energy = 413.387101470878
Exchange-Corr. energy = -46.323968344585
Nuclear repulsion energy = 154.286502236663
Numeric. integr. density = 40.999988300278
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000836 -0.002598 0.000477
2 C -0.039219 -0.556673 -1.116802 -0.000023 0.000041 0.000075
3 Cl 1.043781 1.924726 1.306196 -0.000011 -0.000028 -0.000038
4 C 1.132053 -2.928802 -0.366897 0.000036 0.000022 -0.000008
5 H 0.170674 -4.178776 0.957596 -0.000011 -0.000018 -0.000024
6 H 3.098244 -3.317198 -0.827216 -0.000010 0.000000 0.000014
7 H -3.623096 1.385081 -1.578393 -0.000875 0.002809 -0.000528
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 5106.0 date: Thu Jul 19 21:54:10 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5106.3
Time prior to 1st pass: 5106.3
Total DFT energy = -577.770154920530
One electron energy = -1099.176585402075
Coulomb energy = 413.413216062887
Exchange-Corr. energy = -46.326693858194
Nuclear repulsion energy = 154.319908276852
Numeric. integr. density = 40.999988685913
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000784 0.002660 -0.000509
2 C -0.039219 -0.556673 -1.116802 -0.000016 0.000015 0.000082
3 Cl 1.043781 1.924726 1.306196 0.000004 -0.000046 -0.000036
4 C 1.132053 -2.928802 -0.366897 0.000012 0.000031 0.000002
5 H 0.170674 -4.178776 0.957596 -0.000003 -0.000016 -0.000023
6 H 3.098244 -3.317198 -0.827216 -0.000007 -0.000009 0.000005
7 H -3.623096 1.365081 -1.578393 0.000896 -0.002879 0.000526
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 5213.7 date: Thu Jul 19 21:55:57 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5214.0
Time prior to 1st pass: 5214.0
Total DFT energy = -577.770167281719
One electron energy = -1099.159374813920
Coulomb energy = 413.405014438142
Exchange-Corr. energy = -46.325575084758
Nuclear repulsion energy = 154.309768178817
Numeric. integr. density = 40.999988421377
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000113 0.000472 -0.000538
2 C -0.039219 -0.556673 -1.116802 -0.000033 0.000031 0.000057
3 Cl 1.043781 1.924726 1.306196 -0.000002 -0.000034 -0.000038
4 C 1.132053 -2.928802 -0.366897 0.000018 0.000030 0.000007
5 H 0.170674 -4.178776 0.957596 -0.000005 -0.000020 -0.000022
6 H 3.098244 -3.317198 -0.827216 -0.000010 -0.000004 0.000011
7 H -3.623096 1.375081 -1.568393 0.000183 -0.000524 0.000530
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 5321.5 date: Thu Jul 19 21:57:45 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5321.7
Time prior to 1st pass: 5321.7
Total DFT energy = -577.770167045528
One electron energy = -1099.136767676201
Coulomb energy = 413.395198805518
Exchange-Corr. energy = -46.325070869584
Nuclear repulsion energy = 154.296472694740
Numeric. integr. density = 40.999988521571
Total iterative time = 53.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000202 -0.000490 0.000533
2 C -0.039219 -0.556673 -1.116802 -0.000007 0.000026 0.000099
3 Cl 1.043781 1.924726 1.306196 -0.000004 -0.000040 -0.000036
4 C 1.132053 -2.928802 -0.366897 0.000030 0.000023 -0.000013
5 H 0.170674 -4.178776 0.957596 -0.000009 -0.000015 -0.000024
6 H 3.098244 -3.317198 -0.827216 -0.000008 -0.000005 0.000008
7 H -3.623096 1.375081 -1.588393 -0.000199 0.000531 -0.000558
8 H -3.679199 -1.143447 0.655297 0.000000 0.000000 0.000000
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 5428.9 date: Thu Jul 19 21:59:33 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5429.2
Time prior to 1st pass: 5429.2
Total DFT energy = -577.770165517505
One electron energy = -1099.175913559527
Coulomb energy = 413.412849153330
Exchange-Corr. energy = -46.325851699047
Nuclear repulsion energy = 154.318750587739
Numeric. integr. density = 40.999988397148
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000706 -0.000271 0.000795
2 C -0.039219 -0.556673 -1.116802 -0.000183 -0.000088 0.000379
3 Cl 1.043781 1.924726 1.306196 0.000015 -0.000025 -0.000032
4 C 1.132053 -2.928802 -0.366897 0.000037 0.000015 0.000001
5 H 0.170674 -4.178776 0.957596 -0.000003 -0.000009 -0.000029
6 H 3.098244 -3.317198 -0.827216 -0.000005 -0.000005 0.000006
7 H -3.623096 1.375081 -1.578393 0.000029 0.000021 -0.000110
8 H -3.669199 -1.143447 0.655297 0.000852 0.000314 -0.000897
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 5536.7 date: Thu Jul 19 22:01:20 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5537.0
Time prior to 1st pass: 5537.0
Total DFT energy = -577.770165354892
One electron energy = -1099.120314768419
Coulomb energy = 413.387395205496
Exchange-Corr. energy = -46.324795649458
Nuclear repulsion energy = 154.287549857489
Numeric. integr. density = 40.999988567634
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000801 0.000258 -0.000800
2 C -0.039219 -0.556673 -1.116802 0.000142 0.000145 -0.000221
3 Cl 1.043781 1.924726 1.306196 -0.000021 -0.000049 -0.000041
4 C 1.132053 -2.928802 -0.366897 0.000011 0.000038 -0.000007
5 H 0.170674 -4.178776 0.957596 -0.000010 -0.000027 -0.000018
6 H 3.098244 -3.317198 -0.827216 -0.000013 -0.000004 0.000013
7 H -3.623096 1.375081 -1.578393 -0.000043 -0.000018 0.000086
8 H -3.689199 -1.143447 0.655297 -0.000879 -0.000292 0.000917
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 5644.4 date: Thu Jul 19 22:03:08 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5644.6
Time prior to 1st pass: 5644.6
Total DFT energy = -577.770166343048
One electron energy = -1099.159566375420
Coulomb energy = 413.404936923578
Exchange-Corr. energy = -46.325704501524
Nuclear repulsion energy = 154.310167610319
Numeric. integr. density = 40.999988792970
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000217 -0.000666 0.000677
2 C -0.039219 -0.556673 -1.116802 -0.000043 0.000015 0.000068
3 Cl 1.043781 1.924726 1.306196 0.000001 -0.000038 -0.000033
4 C 1.132053 -2.928802 -0.366897 0.000028 0.000033 -0.000012
5 H 0.170674 -4.178776 0.957596 -0.000007 -0.000015 -0.000022
6 H 3.098244 -3.317198 -0.827216 -0.000009 -0.000006 0.000009
7 H -3.623096 1.375081 -1.578393 -0.000116 -0.000075 0.000234
8 H -3.679199 -1.133447 0.655297 0.000293 0.000687 -0.000738
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 5752.0 date: Thu Jul 19 22:04:56 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5752.3
Time prior to 1st pass: 5752.3
Total DFT energy = -577.770166523222
One electron energy = -1099.136582405621
Coulomb energy = 413.395272852599
Exchange-Corr. energy = -46.324941639389
Nuclear repulsion energy = 154.296084669189
Numeric. integr. density = 40.999988174371
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000303 0.000661 -0.000689
2 C -0.039219 -0.556673 -1.116802 0.000004 0.000042 0.000087
3 Cl 1.043781 1.924726 1.306196 -0.000006 -0.000036 -0.000040
4 C 1.132053 -2.928802 -0.366897 0.000020 0.000021 0.000006
5 H 0.170674 -4.178776 0.957596 -0.000007 -0.000020 -0.000025
6 H 3.098244 -3.317198 -0.827216 -0.000009 -0.000003 0.000010
7 H -3.623096 1.375081 -1.578393 0.000102 0.000077 -0.000255
8 H -3.679199 -1.153447 0.655297 -0.000315 -0.000673 0.000763
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 5859.7 date: Thu Jul 19 22:06:43 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5860.0
Time prior to 1st pass: 5860.0
Total DFT energy = -577.770156227499
One electron energy = -1099.122744232740
Coulomb energy = 413.388679950967
Exchange-Corr. energy = -46.324038093070
Nuclear repulsion energy = 154.287946147344
Numeric. integr. density = 40.999988632881
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000848 0.000669 -0.002398
2 C -0.039219 -0.556673 -1.116802 -0.000010 0.000034 0.000087
3 Cl 1.043781 1.924726 1.306196 -0.000006 -0.000036 -0.000027
4 C 1.132053 -2.928802 -0.366897 0.000027 0.000017 0.000000
5 H 0.170674 -4.178776 0.957596 -0.000004 -0.000026 -0.000020
6 H 3.098244 -3.317198 -0.827216 -0.000010 -0.000006 0.000012
7 H -3.623096 1.375081 -1.578393 0.000004 0.000014 -0.000062
8 H -3.679199 -1.143447 0.665297 -0.000904 -0.000727 0.002603
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 5967.6 date: Thu Jul 19 22:08:31 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5967.8
Time prior to 1st pass: 5967.8
Total DFT energy = -577.770156267749
One electron energy = -1099.173600434843
Coulomb energy = 413.411621873341
Exchange-Corr. energy = -46.326622405554
Nuclear repulsion energy = 154.318444699306
Numeric. integr. density = 40.999988342677
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000795 -0.000709 0.002448
2 C -0.039219 -0.556673 -1.116802 -0.000029 0.000024 0.000068
3 Cl 1.043781 1.924726 1.306196 -0.000000 -0.000037 -0.000047
4 C 1.132053 -2.928802 -0.366897 0.000021 0.000036 -0.000006
5 H 0.170674 -4.178776 0.957596 -0.000010 -0.000010 -0.000027
6 H 3.098244 -3.317198 -0.827216 -0.000007 -0.000004 0.000008
7 H -3.623096 1.375081 -1.578393 -0.000018 -0.000011 0.000038
8 H -3.679199 -1.143447 0.645297 0.000916 0.000774 -0.002639
9 H -3.577247 -1.821037 -2.642755 0.000000 0.000000 0.000000
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 6075.2 date: Thu Jul 19 22:10:19 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6075.5
Time prior to 1st pass: 6075.5
Total DFT energy = -577.770166053775
One electron energy = -1099.171306376326
Coulomb energy = 413.411373310211
Exchange-Corr. energy = -46.325807202004
Nuclear repulsion energy = 154.315574214344
Numeric. integr. density = 40.999988394323
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000632 -0.000497 -0.000561
2 C -0.039219 -0.556673 -1.116802 -0.000122 -0.000161 -0.000144
3 Cl 1.043781 1.924726 1.306196 -0.000049 -0.000048 -0.000054
4 C 1.132053 -2.928802 -0.366897 0.000025 0.000028 -0.000001
5 H 0.170674 -4.178776 0.957596 -0.000007 -0.000015 -0.000028
6 H 3.098244 -3.317198 -0.827216 -0.000008 -0.000005 0.000011
7 H -3.623096 1.375081 -1.578393 0.000024 0.000056 0.000073
8 H -3.679199 -1.143447 0.655297 0.000023 0.000092 0.000084
9 H -3.567247 -1.821037 -2.642755 0.000741 0.000546 0.000627
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 6182.9 date: Thu Jul 19 22:12:07 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6183.1
Time prior to 1st pass: 6183.1
Total DFT energy = -577.770166018106
One electron energy = -1099.124923131979
Coulomb energy = 413.388888680977
Exchange-Corr. energy = -46.324840911763
Nuclear repulsion energy = 154.290709344658
Numeric. integr. density = 40.999988565794
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000727 0.000483 0.000548
2 C -0.039219 -0.556673 -1.116802 0.000081 0.000216 0.000299
3 Cl 1.043781 1.924726 1.306196 0.000043 -0.000026 -0.000020
4 C 1.132053 -2.928802 -0.366897 0.000022 0.000024 -0.000005
5 H 0.170674 -4.178776 0.957596 -0.000007 -0.000019 -0.000019
6 H 3.098244 -3.317198 -0.827216 -0.000009 -0.000004 0.000009
7 H -3.623096 1.375081 -1.578393 -0.000038 -0.000052 -0.000095
8 H -3.679199 -1.143447 0.655297 -0.000044 -0.000071 -0.000058
9 H -3.587247 -1.821037 -2.642755 -0.000761 -0.000555 -0.000629
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 6290.5 date: Thu Jul 19 22:13:54 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6290.7
Time prior to 1st pass: 6290.7
Total DFT energy = -577.770162033451
One electron energy = -1099.169555237217
Coulomb energy = 413.410326629871
Exchange-Corr. energy = -46.326231388652
Nuclear repulsion energy = 154.315297962547
Numeric. integr. density = 40.999988619247
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000442 -0.001407 -0.001131
2 C -0.039219 -0.556673 -1.116802 -0.000036 0.000003 0.000071
3 Cl 1.043781 1.924726 1.306196 -0.000009 -0.000024 -0.000035
4 C 1.132053 -2.928802 -0.366897 0.000028 0.000028 0.000005
5 H 0.170674 -4.178776 0.957596 -0.000005 -0.000016 -0.000027
6 H 3.098244 -3.317198 -0.827216 -0.000011 -0.000004 0.000010
7 H -3.623096 1.375081 -1.578393 -0.000099 -0.000162 -0.000212
8 H -3.679199 -1.143447 0.655297 0.000032 0.000068 0.000078
9 H -3.577247 -1.811037 -2.642755 0.000550 0.001509 0.001252
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 6398.1 date: Thu Jul 19 22:15:42 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6398.4
Time prior to 1st pass: 6398.4
Total DFT energy = -577.770162078101
One electron energy = -1099.126693255137
Coulomb energy = 413.389933737896
Exchange-Corr. energy = -46.324421048990
Nuclear repulsion energy = 154.291018488130
Numeric. integr. density = 40.999988350249
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000517 0.001385 0.001091
2 C -0.039219 -0.556673 -1.116802 -0.000003 0.000054 0.000086
3 Cl 1.043781 1.924726 1.306196 0.000003 -0.000050 -0.000038
4 C 1.132053 -2.928802 -0.366897 0.000020 0.000025 -0.000011
5 H 0.170674 -4.178776 0.957596 -0.000009 -0.000020 -0.000020
6 H 3.098244 -3.317198 -0.827216 -0.000007 -0.000005 0.000010
7 H -3.623096 1.375081 -1.578393 0.000085 0.000163 0.000187
8 H -3.679199 -1.143447 0.655297 -0.000052 -0.000047 -0.000052
9 H -3.577247 -1.831037 -2.642755 -0.000553 -0.001507 -0.001227
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 6505.7 date: Thu Jul 19 22:17:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6506.0
Time prior to 1st pass: 6506.0
Total DFT energy = -577.770160321403
One electron energy = -1099.175556599039
Coulomb energy = 413.413269640341
Exchange-Corr. energy = -46.326380152335
Nuclear repulsion energy = 154.318506789631
Numeric. integr. density = 40.999988314039
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000508 -0.001134 -0.001703
2 C -0.039219 -0.556673 -1.116802 -0.000042 0.000011 0.000043
3 Cl 1.043781 1.924726 1.306196 -0.000003 -0.000026 -0.000017
4 C 1.132053 -2.928802 -0.366897 0.000021 0.000031 0.000007
5 H 0.170674 -4.178776 0.957596 -0.000005 -0.000015 -0.000030
6 H 3.098244 -3.317198 -0.827216 -0.000010 -0.000003 0.000010
7 H -3.623096 1.375081 -1.578393 0.000025 0.000039 0.000033
8 H -3.679199 -1.143447 0.655297 -0.000098 -0.000158 -0.000170
9 H -3.577247 -1.821037 -2.632755 0.000630 0.001252 0.001837
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 6613.4 date: Thu Jul 19 22:19:17 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6613.7
Time prior to 1st pass: 6613.7
Total DFT energy = -577.770160454389
One electron energy = -1099.120731280839
Coulomb energy = 413.387008813905
Exchange-Corr. energy = -46.324274756809
Nuclear repulsion energy = 154.287836769354
Numeric. integr. density = 40.999988659354
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000577 0.001088 0.001669
2 C -0.039219 -0.556673 -1.116802 0.000003 0.000047 0.000114
3 Cl 1.043781 1.924726 1.306196 -0.000004 -0.000048 -0.000057
4 C 1.132053 -2.928802 -0.366897 0.000027 0.000022 -0.000013
5 H 0.170674 -4.178776 0.957596 -0.000008 -0.000021 -0.000016
6 H 3.098244 -3.317198 -0.827216 -0.000007 -0.000006 0.000010
7 H -3.623096 1.375081 -1.578393 -0.000038 -0.000036 -0.000055
8 H -3.679199 -1.143447 0.655297 0.000076 0.000178 0.000193
9 H -3.577247 -1.821037 -2.652755 -0.000628 -0.001227 -0.001816
10 H 0.784582 0.221586 -2.848978 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 6721.0 date: Thu Jul 19 22:21:05 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6721.3
Time prior to 1st pass: 6721.3
Total DFT energy = -577.770164845724
One electron energy = -1099.134092350234
Coulomb energy = 413.394261187239
Exchange-Corr. energy = -46.324700569109
Nuclear repulsion energy = 154.294366886380
Numeric. integr. density = 40.999988445028
Total iterative time = 53.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 -0.000088 -0.000111 0.000253
2 C -0.039219 -0.556673 -1.116802 -0.000909 -0.000288 0.000965
3 Cl 1.043781 1.924726 1.306196 0.000009 -0.000075 -0.000139
4 C 1.132053 -2.928802 -0.366897 0.000102 0.000067 -0.000103
5 H 0.170674 -4.178776 0.957596 -0.000011 0.000005 -0.000020
6 H 3.098244 -3.317198 -0.827216 0.000001 -0.000014 0.000002
7 H -3.623096 1.375081 -1.578393 0.000004 0.000006 -0.000013
8 H -3.679199 -1.143447 0.655297 -0.000071 0.000010 0.000007
9 H -3.577247 -1.821037 -2.642755 0.000001 -0.000011 -0.000009
10 H 0.794582 0.221586 -2.848978 0.000962 0.000411 -0.000943
atom: 10 xyz: 1(-) wall time: 6828.6 date: Thu Jul 19 22:22:52 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6828.9
Time prior to 1st pass: 6828.9
Total DFT energy = -577.770164739243
One electron energy = -1099.162113000436
Coulomb energy = 413.405998695678
Exchange-Corr. energy = -46.325949548038
Nuclear repulsion energy = 154.311899113552
Numeric. integr. density = 40.999988523699
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000177 0.000101 -0.000266
2 C -0.039219 -0.556673 -1.116802 0.000863 0.000350 -0.000817
3 Cl 1.043781 1.924726 1.306196 -0.000015 0.000001 0.000066
4 C 1.132053 -2.928802 -0.366897 -0.000053 -0.000016 0.000098
5 H 0.170674 -4.178776 0.957596 -0.000002 -0.000040 -0.000026
6 H 3.098244 -3.317198 -0.827216 -0.000018 0.000005 0.000017
7 H -3.623096 1.375081 -1.578393 -0.000018 -0.000003 -0.000010
8 H -3.679199 -1.143447 0.655297 0.000050 0.000010 0.000018
9 H -3.577247 -1.821037 -2.642755 -0.000017 0.000000 0.000006
10 H 0.774582 0.221586 -2.848978 -0.000966 -0.000408 0.000913
atom: 10 xyz: 2(+) wall time: 6936.2 date: Thu Jul 19 22:24:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6936.5
Time prior to 1st pass: 6936.5
Total DFT energy = -577.770165084698
One electron energy = -1099.138854368815
Coulomb energy = 413.396631194261
Exchange-Corr. energy = -46.324749975739
Nuclear repulsion energy = 154.296808065596
Numeric. integr. density = 40.999988772598
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000043 0.000002 -0.000013
2 C -0.039219 -0.556673 -1.116802 -0.000360 -0.000693 0.000981
3 Cl 1.043781 1.924726 1.306196 0.000002 -0.000076 -0.000248
4 C 1.132053 -2.928802 -0.366897 -0.000077 -0.000125 0.000228
5 H 0.170674 -4.178776 0.957596 0.000019 -0.000048 0.000000
6 H 3.098244 -3.317198 -0.827216 -0.000007 0.000001 -0.000005
7 H -3.623096 1.375081 -1.578393 -0.000011 0.000008 -0.000018
8 H -3.679199 -1.143447 0.655297 -0.000005 0.000018 0.000012
9 H -3.577247 -1.821037 -2.642755 -0.000010 -0.000006 -0.000003
10 H 0.784582 0.231586 -2.848978 0.000406 0.000920 -0.000934
atom: 10 xyz: 2(-) wall time: 7043.9 date: Thu Jul 19 22:26:28 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7044.2
Time prior to 1st pass: 7044.2
Total DFT energy = -577.770165177065
One electron energy = -1099.157356872842
Coulomb energy = 413.403635563415
Exchange-Corr. energy = -46.325900114212
Nuclear repulsion energy = 154.309456246574
Numeric. integr. density = 40.999988185804
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000045 -0.000014 0.000001
2 C -0.039219 -0.556673 -1.116802 0.000323 0.000745 -0.000830
3 Cl 1.043781 1.924726 1.306196 -0.000009 0.000002 0.000174
4 C 1.132053 -2.928802 -0.366897 0.000124 0.000179 -0.000235
5 H 0.170674 -4.178776 0.957596 -0.000033 0.000013 -0.000047
6 H 3.098244 -3.317198 -0.827216 -0.000010 -0.000010 0.000025
7 H -3.623096 1.375081 -1.578393 -0.000002 -0.000005 -0.000005
8 H -3.679199 -1.143447 0.655297 -0.000015 0.000002 0.000013
9 H -3.577247 -1.821037 -2.642755 -0.000005 -0.000005 0.000000
10 H 0.784582 0.211586 -2.848978 -0.000417 -0.000907 0.000903
atom: 10 xyz: 3(+) wall time: 7151.7 date: Thu Jul 19 22:28:15 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7151.9
Time prior to 1st pass: 7152.0
Total DFT energy = -577.770156860056
One electron energy = -1099.190462191200
Coulomb energy = 413.419951965847
Exchange-Corr. energy = -46.326760113434
Nuclear repulsion energy = 154.327113478730
Numeric. integr. density = 40.999988706827
Total iterative time = 53.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000049 -0.000009 0.000033
2 C -0.039219 -0.556673 -1.116802 0.000884 0.000939 -0.002171
3 Cl 1.043781 1.924726 1.306196 -0.000006 -0.000093 -0.000219
4 C 1.132053 -2.928802 -0.366897 0.000061 0.000075 -0.000044
5 H 0.170674 -4.178776 0.957596 -0.000011 -0.000002 -0.000025
6 H 3.098244 -3.317198 -0.827216 -0.000021 -0.000006 0.000015
7 H -3.623096 1.375081 -1.578393 -0.000005 -0.000004 -0.000010
8 H -3.679199 -1.143447 0.655297 -0.000014 0.000014 0.000018
9 H -3.577247 -1.821037 -2.642755 0.000007 0.000005 0.000007
10 H 0.784582 0.221586 -2.838978 -0.000944 -0.000921 0.002395
atom: 10 xyz: 3(-) wall time: 7259.4 date: Thu Jul 19 22:30:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7259.6
Time prior to 1st pass: 7259.6
Total DFT energy = -577.770156670355
One electron energy = -1099.105974447514
Coulomb energy = 413.380421363290
Exchange-Corr. energy = -46.323903365538
Nuclear repulsion energy = 154.279299779408
Numeric. integr. density = 40.999988276532
Total iterative time = 53.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7543 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.902365 -0.522513 -1.165049 0.000039 -0.000003 -0.000043
2 C -0.039219 -0.556673 -1.116802 -0.000891 -0.000849 0.002276
3 Cl 1.043781 1.924726 1.306196 -0.000000 0.000018 0.000144
4 C 1.132053 -2.928802 -0.366897 -0.000013 -0.000023 0.000039
5 H 0.170674 -4.178776 0.957596 -0.000002 -0.000033 -0.000021
6 H 3.098244 -3.317198 -0.827216 0.000004 -0.000003 0.000005
7 H -3.623096 1.375081 -1.578393 -0.000009 0.000006 -0.000013
8 H -3.679199 -1.143447 0.655297 -0.000007 0.000006 0.000007
9 H -3.577247 -1.821037 -2.642755 -0.000022 -0.000015 -0.000011
10 H 0.784582 0.221586 -2.858978 0.000902 0.000896 -0.002382
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4481 -0.0108 -0.0091 -0.1934 0.0034 0.0061 -0.0116 -0.0074
2 -0.0108 0.5479 -0.0086 0.0063 -0.0662 0.0123 -0.0189 -0.0069
3 -0.0091 -0.0086 0.5401 0.0080 0.0121 -0.0688 -0.0215 -0.0106
4 -0.1934 0.0063 0.0080 0.4587 -0.0510 -0.0792 -0.0246 -0.0074
5 0.0034 -0.0662 0.0121 -0.0510 0.3464 -0.1876 0.0139 -0.0080
6 0.0061 0.0123 -0.0688 -0.0792 -0.1876 0.4040 0.0032 -0.0101
7 -0.0116 -0.0189 -0.0215 -0.0246 0.0139 0.0032 0.0297 0.0148
8 -0.0074 -0.0069 -0.0106 -0.0074 -0.0080 -0.0101 0.0148 0.0579
9 -0.0076 -0.0085 -0.0100 -0.0049 0.0176 -0.0348 0.0171 0.0387
10 -0.0218 0.0299 -0.0094 -0.1153 0.0620 -0.0110 0.0061 0.0035
11 0.0073 -0.0012 0.0003 0.0775 -0.1752 0.0836 -0.0062 -0.0416
12 -0.0029 -0.0016 0.0017 -0.0076 0.0580 -0.0771 0.0040 -0.0114
13 0.0022 -0.0006 -0.0011 0.0072 0.0046 -0.0090 0.0002 0.0016
14 -0.0011 0.0006 -0.0005 -0.0119 -0.0163 0.0179 0.0004 0.0029
15 0.0003 -0.0004 -0.0002 0.0041 0.0068 0.0003 -0.0003 -0.0008
16 0.0012 0.0026 -0.0000 -0.0075 -0.0027 0.0014 0.0004 0.0001
17 -0.0001 -0.0044 0.0017 0.0261 -0.0019 -0.0051 -0.0004 0.0014
18 -0.0005 0.0013 0.0009 -0.0068 -0.0005 0.0029 -0.0000 0.0018
19 -0.0714 0.0777 -0.0164 -0.0129 0.0308 -0.0083 0.0015 -0.0002
20 0.0810 -0.2629 0.0493 -0.0004 0.0013 -0.0003 -0.0007 0.0009
21 -0.0157 0.0481 -0.0536 -0.0013 0.0002 -0.0021 0.0001 0.0003
22 -0.0754 -0.0264 0.0798 -0.0162 -0.0116 0.0300 0.0018 0.0012
23 -0.0260 -0.0663 0.0683 -0.0024 -0.0014 -0.0010 0.0004 -0.0001
24 0.0822 0.0689 -0.2423 0.0009 0.0005 0.0010 -0.0003 0.0000
25 -0.0680 -0.0490 -0.0555 -0.0102 -0.0188 -0.0222 -0.0046 -0.0011
26 -0.0480 -0.1396 -0.1111 -0.0016 -0.0026 -0.0008 -0.0006 0.0013
27 -0.0543 -0.1111 -0.1686 -0.0022 -0.0018 -0.0036 0.0000 0.0011
28 -0.0133 -0.0106 0.0259 -0.0886 -0.0319 0.0891 0.0012 -0.0038
29 -0.0001 0.0008 -0.0007 -0.0342 -0.0719 0.0905 0.0005 -0.0039
30 0.0005 -0.0003 0.0038 0.0887 0.0894 -0.2224 -0.0003 -0.0055
9 10 11 12 13 14 15 16
1 -0.0076 -0.0218 0.0073 -0.0029 0.0022 -0.0011 0.0003 0.0012
2 -0.0085 0.0299 -0.0012 -0.0016 -0.0006 0.0006 -0.0004 0.0026
3 -0.0100 -0.0094 0.0003 0.0017 -0.0011 -0.0005 -0.0002 -0.0000
4 -0.0049 -0.1153 0.0775 -0.0076 0.0072 -0.0119 0.0041 -0.0075
5 0.0176 0.0620 -0.1752 0.0580 0.0046 -0.0163 0.0068 -0.0027
6 -0.0348 -0.0110 0.0836 -0.0771 -0.0090 0.0179 0.0003 0.0014
7 0.0171 0.0061 -0.0062 0.0040 0.0002 0.0004 -0.0003 0.0004
8 0.0387 0.0035 -0.0416 -0.0114 0.0016 0.0029 -0.0008 0.0001
9 0.0568 0.0068 -0.0243 0.0039 0.0008 0.0008 -0.0008 0.0002
10 0.0068 0.5430 -0.0643 -0.1518 -0.1109 -0.0709 0.0958 -0.3072
11 -0.0243 -0.0643 0.4252 -0.1891 -0.0714 -0.1396 0.1214 0.0562
12 0.0039 -0.1518 -0.1891 0.2642 0.0938 0.1158 -0.1450 0.0737
13 0.0008 -0.1109 -0.0714 0.0938 0.1081 0.0772 -0.1006 -0.0060
14 0.0008 -0.0709 -0.1396 0.1158 0.0772 0.1476 -0.1319 0.0044
15 -0.0008 0.0958 0.1214 -0.1450 -0.1006 -0.1319 0.1458 0.0001
16 0.0002 -0.3072 0.0562 0.0737 -0.0060 0.0044 0.0001 0.3188
17 0.0005 0.0484 -0.0522 0.0030 -0.0144 0.0067 0.0036 -0.0602
18 0.0008 0.0684 0.0038 -0.0437 0.0161 -0.0026 0.0002 -0.0757
19 0.0005 -0.0063 -0.0008 0.0016 0.0000 -0.0001 -0.0001 -0.0002
20 -0.0001 0.0012 -0.0004 -0.0005 -0.0004 -0.0001 -0.0000 -0.0002
21 -0.0001 -0.0006 0.0004 0.0010 0.0002 -0.0003 0.0001 -0.0001
22 0.0004 0.0013 -0.0011 0.0004 0.0004 0.0009 -0.0006 0.0004
23 0.0004 0.0004 0.0006 -0.0009 -0.0000 0.0002 0.0002 -0.0000
24 0.0010 0.0003 -0.0009 0.0003 0.0003 -0.0008 0.0004 -0.0001
25 -0.0017 0.0002 0.0002 0.0002 0.0000 0.0002 -0.0005 0.0001
26 0.0002 0.0004 0.0002 0.0008 0.0002 0.0002 -0.0003 -0.0002
27 0.0020 -0.0003 0.0005 0.0010 0.0002 0.0003 -0.0007 -0.0002
28 -0.0103 0.0077 0.0041 -0.0101 -0.0005 0.0022 0.0003 0.0010
29 -0.0211 -0.0101 -0.0152 0.0231 0.0026 -0.0031 0.0024 0.0002
30 -0.0181 0.0037 0.0049 -0.0042 -0.0005 0.0016 -0.0002 -0.0012
17 18 19 20 21 22 23 24
1 -0.0001 -0.0005 -0.0714 0.0810 -0.0157 -0.0754 -0.0260 0.0822
2 -0.0044 0.0013 0.0777 -0.2629 0.0481 -0.0264 -0.0663 0.0689
3 0.0017 0.0009 -0.0164 0.0493 -0.0536 0.0798 0.0683 -0.2423
4 0.0261 -0.0068 -0.0129 -0.0004 -0.0013 -0.0162 -0.0024 0.0009
5 -0.0019 -0.0005 0.0308 0.0013 0.0002 -0.0116 -0.0014 0.0005
6 -0.0051 0.0029 -0.0083 -0.0003 -0.0021 0.0300 -0.0010 0.0010
7 -0.0004 -0.0000 0.0015 -0.0007 0.0001 0.0018 0.0004 -0.0003
8 0.0014 0.0018 -0.0002 0.0009 0.0003 0.0012 -0.0001 0.0000
9 0.0005 0.0008 0.0005 -0.0001 -0.0001 0.0004 0.0004 0.0010
10 0.0484 0.0684 -0.0063 0.0012 -0.0006 0.0013 0.0004 0.0003
11 -0.0522 0.0038 -0.0008 -0.0004 0.0004 -0.0011 0.0006 -0.0009
12 0.0030 -0.0437 0.0016 -0.0005 0.0010 0.0004 -0.0009 0.0003
13 -0.0144 0.0161 0.0000 -0.0004 0.0002 0.0004 -0.0000 0.0003
14 0.0067 -0.0026 -0.0001 -0.0001 -0.0003 0.0009 0.0002 -0.0008
15 0.0036 0.0002 -0.0001 -0.0000 0.0001 -0.0006 0.0002 0.0004
16 -0.0602 -0.0757 -0.0002 -0.0002 -0.0001 0.0004 -0.0000 -0.0001
17 0.0488 -0.0033 0.0014 0.0005 0.0000 -0.0000 -0.0001 -0.0001
18 -0.0033 0.0376 -0.0006 0.0004 0.0002 -0.0003 -0.0000 0.0002
19 0.0014 -0.0006 0.0814 -0.0885 0.0191 0.0036 -0.0109 0.0011
20 0.0005 0.0004 -0.0885 0.2844 -0.0527 0.0019 -0.0076 0.0012
21 0.0000 0.0002 0.0191 -0.0527 0.0544 -0.0098 0.0245 -0.0050
22 -0.0000 -0.0003 0.0036 0.0019 -0.0098 0.0866 0.0303 -0.0908
23 -0.0001 -0.0000 -0.0109 -0.0076 0.0245 0.0303 0.0680 -0.0751
24 -0.0001 0.0002 0.0011 0.0012 -0.0050 -0.0908 -0.0751 0.2621
25 -0.0000 0.0001 0.0031 0.0054 0.0084 0.0034 0.0082 0.0071
26 0.0000 0.0000 -0.0092 -0.0162 -0.0200 0.0042 0.0058 0.0065
27 0.0001 0.0000 0.0031 0.0038 0.0044 -0.0087 -0.0168 -0.0181
28 -0.0009 -0.0007 0.0011 0.0004 -0.0001 -0.0060 0.0000 -0.0005
29 0.0005 -0.0015 -0.0004 0.0007 -0.0007 0.0005 0.0008 -0.0000
30 -0.0001 0.0005 0.0002 -0.0005 0.0002 -0.0003 0.0004 0.0006
25 26 27 28 29 30
1 -0.0680 -0.0480 -0.0543 -0.0133 -0.0001 0.0005
2 -0.0490 -0.1396 -0.1111 -0.0106 0.0008 -0.0003
3 -0.0555 -0.1111 -0.1686 0.0259 -0.0007 0.0038
4 -0.0102 -0.0016 -0.0022 -0.0886 -0.0342 0.0887
5 -0.0188 -0.0026 -0.0018 -0.0319 -0.0719 0.0894
6 -0.0222 -0.0008 -0.0036 0.0891 0.0905 -0.2224
7 -0.0046 -0.0006 0.0000 0.0012 0.0005 -0.0003
8 -0.0011 0.0013 0.0011 -0.0038 -0.0039 -0.0055
9 -0.0017 0.0002 0.0020 -0.0103 -0.0211 -0.0181
10 0.0002 0.0004 -0.0003 0.0077 -0.0101 0.0037
11 0.0002 0.0002 0.0005 0.0041 -0.0152 0.0049
12 0.0002 0.0008 0.0010 -0.0101 0.0231 -0.0042
13 0.0000 0.0002 0.0002 -0.0005 0.0026 -0.0005
14 0.0002 0.0002 0.0003 0.0022 -0.0031 0.0016
15 -0.0005 -0.0003 -0.0007 0.0003 0.0024 -0.0002
16 0.0001 -0.0002 -0.0002 0.0010 0.0002 -0.0012
17 -0.0000 0.0000 0.0001 -0.0009 0.0005 -0.0001
18 0.0001 0.0000 0.0000 -0.0007 -0.0015 0.0005
19 0.0031 -0.0092 0.0031 0.0011 -0.0004 0.0002
20 0.0054 -0.0162 0.0038 0.0004 0.0007 -0.0005
21 0.0084 -0.0200 0.0044 -0.0001 -0.0007 0.0002
22 0.0034 0.0042 -0.0087 -0.0060 0.0005 -0.0003
23 0.0082 0.0058 -0.0168 0.0000 0.0008 0.0004
24 0.0071 0.0065 -0.0181 -0.0005 -0.0000 0.0006
25 0.0751 0.0551 0.0629 0.0009 -0.0002 0.0014
26 0.0551 0.1508 0.1239 -0.0005 -0.0000 0.0010
27 0.0629 0.1239 0.1826 -0.0007 -0.0002 0.0009
28 0.0009 -0.0005 -0.0007 0.0964 0.0411 -0.0925
29 -0.0002 -0.0000 -0.0002 0.0411 0.0913 -0.0914
30 0.0014 0.0010 0.0009 -0.0925 -0.0914 0.2389
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0768 [ -0.3687]
d_dipole_x/ = 0.0014 [ 0.0066]
d_dipole_x/ = -0.0552 [ -0.2650]
d_dipole_x/ = 0.3747 [ 1.7998]
d_dipole_x/ = 0.0813 [ 0.3903]
d_dipole_x/ = 0.1843 [ 0.8854]
d_dipole_x/ = -0.2743 [ -1.3175]
d_dipole_x/ = -0.0916 [ -0.4400]
d_dipole_x/ = -0.1049 [ -0.5037]
d_dipole_x/ = -0.0010 [ -0.0047]
d_dipole_x/ = 0.0073 [ 0.0351]
d_dipole_x/ = -0.1631 [ -0.7835]
d_dipole_x/ = 0.0322 [ 0.1548]
d_dipole_x/ = 0.0074 [ 0.0355]
d_dipole_x/ = 0.0455 [ 0.2186]
d_dipole_x/ = -0.0321 [ -0.1542]
d_dipole_x/ = 0.0247 [ 0.1187]
d_dipole_x/ = 0.0475 [ 0.2283]
d_dipole_x/ = 0.0346 [ 0.1660]
d_dipole_x/ = 0.0587 [ 0.2821]
d_dipole_x/ = 0.0111 [ 0.0533]
d_dipole_x/ = 0.0467 [ 0.2243]
d_dipole_x/ = -0.0055 [ -0.0263]
d_dipole_x/ = 0.0576 [ 0.2765]
d_dipole_x/ = 0.0117 [ 0.0564]
d_dipole_x/ = -0.0364 [ -0.1747]
d_dipole_x/ = -0.0367 [ -0.1763]
d_dipole_x/ = -0.0115 [ -0.0553]
d_dipole_x/ = -0.0379 [ -0.1820]
d_dipole_x/ = 0.0448 [ 0.2151]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0718 [ 0.3447]
d_dipole_y/ = 0.1198 [ 0.5753]
d_dipole_y/ = 0.0251 [ 0.1207]
d_dipole_y/ = 0.0859 [ 0.4127]
d_dipole_y/ = 0.5437 [ 2.6116]
d_dipole_y/ = 0.3806 [ 1.8279]
d_dipole_y/ = -0.1820 [ -0.8740]
d_dipole_y/ = -0.6884 [ -3.3065]
d_dipole_y/ = -0.3671 [ -1.7635]
d_dipole_y/ = 0.0052 [ 0.0252]
d_dipole_y/ = -0.1186 [ -0.5696]
d_dipole_y/ = -0.0561 [ -0.2692]
d_dipole_y/ = 0.0369 [ 0.1774]
d_dipole_y/ = 0.1158 [ 0.5563]
d_dipole_y/ = 0.0324 [ 0.1557]
d_dipole_y/ = 0.0854 [ 0.4101]
d_dipole_y/ = 0.0872 [ 0.4191]
d_dipole_y/ = 0.0907 [ 0.4356]
d_dipole_y/ = 0.0258 [ 0.1239]
d_dipole_y/ = -0.0937 [ -0.4500]
d_dipole_y/ = 0.0351 [ 0.1684]
d_dipole_y/ = 0.0066 [ 0.0317]
d_dipole_y/ = 0.0616 [ 0.2958]
d_dipole_y/ = 0.0306 [ 0.1468]
d_dipole_y/ = -0.0212 [ -0.1019]
d_dipole_y/ = 0.0328 [ 0.1576]
d_dipole_y/ = -0.0561 [ -0.2696]
d_dipole_y/ = -0.0713 [ -0.3425]
d_dipole_y/ = -0.0357 [ -0.1712]
d_dipole_y/ = 0.0885 [ 0.4252]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0441 [ 0.2120]
d_dipole_z/ = 0.0437 [ 0.2098]
d_dipole_z/ = 0.0639 [ 0.3070]
d_dipole_z/ = 0.1956 [ 0.9394]
d_dipole_z/ = 0.2274 [ 1.0925]
d_dipole_z/ = 0.3379 [ 1.6228]
d_dipole_z/ = -0.1341 [ -0.6442]
d_dipole_z/ = -0.2501 [ -1.2012]
d_dipole_z/ = -0.3516 [ -1.6889]
d_dipole_z/ = -0.2087 [ -1.0024]
d_dipole_z/ = -0.1401 [ -0.6728]
d_dipole_z/ = -0.1274 [ -0.6121]
d_dipole_z/ = 0.1139 [ 0.5470]
d_dipole_z/ = 0.0919 [ 0.4414]
d_dipole_z/ = 0.0128 [ 0.0616]
d_dipole_z/ = 0.0561 [ 0.2694]
d_dipole_z/ = 0.0417 [ 0.2001]
d_dipole_z/ = 0.1252 [ 0.6015]
d_dipole_z/ = -0.0079 [ -0.0379]
d_dipole_z/ = 0.0257 [ 0.1235]
d_dipole_z/ = 0.0882 [ 0.4236]
d_dipole_z/ = 0.0208 [ 0.1001]
d_dipole_z/ = 0.0613 [ 0.2946]
d_dipole_z/ = -0.0901 [ -0.4326]
d_dipole_z/ = -0.0417 [ -0.2005]
d_dipole_z/ = -0.0801 [ -0.3846]
d_dipole_z/ = 0.0106 [ 0.0510]
d_dipole_z/ = -0.0034 [ -0.0164]
d_dipole_z/ = -0.0213 [ -0.1024]
d_dipole_z/ = -0.0222 [ -0.1065]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C3Cl1H6-88254.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C3Cl1H6-88254.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C3Cl1H6-88254.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -2.9023648D+00 -5.2251308D-01 -1.1650495D+00 1.2000000D+01
C 2 -3.9218755D-02 -5.5667256D-01 -1.1168022D+00 1.2000000D+01
Cl 3 1.0437814D+00 1.9247263D+00 1.3061955D+00 3.4968850D+01
C 4 1.1320534D+00 -2.9288015D+00 -3.6689681D-01 1.2000000D+01
H 5 1.7067438D-01 -4.1787763D+00 9.5759632D-01 1.0078250D+00
H 6 3.0982436D+00 -3.3171983D+00 -8.2721642D-01 1.0078250D+00
H 7 -3.6230962D+00 1.3750813D+00 -1.5783932D+00 1.0078250D+00
H 8 -3.6791988D+00 -1.1434470D+00 6.5529673D-01 1.0078250D+00
H 9 -3.5772471D+00 -1.8210368D+00 -2.6427546D+00 1.0078250D+00
H 10 7.8458189D-01 2.2158626D-01 -2.8489780D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.73440D+01
2 -9.00119D-01 4.56618D+01
3 -7.60903D-01 -7.16954D-01 4.50068D+01
4 -1.61148D+01 5.22452D-01 6.69317D-01 3.82228D+01
5 2.84264D-01 -5.52065D+00 1.00650D+00 -4.24700D+00 2.88669D+01
6 5.11219D-01 1.02619D+00 -5.73086D+00 -6.59813D+00 -1.56308D+01 3.36691D+01
7 -5.67010D-01 -9.22153D-01 -1.04777D+00 -1.20304D+00 6.77529D-01 1.54902D-01 8.48147D-01
8 -3.59474D-01 -3.38519D-01 -5.16494D-01 -3.59972D-01 -3.91424D-01 -4.91774D-01 4.24083D-01 1.65537D+00
9 -3.70670D-01 -4.15556D-01 -4.86710D-01 -2.40722D-01 8.61490D-01 -1.69764D+00 4.90372D-01 1.10692D+00 1.62428D+00
10 -1.81588D+00 2.49023D+00 -7.83526D-01 -9.60882D+00 5.16671D+00 -9.18528D-01 2.95533D-01 1.70304D-01 3.33592D-01 4.52540D+01
11 6.08919D-01 -1.00772D-01 2.78518D-02 6.46073D+00 -1.46015D+01 6.96334D+00 -3.02689D-01 -2.02943D+00 -1.18389D+00 -5.36196D+00
12 -2.41078D-01 -1.36590D-01 1.41199D-01 -6.37006D-01 4.83525D+00 -6.42593D+00 1.92856D-01 -5.55499D-01 1.92332D-01 -1.26478D+01
13 6.30431D-01 -1.70555D-01 -3.16663D-01 2.07274D+00 1.31684D+00 -2.59590D+00 3.21350D-02 2.77624D-01 1.38693D-01 -3.18981D+01
14 -3.10293D-01 1.76687D-01 -1.37462D-01 -3.43030D+00 -4.69268D+00 5.14144D+00 7.28606D-02 4.87727D-01 1.29934D-01 -2.04000D+01
15 9.72466D-02 -1.18241D-01 -4.68630D-02 1.16561D+00 1.96863D+00 1.00451D-01 -5.05171D-02 -1.42244D-01 -1.31104D-01 2.75594D+01
16 3.47489D-01 7.34462D-01 -5.96340D-03 -2.15512D+00 -7.82707D-01 3.89732D-01 6.64432D-02 1.02686D-02 2.80145D-02 -8.83328D+01
17 -1.97864D-02 -1.26346D+00 4.96646D-01 7.49319D+00 -5.38573D-01 -1.45765D+00 -6.00861D-02 2.31273D-01 8.84007D-02 1.39076D+01
18 -1.30366D-01 3.70101D-01 2.68232D-01 -1.94569D+00 -1.51361D-01 8.43882D-01 -4.55074D-04 2.95075D-01 1.39189D-01 1.96686D+01
19 -2.05171D+01 2.23344D+01 -4.72532D+00 -3.70841D+00 8.84905D+00 -2.38728D+00 2.54777D-01 -4.16776D-02 7.76968D-02 -1.82435D+00
20 2.32919D+01 -7.55908D+01 1.41830D+01 -1.02659D-01 3.81248D-01 -9.76550D-02 -1.24022D-01 1.44447D-01 -1.60785D-02 3.33958D-01
21 -4.52256D+00 1.38423D+01 -1.54096D+01 -3.70034D-01 6.73800D-02 -6.13791D-01 1.65354D-02 4.70073D-02 -1.69173D-02 -1.82486D-01
22 -2.16728D+01 -7.60193D+00 2.29336D+01 -4.66167D+00 -3.34745D+00 8.63542D+00 3.04542D-01 1.99147D-01 7.48108D-02 3.68202D-01
23 -7.48147D+00 -1.90754D+01 1.96420D+01 -6.88324D-01 -3.93302D-01 -2.73355D-01 6.13944D-02 -1.37647D-02 6.36483D-02 1.06268D-01
24 2.36339D+01 1.98081D+01 -6.96840D+01 2.63175D-01 1.46972D-01 2.76237D-01 -4.60605D-02 7.35919D-03 1.70750D-01 9.37495D-02
25 -1.95455D+01 -1.40847D+01 -1.59498D+01 -2.92610D+00 -5.41446D+00 -6.38075D+00 -7.76354D-01 -1.82071D-01 -2.81590D-01 4.59908D-02
26 -1.37890D+01 -4.01371D+01 -3.19483D+01 -4.68434D-01 -7.36297D-01 -2.25470D-01 -1.04471D-01 2.12095D-01 2.70854D-02 1.20614D-01
27 -1.56059D+01 -3.19416D+01 -4.84766D+01 -6.37376D-01 -5.08960D-01 -1.02136D+00 8.08426D-03 1.80427D-01 3.37217D-01 -7.55489D-02
28 -3.81616D+00 -3.04509D+00 7.45549D+00 -2.54689D+01 -9.17318D+00 2.56212D+01 1.98656D-01 -6.37231D-01 -1.73355D+00 2.22510D+00
29 -1.80021D-02 2.31575D-01 -2.02481D-01 -9.82489D+00 -2.06773D+01 2.60324D+01 9.20416D-02 -6.56023D-01 -3.55216D+00 -2.89593D+00
30 1.50913D-01 -8.78089D-02 1.10114D+00 2.55188D+01 2.57079D+01 -6.39375D+01 -4.79847D-02 -9.29652D-01 -3.05218D+00 1.06398D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.54316D+01
12 -1.57619D+01 2.20130D+01
13 -2.05431D+01 2.69648D+01 1.07223D+02
14 -4.01368D+01 3.32916D+01 7.65943D+01 1.46447D+02
15 3.48999D+01 -4.17029D+01 -9.98072D+01 -1.30918D+02 1.44637D+02
16 1.61631D+01 2.11842D+01 -5.99422D+00 4.34002D+00 6.54897D-02 3.16276D+02
17 -1.50112D+01 8.71777D-01 -1.43227D+01 6.65274D+00 3.54894D+00 -5.97657D+01 4.84513D+01
18 1.09435D+00 -1.25674D+01 1.59455D+01 -2.59743D+00 1.57047D-01 -7.51150D+01 -3.26895D+00 3.73229D+01
19 -2.27948D-01 4.46213D-01 3.75912D-02 -1.44379D-01 -8.72463D-02 -2.23155D-01 1.36013D+00 -6.33594D-01 8.07633D+01
20 -1.25555D-01 -1.47292D-01 -4.13176D-01 -9.97342D-02 -3.67576D-02 -1.69387D-01 4.64900D-01 4.36983D-01 -8.78078D+01 2.82213D+02
21 1.08339D-01 2.89824D-01 1.82523D-01 -2.57014D-01 8.55438D-02 -9.44567D-02 3.24781D-02 1.58028D-01 1.89036D+01 -5.23312D+01
22 -3.20815D-01 1.10443D-01 3.53037D-01 8.78545D-01 -5.46735D-01 3.92493D-01 -3.53866D-02 -3.44211D-01 3.59818D+00 1.91211D+00
23 1.72396D-01 -2.48778D-01 -1.91648D-05 2.20028D-01 1.52663D-01 -1.37504D-02 -1.17432D-01 -4.58608D-02 -1.08025D+01 -7.51586D+00
24 -2.73100D-01 9.44563D-02 2.90179D-01 -7.79303D-01 3.69604D-01 -1.39294D-01 -9.67946D-02 2.17357D-01 1.11192D+00 1.20517D+00
25 5.91226D-02 6.59230D-02 7.94990D-03 2.20819D-01 -4.51791D-01 5.21230D-02 -4.94770D-02 9.15001D-02 3.04718D+00 5.37900D+00
26 5.00268D-02 2.21092D-01 1.97508D-01 2.07046D-01 -3.39513D-01 -1.91831D-01 2.21671D-02 1.34052D-02 -9.10473D+00 -1.61055D+01
27 1.33517D-01 2.97873D-01 1.52976D-01 2.95480D-01 -6.97625D-01 -1.62244D-01 1.12156D-01 4.62914D-03 3.11386D+00 3.72958D+00
28 1.19157D+00 -2.90122D+00 -4.70151D-01 2.18649D+00 3.13786D-01 9.80119D-01 -9.37683D-01 -7.40209D-01 1.10706D+00 4.29609D-01
29 -4.37339D+00 6.65679D+00 2.57663D+00 -3.05132D+00 2.33246D+00 1.66340D-01 5.18423D-01 -1.49329D+00 -4.37147D-01 6.59808D-01
30 1.41524D+00 -1.19880D+00 -4.61363D-01 1.55849D+00 -1.89752D-01 -1.22627D+00 -1.24864D-01 5.07846D-01 1.81501D-01 -4.99367D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 5.39823D+01
22 -9.75326D+00 8.59022D+01
23 2.42737D+01 3.01054D+01 6.74456D+01
24 -4.95356D+00 -9.01247D+01 -7.44735D+01 2.60100D+02
25 8.34532D+00 3.34841D+00 8.08943D+00 7.03571D+00 7.45072D+01
26 -1.97953D+01 4.18313D+00 5.74770D+00 6.44133D+00 5.46592D+01 1.49617D+02
27 4.40173D+00 -8.62699D+00 -1.66810D+01 -1.79911D+01 6.23684D+01 1.22974D+02 1.81219D+02
28 -1.34458D-01 -5.99048D+00 2.16094D-03 -5.34307D-01 8.86670D-01 -5.29149D-01 -7.36218D-01 9.56904D+01
29 -6.77257D-01 5.11648D-01 7.69627D-01 -3.21275D-02 -2.41866D-01 -2.57046D-02 -1.73583D-01 4.07452D+01 9.06348D+01
30 1.64456D-01 -3.22547D-01 4.04719D-01 5.77526D-01 1.41303D+00 9.99480D-01 8.81748D-01 -9.18156D+01 -9.06416D+01 2.36998D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -59.83 -26.93 6.28 54.12 63.60 86.61
1 -0.13518 -0.00792 -0.02229 -0.00491 0.01811 0.00699
2 0.01154 0.01859 -0.04016 -0.09774 -0.01238 -0.14974
3 0.04909 -0.00840 0.07386 0.01492 -0.18446 0.04232
4 -0.13429 -0.00727 -0.02037 -0.00217 0.01580 0.00826
5 -0.00033 -0.01375 -0.05706 0.02666 -0.04289 -0.10206
6 -0.00117 -0.06754 -0.00984 -0.05018 -0.07234 0.04751
7 -0.07353 0.06902 0.06437 -0.06172 -0.05415 -0.03195
8 0.00154 0.03388 -0.10970 0.01719 -0.05951 -0.00733
9 -0.01966 -0.13908 0.01846 -0.02109 -0.02077 -0.04188
10 -0.12909 -0.01780 -0.00876 0.12169 -0.03785 0.03251
11 0.00010 -0.00643 -0.07696 0.05772 -0.05636 -0.06801
12 -0.01462 -0.03441 -0.09627 -0.13695 -0.03494 0.12893
13 -0.11424 -0.00654 0.02435 0.21709 -0.09728 0.04459
14 0.00272 0.03271 -0.10342 -0.01212 -0.04605 -0.02983
15 -0.00248 0.01052 -0.09746 -0.13203 -0.06881 0.17555
16 -0.13563 -0.03285 -0.02391 0.12216 -0.02919 0.03270
17 -0.00452 -0.04051 -0.07530 0.14968 -0.08229 -0.07357
18 -0.04020 -0.06808 -0.16250 -0.21157 0.02604 0.13273
19 -0.13505 0.00573 -0.02396 -0.09730 0.05565 -0.02561
20 0.01404 0.01766 -0.02592 -0.11903 -0.00431 -0.17838
21 0.06086 -0.03720 0.14183 0.07764 -0.21346 -0.03312
22 -0.10612 0.02348 0.02698 0.06313 -0.06184 0.01636
23 0.01455 0.06946 -0.08134 -0.17678 -0.00562 -0.09105
24 0.06253 0.02233 0.08082 0.01693 -0.21629 0.06653
25 -0.16485 -0.05369 -0.07158 0.01893 0.06375 0.03005
26 0.01354 -0.00759 -0.00003 -0.09117 -0.00357 -0.22079
27 0.06056 0.03524 0.06085 -0.00155 -0.21305 0.09417
28 -0.16019 -0.03170 -0.06569 -0.07772 0.09181 -0.00135
29 -0.00416 -0.05842 -0.01908 0.10227 -0.04470 -0.15724
30 -0.01538 -0.09946 -0.01430 -0.05204 -0.03690 0.01795
7 8 9 10 11 12
Frequency 235.77 275.01 283.12 313.51 400.58 449.88
1 -0.01082 0.05924 -0.04615 -0.02931 -0.08002 -0.00043
2 -0.03102 -0.00018 -0.08667 -0.09124 0.05221 -0.00293
3 -0.01932 0.04073 -0.04523 -0.06395 -0.04545 0.01679
4 -0.01191 0.05624 -0.04619 -0.02956 -0.07296 -0.00926
5 -0.00842 -0.03972 0.03036 -0.01332 -0.11881 -0.11443
6 0.00667 0.03784 0.02018 -0.02358 0.05346 -0.19911
7 0.01637 -0.02516 0.05438 0.04872 0.01508 0.00207
8 0.01511 0.07654 0.01541 0.05611 0.03183 0.02934
9 -0.00825 0.00811 0.01099 0.05459 0.01231 0.04623
10 -0.01474 -0.05001 -0.02655 -0.05693 0.10308 0.00503
11 0.00213 -0.13186 0.03225 -0.00425 -0.04982 0.01051
12 0.03557 -0.08278 -0.00583 -0.02578 -0.00413 0.01463
13 -0.00717 -0.20684 -0.24043 0.08472 0.29047 -0.07895
14 0.04127 -0.27505 -0.23443 0.18277 -0.21953 0.07491
15 0.07813 -0.33157 -0.41069 0.25340 -0.02547 0.02187
16 -0.02447 -0.05767 0.12397 -0.18952 0.12835 0.07702
17 -0.02566 -0.20446 0.27702 -0.23465 0.17708 0.07166
18 0.01683 -0.05592 0.42858 -0.39415 -0.09705 0.27577
19 -0.03702 0.08488 -0.14802 -0.10448 0.13239 0.05106
20 0.07193 0.01932 -0.14386 -0.14607 0.12106 0.03867
21 0.49956 0.09020 -0.12624 -0.18777 -0.10168 0.12331
22 -0.03510 0.06599 -0.07338 -0.05426 -0.26822 0.17995
23 -0.56336 -0.02364 -0.08961 -0.04468 0.13477 0.02784
24 -0.21034 0.03591 -0.05778 -0.05872 -0.09862 0.10432
25 0.03821 0.02517 0.07995 0.07299 -0.10865 -0.24023
26 0.37816 0.03934 -0.16684 -0.20025 0.12756 0.04163
27 -0.40192 0.02123 -0.03348 -0.01726 -0.10065 0.08333
28 -0.00834 0.07996 -0.04229 -0.01661 -0.06469 0.04001
29 -0.01015 -0.02257 0.06774 0.01769 -0.09627 -0.03803
30 0.00811 0.05625 0.03726 0.00078 0.06649 -0.13867
13 14 15 16 17 18
Frequency 675.48 874.52 907.12 988.92 1115.58 1144.52
1 -0.01300 -0.14784 -0.03762 0.00638 -0.06159 0.05857
2 -0.00308 0.00750 0.05234 0.09930 -0.05643 -0.03586
3 -0.00695 -0.02297 -0.06413 0.06851 0.03740 -0.05681
4 -0.00606 0.08205 0.01857 -0.01994 0.12833 -0.08271
5 -0.01691 0.06452 0.03687 0.00480 0.06230 0.11894
6 -0.03636 -0.00503 -0.00530 -0.07523 -0.02333 -0.01004
7 0.00102 0.00304 0.00197 -0.00457 -0.00107 0.00401
8 -0.01129 0.00316 0.00123 0.00253 0.00171 0.00457
9 -0.00004 0.00169 0.00087 0.00875 0.01146 0.01057
10 0.05098 0.10469 -0.02605 0.03643 -0.05202 0.02464
11 0.10011 -0.06931 -0.05476 -0.05352 0.00875 -0.08667
12 0.12171 -0.00157 0.03737 0.02769 0.00021 0.04005
13 -0.20638 -0.17591 0.27679 0.01661 0.11732 0.10787
14 -0.28945 0.15570 -0.27927 -0.08450 -0.12021 -0.16700
15 -0.44478 0.01123 0.04147 -0.01414 -0.00852 0.02951
16 -0.16378 0.08114 -0.00169 0.03221 -0.02363 0.02856
17 -0.26881 -0.43535 0.24897 -0.08107 0.20620 -0.09399
18 -0.45198 0.18987 -0.13731 0.02372 -0.06260 0.03428
19 0.01076 -0.19650 -0.43181 -0.35313 0.12791 0.16468
20 0.01353 0.00299 -0.05588 -0.09560 0.00479 0.04353
21 0.02180 0.03392 0.14626 -0.17652 -0.04987 0.09816
22 0.02600 -0.08281 0.40404 -0.14964 -0.29043 0.22135
23 0.01575 0.02341 -0.10600 -0.19339 0.09032 0.11237
24 0.01624 0.01109 0.07782 -0.10382 -0.01719 0.06224
25 -0.07957 -0.22578 -0.12312 0.55107 -0.09855 -0.17133
26 0.01464 0.00351 -0.12766 -0.08508 0.11435 0.03724
27 0.00665 0.02246 0.13784 -0.03861 -0.09105 -0.00368
28 0.01592 0.03098 0.33535 -0.21051 0.02937 -0.50431
29 -0.03553 0.13870 -0.12432 -0.13876 -0.51711 -0.04133
30 -0.03457 0.00689 0.07418 -0.23684 -0.34582 -0.28890
19 20 21 22 23 24
Frequency 1183.33 1335.46 1363.83 1421.33 1439.79 1443.81
1 -0.01053 0.03357 0.12879 0.00469 -0.00560 0.01649
2 -0.03578 0.03147 -0.00970 0.03307 -0.01408 -0.03203
3 0.05605 -0.03676 0.02481 -0.00970 0.02677 -0.03466
4 0.02638 0.11575 -0.07252 0.02102 0.03281 0.00703
5 0.05371 -0.07280 0.03615 -0.01187 -0.04316 -0.02486
6 -0.09722 0.03287 -0.01237 0.00466 0.02912 -0.00677
7 -0.00025 -0.00174 0.00067 -0.00052 -0.00070 -0.00056
8 -0.00164 0.00028 -0.00027 -0.00123 -0.00061 -0.00054
9 -0.00676 -0.00063 0.00026 -0.00068 -0.00126 -0.00079
10 -0.03406 -0.03173 0.02195 -0.04465 -0.02813 -0.01791
11 -0.06414 0.00452 -0.00986 0.07806 0.05124 0.03467
12 0.06450 0.01732 -0.00665 -0.02628 -0.01725 -0.01136
13 0.21776 -0.09917 -0.01131 0.45057 0.22410 0.17690
14 -0.26317 0.04934 0.01987 -0.28799 -0.13103 -0.10659
15 0.05563 0.00059 -0.00084 -0.00241 -0.00113 -0.00099
16 -0.02398 -0.02409 0.01725 -0.05706 -0.03645 -0.02387
17 0.13079 0.26191 -0.08885 -0.40853 -0.19659 -0.16389
18 -0.07712 -0.13953 0.03451 0.30206 0.15002 0.12047
19 0.14235 -0.28962 -0.36548 0.15399 -0.25338 -0.27000
20 -0.00884 -0.06465 -0.20764 0.08272 -0.18858 -0.00176
21 -0.10489 0.07990 -0.07960 0.00892 -0.39359 0.54548
22 -0.24218 -0.14462 -0.39766 -0.11795 0.32960 -0.20413
23 0.04494 -0.04490 0.03232 -0.30519 0.09856 0.57694
24 -0.02393 -0.12661 -0.17722 -0.17206 0.19011 0.08979
25 0.02524 -0.25812 -0.43633 -0.12522 -0.07293 0.28251
26 0.09648 -0.05557 0.19722 -0.23477 0.44242 -0.05367
27 -0.08144 0.16284 0.08252 0.27656 -0.35115 -0.11323
28 0.09848 -0.52793 0.23662 -0.05870 -0.15404 -0.00772
29 0.60666 0.27838 -0.14181 0.01568 0.06641 0.03089
30 0.19696 -0.11300 0.05605 -0.02051 -0.00632 0.01030
25 26 27 28 29 30
Frequency 2978.25 3032.20 3043.20 3063.69 3082.51 3188.05
1 0.04394 0.01407 -0.00837 0.00479 0.00158 -0.00011
2 0.01970 -0.01747 0.04391 -0.07150 0.00521 0.00007
3 0.01766 -0.06030 0.04059 0.04596 0.00261 0.00076
4 0.00369 -0.02098 -0.02238 -0.00857 -0.00365 -0.00245
5 0.00463 -0.02049 -0.02060 -0.00911 -0.00567 -0.00335
6 -0.00631 0.04173 0.04717 0.01744 0.01100 0.00336
7 -0.00008 0.00008 0.00009 0.00002 -0.00004 0.00004
8 -0.00012 0.00018 0.00001 0.00010 -0.00035 0.00011
9 -0.00009 0.00012 -0.00008 -0.00004 -0.00022 0.00005
10 -0.00088 0.00330 0.00664 0.00148 -0.02024 -0.08101
11 -0.00227 -0.00352 -0.00678 -0.00015 0.04882 -0.01782
12 0.00158 0.00146 0.00230 -0.00058 -0.02743 0.04530
13 0.01801 0.02365 0.04298 -0.00140 -0.35500 0.27394
14 0.02102 0.02728 0.05462 0.00149 -0.44788 0.36602
15 -0.02274 -0.02802 -0.05384 0.00038 0.47354 -0.38370
16 -0.00519 -0.06237 -0.12032 -0.01784 0.57893 0.69385
17 0.00057 0.00994 0.02111 0.00400 -0.10956 -0.13890
18 0.00313 0.01548 0.02880 0.00456 -0.14799 -0.16091
19 -0.12709 -0.06350 0.13153 -0.26304 0.00708 0.00316
20 0.36973 0.16914 -0.35327 0.69755 -0.02042 -0.00823
21 -0.07436 -0.05348 0.08835 -0.14535 0.00518 0.00128
22 -0.16078 -0.22127 0.11336 0.19286 -0.00457 0.00816
23 -0.13100 -0.18865 0.10169 0.14139 -0.00146 0.00427
24 0.40613 0.52588 -0.26028 -0.45182 0.00924 -0.01428
25 -0.23976 0.11807 -0.15028 0.01628 -0.02148 0.00144
26 -0.47774 0.22949 -0.27990 0.01848 -0.03996 0.00207
27 -0.54472 0.25153 -0.32030 0.04702 -0.04650 0.00301
28 -0.03878 0.24614 0.26783 0.09938 0.06020 0.01852
29 -0.03967 0.24087 0.25826 0.09607 0.05941 0.02047
30 0.08211 -0.51018 -0.55128 -0.19977 -0.12530 -0.03912
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -59.827 || 0.133 0.043 0.011
2 -26.930 || 0.098 0.127 -0.047
3 6.275 || -0.100 -0.003 -0.043
4 54.119 || 0.077 -0.028 -0.056
5 63.596 || 0.052 -0.080 -0.075
6 86.615 || 0.050 -0.038 0.096
7 235.773 || -0.039 -0.058 -0.060
8 275.008 || 0.052 -0.495 -0.152
9 283.118 || -0.191 -0.012 -0.035
10 313.512 || -0.218 -0.702 -0.460
11 400.582 || -0.132 -0.257 -0.202
12 449.877 || -0.203 -0.662 -0.305
13 675.481 || 0.374 0.814 0.878
14 874.515 || 0.092 0.133 0.104
15 907.124 || 0.127 -0.057 0.193
16 988.921 || -0.270 -0.290 -0.284
17 1115.578 || -0.224 -0.099 -0.211
18 1144.519 || 0.089 -0.319 -0.135
19 1183.333 || -0.160 -0.109 -0.218
20 1335.461 || -0.022 0.015 0.172
21 1363.826 || -0.496 0.111 0.004
22 1421.328 || 0.116 -0.397 0.346
23 1439.785 || 0.110 0.127 -0.229
24 1443.814 || 0.036 0.073 0.347
25 2978.249 || 0.333 0.015 0.026
26 3032.199 || -0.097 -0.462 -0.356
27 3043.196 || 0.197 0.072 -0.375
28 3063.686 || -0.030 -0.569 0.301
29 3082.514 || -0.110 -0.187 -0.284
30 3188.046 || -0.245 0.317 0.424
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -59.827 || 0.000851 0.020 0.830 0.920
2 -26.930 || 0.001211 0.028 1.181 1.310
3 6.275 || 0.000513 0.012 0.500 0.555
4 54.119 || 0.000429 0.010 0.418 0.464
5 63.596 || 0.000640 0.015 0.624 0.691
6 86.615 || 0.000569 0.013 0.555 0.616
7 235.773 || 0.000370 0.009 0.361 0.400
8 275.008 || 0.011725 0.271 11.430 12.675
9 283.118 || 0.001643 0.038 1.602 1.776
10 313.512 || 0.032602 0.752 31.783 35.242
11 400.582 || 0.005383 0.124 5.247 5.818
12 449.877 || 0.024854 0.573 24.229 26.867
13 675.481 || 0.068242 1.574 66.526 73.768
14 874.515 || 0.001606 0.037 1.566 1.736
15 907.124 || 0.002446 0.056 2.385 2.644
16 988.921 || 0.010297 0.238 10.038 11.130
17 1115.578 || 0.004530 0.105 4.416 4.897
18 1144.519 || 0.005547 0.128 5.407 5.996
19 1183.333 || 0.003692 0.085 3.599 3.991
20 1335.461 || 0.001314 0.030 1.281 1.420
21 1363.826 || 0.011181 0.258 10.900 12.086
22 1421.328 || 0.012607 0.291 12.290 13.628
23 1439.785 || 0.003497 0.081 3.409 3.780
24 1443.814 || 0.005513 0.127 5.374 5.959
25 2978.249 || 0.004847 0.112 4.725 5.239
26 3032.199 || 0.015152 0.350 14.771 16.379
27 3043.196 || 0.008005 0.185 7.804 8.653
28 3063.686 || 0.017974 0.415 17.522 19.430
29 3082.514 || 0.005537 0.128 5.398 5.985
30 3188.046 || 0.014749 0.340 14.378 15.944
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.5138D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.73902D+01
2 -8.97557D-01 4.56116D+01
3 -7.65752D-01 -7.16297D-01 4.49442D+01
4 -1.60702D+01 5.20349D-01 6.72799D-01 3.82660D+01
5 3.06780D-01 -5.60694D+00 1.01328D+00 -4.25173D+00 2.88280D+01
6 5.21923D-01 1.02025D+00 -5.75968D+00 -6.59610D+00 -1.55713D+01 3.37011D+01
7 -5.66341D-01 -9.45428D-01 -1.05995D+00 -1.18343D+00 6.15389D-01 1.23212D-01 8.54813D-01
8 -3.50923D-01 -3.40252D-01 -5.25725D-01 -3.74543D-01 -3.97862D-01 -5.13291D-01 4.27447D-01 1.62353D+00
9 -3.67930D-01 -4.31944D-01 -4.97501D-01 -2.44494D-01 8.60462D-01 -1.67738D+00 4.87257D-01 1.08089D+00 1.60214D+00
10 -1.76617D+00 2.49312D+00 -8.05845D-01 -9.57442D+00 5.21165D+00 -9.29176D-01 3.02562D-01 1.59059D-01 3.06572D-01 4.53138D+01
11 6.21816D-01 -8.85659D-02 1.84923D-02 6.43582D+00 -1.45961D+01 6.96982D+00 -3.16394D-01 -2.05984D+00 -1.21842D+00 -5.38016D+00
12 -2.32772D-01 -1.07880D-01 1.16956D-01 -6.47632D-01 4.94104D+00 -6.43940D+00 1.85747D-01 -5.69647D-01 1.78604D-01 -1.26747D+01
13 6.99066D-01 -5.42510D-02 -3.64019D-01 2.08095D+00 1.52560D+00 -2.57218D+00 1.33172D-02 2.03738D-01 1.20683D-01 -3.18196D+01
14 -2.66031D-01 2.53487D-01 -1.38134D-01 -3.49756D+00 -4.65416D+00 5.12787D+00 4.16180D-02 3.90637D-01 9.55403D-02 -2.04554D+01
15 1.74547D-01 -1.81713D-01 -1.02653D-01 1.19118D+00 2.24294D+00 5.47872D-02 -8.57455D-02 -1.87754D-01 -1.29927D-01 2.76029D+01
16 4.19925D-01 7.77518D-01 2.20682D-02 -2.15614D+00 -5.68917D-01 5.08201D-01 1.19766D-02 -6.21603D-02 3.32433D-02 -8.82577D+01
17 8.96942D-02 -1.17495D+00 4.72123D-01 7.42240D+00 -3.39631D-01 -1.37133D+00 -1.16072D-01 1.01095D-01 -3.13745D-02 1.39464D+01
18 -3.18777D-02 4.03338D-01 2.58185D-01 -1.95515D+00 2.50626D-01 9.13611D-01 -2.09806D-02 1.90266D-01 1.14777D-01 1.96001D+01
19 -2.04633D+01 2.22950D+01 -4.72598D+00 -3.61705D+00 8.76516D+00 -2.41045D+00 2.50140D-01 -1.99456D-02 8.82397D-02 -1.78458D+00
20 2.33129D+01 -7.56878D+01 1.41875D+01 -7.68417D-02 3.87272D-02 -1.33723D-01 -1.45945D-01 1.41847D-01 -7.21356D-02 2.97357D-01
21 -4.54269D+00 1.38475D+01 -1.55008D+01 -3.35972D-01 1.68469D-02 -5.77231D-01 -7.95648D-03 2.97771D-02 -1.41414D-02 -2.39453D-01
22 -2.16215D+01 -7.59413D+00 2.29097D+01 -4.59469D+00 -3.35557D+00 8.59607D+00 3.03267D-01 2.03508D-01 6.35994D-02 4.58037D-01
23 -7.45911D+00 -1.91459D+01 1.96646D+01 -6.71491D-01 -6.52582D-01 -3.57828D-01 4.38631D-02 -1.07560D-02 5.70255D-02 7.97176D-02
24 2.36152D+01 1.98103D+01 -6.97907D+01 2.86583D-01 1.57512D-01 2.10600D-01 -5.87232D-02 -7.12472D-03 1.80455D-01 5.15858D-02
25 -1.94378D+01 -1.40754D+01 -1.59604D+01 -2.88859D+00 -5.22784D+00 -6.32125D+00 -8.07361D-01 -2.36699D-01 -3.39377D-01 1.21752D-01
26 -1.37683D+01 -4.02161D+01 -3.19522D+01 -4.39003D-01 -1.08377D+00 -2.07653D-01 -1.45863D-01 2.09443D-01 -1.04222D-02 7.41440D-02
27 -1.56139D+01 -3.19319D+01 -4.85801D+01 -6.08874D-01 -4.56100D-01 -1.09560D+00 -8.17432D-03 1.68585D-01 3.70467D-01 -9.79903D-02
28 -3.73331D+00 -3.08099D+00 7.46359D+00 -2.54052D+01 -9.13428D+00 2.56398D+01 1.87223D-01 -6.51830D-01 -1.78116D+00 2.27089D+00
29 5.08584D-02 2.39992D-01 -2.25735D-01 -9.86332D+00 -2.07263D+01 2.61263D+01 3.51462D-02 -7.40869D-01 -3.67989D+00 -2.90054D+00
30 2.10605D-01 -7.96958D-02 1.03173D+00 2.55362D+01 2.59043D+01 -6.38212D+01 -9.71961D-02 -1.00978D+00 -3.07055D+00 9.99516D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.54105D+01
12 -1.57410D+01 2.19646D+01
13 -2.06443D+01 2.69094D+01 1.06825D+02
14 -4.01480D+01 3.33228D+01 7.62295D+01 1.46360D+02
15 3.49466D+01 -4.17491D+01 -9.95698D+01 -1.31053D+02 1.44950D+02
16 1.60848D+01 2.11953D+01 -6.26277D+00 4.04333D+00 5.25066D-01 3.16106D+02
17 -1.50701D+01 8.94622D-01 -1.43246D+01 6.56599D+00 3.64274D+00 -5.96767D+01 4.85865D+01
18 1.11130D+00 -1.26607D+01 1.58269D+01 -2.68475D+00 3.44687D-01 -7.49220D+01 -3.43284D+00 3.73789D+01
19 -2.08216D-01 4.23637D-01 -5.05820D-02 -5.47341D-02 -1.53144D-01 -4.15568D-01 1.45499D+00 -5.51059D-01 8.07231D+01
20 -8.76607D-02 -7.19970D-02 -1.86814D-01 2.56393D-01 -4.35585D-01 -1.89285D-01 5.71596D-01 4.21811D-01 -8.76991D+01 2.82284D+02
21 7.04923D-02 2.91522D-01 2.83844D-01 -1.21158D-01 9.13895D-02 1.23300D-01 8.01508D-02 2.53986D-01 1.89176D+01 -5.22629D+01
22 -3.50466D-01 9.05764D-02 2.60459D-01 7.96158D-01 -3.98768D-01 2.32234D-01 7.12899D-02 -3.52649D-01 3.50330D+00 1.98489D+00
23 2.52775D-01 -1.67700D-01 8.53845D-02 4.76278D-01 -1.52115D-01 -1.09549D-01 1.08500D-03 2.54625D-02 -1.07231D+01 -7.37852D+00
24 -2.90280D-01 7.97086D-02 2.57689D-01 -7.92311D-01 4.74666D-01 -6.08586D-03 -1.47842D-01 3.16516D-01 1.08800D+00 1.21443D+00
25 1.47418D-02 5.54965D-03 -1.00404D-01 9.72369D-02 -2.62509D-01 -2.61547D-02 2.51192D-02 6.82200D-02 2.96964D+00 5.33563D+00
26 9.30032D-02 3.07433D-01 4.29227D-01 6.37934D-01 -8.21714D-01 -1.74719D-01 2.40073D-01 6.06409D-02 -8.97519D+00 -1.59490D+01
27 1.41630D-01 2.78098D-01 1.45243D-01 2.59858D-01 -6.09322D-01 1.85600D-02 1.43984D-01 1.18362D-01 3.08663D+00 3.74984D+00
28 1.17874D+00 -2.94501D+00 -5.44947D-01 2.21410D+00 4.04312D-01 8.30585D-01 -9.11852D-01 -7.22132D-01 1.04682D+00 4.09437D-01
29 -4.42347D+00 6.70909D+00 2.72590D+00 -2.87665D+00 2.22574D+00 2.50419D-01 6.66922D-01 -1.60234D+00 -3.44077D-01 7.19449D-01
30 1.39954D+00 -1.26693D+00 -3.77432D-01 1.62647D+00 -2.60669D-01 -9.01373D-01 -8.55548D-02 5.55523D-01 2.55494D-01 -5.08662D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 5.42289D+01
22 -9.69182D+00 8.58981D+01
23 2.43942D+01 3.01466D+01 6.75690D+01
24 -4.83883D+00 -9.00711D+01 -7.44084D+01 2.60196D+02
25 8.27375D+00 3.27261D+00 8.06906D+00 6.96588D+00 7.44762D+01
26 -1.96974D+01 4.20719D+00 5.91529D+00 6.37011D+00 5.46656D+01 1.49932D+02
27 4.54432D+00 -8.55946D+00 -1.66646D+01 -1.79075D+01 6.23663D+01 1.22918D+02 1.81264D+02
28 -1.99124D-01 -6.07122D+00 5.38686D-02 -5.42505D-01 7.83912D-01 -5.24698D-01 -6.92261D-01 9.55623D+01
29 -6.52130D-01 5.87787D-01 9.25117D-01 -9.39064D-02 -2.40902D-01 1.79885D-01 -1.29478D-01 4.06817D+01 9.07035D+01
30 2.76874D-01 -3.28118D-01 4.27642D-01 5.16135D-01 1.45398D+00 1.14302D+00 8.60740D-01 -9.18217D+01 -9.05954D+01 2.37173D+02
center of mass
--------------
x = 0.10265448 y = 0.13343325 z = 0.09812985
moments of inertia (a.u.)
------------------
384.973607542386 -42.753452358011 -91.208663031910
-42.753452358011 315.427847205472 -114.569877070890
-91.208663031910 -114.569877070890 477.267119227259
Rotational Constants
--------------------
A= 0.279246 cm-1 ( 0.401764 K)
B= 0.150048 cm-1 ( 0.215881 K)
C= 0.107331 cm-1 ( 0.154422 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 48.966 kcal/mol ( 0.078033 au)
Thermal correction to Energy = 52.454 kcal/mol ( 0.083590 au)
Thermal correction to Enthalpy = 53.046 kcal/mol ( 0.084534 au)
Total Entropy = 73.186 cal/mol-K
- Translational = 38.922 cal/mol-K (mol. weight = 77.0158)
- Rotational = 25.376 cal/mol-K (symmetry # = 1)
- Vibrational = 8.888 cal/mol-K
Cv (constant volume heat capacity) = 19.141 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 13.182 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 0.00261 -0.02314 -0.01844 -0.04963 0.06054 -0.10566
2 -0.05397 -0.00305 -0.03957 -0.09066 0.09149 0.11585
3 -0.03352 0.00761 -0.01005 -0.06084 -0.19691 0.02430
4 0.00149 -0.02121 -0.01753 -0.04954 0.05765 -0.10630
5 -0.10761 0.04024 -0.03446 -0.02353 0.03404 0.02960
6 -0.00519 -0.07643 -0.06049 -0.01883 -0.06632 0.00100
7 0.02431 0.00925 0.02277 -0.14333 -0.00331 -0.01184
8 -0.11759 -0.05009 0.03688 -0.00000 0.00409 -0.00328
9 -0.00518 0.00247 -0.15156 -0.00100 -0.00839 -0.00755
10 -0.05051 0.03805 -0.00098 -0.00489 -0.02404 -0.17165
11 -0.12643 0.02555 -0.01130 0.00337 0.00804 -0.00576
12 0.01651 -0.21544 -0.01307 -0.00348 -0.02097 -0.00878
13 -0.08706 0.09606 0.02443 0.00499 -0.10951 -0.19853
14 -0.10266 -0.04848 0.02568 -0.02022 0.02275 0.02306
15 0.01241 -0.24320 0.04027 -0.01857 -0.06913 -0.00109
16 -0.05328 0.03094 -0.00875 0.01098 -0.01080 -0.18710
17 -0.16539 0.07718 -0.02203 0.04986 -0.02972 -0.06494
18 0.03753 -0.28935 -0.03717 0.02509 0.06746 -0.02482
19 0.04237 -0.06516 -0.02833 -0.08808 0.11737 -0.05186
20 -0.04218 0.00385 -0.05243 -0.10725 0.10732 0.13760
21 -0.04876 0.11259 -0.05187 -0.06994 -0.22332 0.03036
22 -0.02699 0.03918 0.01506 -0.06179 -0.03499 -0.10956
23 -0.03155 -0.09615 0.01196 -0.11031 0.10081 0.13906
24 -0.03851 0.00245 0.02182 -0.07273 -0.23450 0.03056
25 -0.00727 -0.04512 -0.04330 0.00253 0.10202 -0.15680
26 -0.04761 0.05181 -0.08309 -0.10535 0.11005 0.13633
27 -0.03460 -0.03056 0.03955 -0.07176 -0.23216 0.02966
28 0.03318 -0.08348 -0.04965 -0.04236 0.15230 -0.09695
29 -0.13054 0.13018 -0.08338 -0.00285 0.02349 0.00496
30 -0.00042 -0.06564 -0.09775 -0.00613 -0.02605 -0.00562
7 8 9 10 11 12
P.Frequency 237.24 277.99 280.02 323.03 403.93 453.70
1 -0.01615 0.08051 -0.02045 -0.02693 -0.07827 0.00406
2 -0.03639 0.03102 -0.06821 -0.09586 0.05797 0.00584
3 -0.02046 0.05878 -0.01668 -0.06223 -0.04244 0.02315
4 -0.01724 0.07723 -0.02197 -0.02817 -0.07129 -0.00579
5 -0.00434 -0.03866 0.00854 -0.02069 -0.12104 -0.11257
6 0.00104 0.03344 0.03014 -0.01939 0.04781 -0.20121
7 0.02162 -0.04760 0.03820 0.04759 0.01380 0.00088
8 0.01427 0.05774 0.03957 0.06085 0.03360 0.02847
9 -0.00520 -0.00481 0.01153 0.05268 0.01302 0.04416
10 -0.02035 -0.03074 -0.04501 -0.06502 0.09951 -0.00384
11 0.00888 -0.13267 -0.02259 -0.02105 -0.05668 0.00391
12 0.03495 -0.07121 -0.03386 -0.03711 -0.01479 0.00751
13 -0.02349 -0.10446 -0.31394 0.05927 0.28829 -0.07933
14 0.04297 -0.16895 -0.33439 0.14777 -0.21914 0.08961
15 0.06578 -0.15827 -0.52156 0.21168 -0.02722 0.04089
16 -0.02405 -0.09004 0.10182 -0.18882 0.12875 0.06498
17 -0.01202 -0.28781 0.19401 -0.23996 0.17212 0.05479
18 0.03763 -0.19510 0.40878 -0.37909 -0.09403 0.26282
19 -0.05438 0.13257 -0.09331 -0.09826 0.13711 0.05419
20 0.06099 0.07368 -0.11125 -0.15076 0.13264 0.04537
21 0.49391 0.16706 -0.08191 -0.19323 -0.07513 0.12491
22 -0.03336 0.10013 -0.03411 -0.05331 -0.25956 0.19046
23 -0.56919 -0.02392 -0.05736 -0.03683 0.12258 0.03883
24 -0.20843 0.04889 -0.01864 -0.05336 -0.09853 0.11387
25 0.03824 0.00763 0.06299 0.07283 -0.11610 -0.23934
26 0.36346 0.11865 -0.13479 -0.20964 0.14880 0.04455
27 -0.39772 0.01567 0.00258 -0.00937 -0.10731 0.09593
28 -0.01335 0.09379 -0.00781 -0.01268 -0.06119 0.04489
29 -0.00211 -0.04433 0.05046 0.01651 -0.09685 -0.03671
30 0.00421 0.03854 0.05357 0.00918 0.06263 -0.13996
13 14 15 16 17 18
P.Frequency 679.57 874.70 911.14 992.94 1115.76 1143.03
1 -0.01551 -0.14681 -0.04102 0.00502 -0.05901 0.06174
2 -0.00281 0.00440 0.04936 0.09954 -0.05784 -0.03341
3 -0.00956 -0.02120 -0.06467 0.06647 0.03577 -0.05826
4 -0.00921 0.08166 0.02157 -0.01957 0.12488 -0.08901
5 -0.02134 0.06336 0.03802 0.00500 0.06687 0.11598
6 -0.04145 -0.00560 -0.00274 -0.07439 -0.02540 -0.00921
7 0.00208 0.00310 0.00201 -0.00438 -0.00078 0.00408
8 -0.00879 0.00327 0.00108 0.00254 0.00216 0.00479
9 0.00118 0.00184 0.00047 0.00843 0.01217 0.01045
10 0.05174 0.10496 -0.02513 0.03613 -0.05074 0.02754
11 0.09647 -0.06922 -0.05492 -0.05461 0.00386 -0.08759
12 0.12156 -0.00171 0.03513 0.02831 0.00331 0.04016
13 -0.19864 -0.18238 0.27669 0.02130 0.11984 0.10441
14 -0.29587 0.16187 -0.26733 -0.08660 -0.12863 -0.15990
15 -0.44011 0.01262 0.04831 -0.01257 -0.00803 0.03326
16 -0.16226 0.08151 0.00080 0.03109 -0.02231 0.03238
17 -0.26836 -0.43690 0.24644 -0.07844 0.20179 -0.09712
18 -0.45498 0.19378 -0.13003 0.01771 -0.06281 0.04082
19 0.00951 -0.18875 -0.43060 -0.36840 0.13001 0.14966
20 0.01453 0.00201 -0.05619 -0.09945 0.00437 0.03953
21 0.02225 0.03090 0.14779 -0.17432 -0.04749 0.09921
22 0.02880 -0.08957 0.40452 -0.14089 -0.28436 0.23769
23 0.01920 0.02621 -0.10164 -0.19387 0.09479 0.10584
24 0.01746 0.01112 0.08111 -0.10161 -0.01554 0.06335
25 -0.09003 -0.22585 -0.13521 0.55395 -0.10114 -0.16660
26 0.01270 0.00513 -0.12690 -0.09194 0.11521 0.03125
27 0.00990 0.02070 0.13865 -0.03532 -0.09160 0.00142
28 0.01878 0.02356 0.34491 -0.20198 0.00472 -0.50236
29 -0.03823 0.14555 -0.11815 -0.13248 -0.51593 -0.02620
30 -0.03538 0.00652 0.08215 -0.22901 -0.35960 -0.27545
19 20 21 22 23 24
P.Frequency 1183.88 1333.59 1363.28 1422.63 1440.20 1445.01
1 -0.00897 0.04152 0.12641 0.00588 -0.00501 0.01638
2 -0.03585 0.03151 -0.01204 0.03196 -0.01628 -0.03168
3 0.05528 -0.03536 0.02716 -0.00889 0.02585 -0.03590
4 0.02444 0.11085 -0.07920 0.02074 0.03246 0.00590
5 0.05427 -0.07075 0.03981 -0.01160 -0.04400 -0.02344
6 -0.09645 0.03186 -0.01431 0.00537 0.02850 -0.00751
7 -0.00037 -0.00166 0.00078 -0.00044 -0.00069 -0.00056
8 -0.00184 0.00020 -0.00019 -0.00116 -0.00059 -0.00056
9 -0.00710 -0.00069 0.00038 -0.00050 -0.00129 -0.00076
10 -0.03368 -0.03049 0.02438 -0.04515 -0.02750 -0.01653
11 -0.06402 0.00416 -0.01072 0.07907 0.05031 0.03217
12 0.06410 0.01714 -0.00743 -0.02714 -0.01680 -0.01061
13 0.22271 -0.09663 -0.01236 0.45924 0.21506 0.16333
14 -0.26488 0.04649 0.02212 -0.29176 -0.12649 -0.09815
15 0.05793 0.00010 -0.00005 -0.00291 -0.00242 -0.00034
16 -0.02323 -0.02448 0.01955 -0.05816 -0.03593 -0.02205
17 0.13057 0.25563 -0.09659 -0.42086 -0.19059 -0.15198
18 -0.07484 -0.13873 0.04002 0.30979 0.14327 0.11280
19 0.14664 -0.30803 -0.35291 0.13686 -0.26709 -0.25863
20 -0.00730 -0.07520 -0.20518 0.07340 -0.19085 0.00650
21 -0.10335 0.07559 -0.08311 0.00004 -0.37242 0.56261
22 -0.24013 -0.16656 -0.38938 -0.11341 0.32295 -0.21270
23 0.04533 -0.04514 0.03980 -0.29578 0.13088 0.57613
24 -0.02387 -0.13726 -0.16767 -0.16705 0.19838 0.08505
25 0.02607 -0.28541 -0.41460 -0.12928 -0.05864 0.28394
26 0.09505 -0.04400 0.20170 -0.21900 0.44858 -0.06922
27 -0.08090 0.16860 0.06890 0.26533 -0.36460 -0.10136
28 0.09748 -0.51257 0.27029 -0.05926 -0.15198 -0.00300
29 0.60794 0.27310 -0.15810 0.01056 0.06788 0.02950
30 0.19841 -0.10689 0.06427 -0.02269 -0.00460 0.01072
25 26 27 28 29 30
P.Frequency 2978.33 3032.44 3043.44 3064.15 3083.53 3185.21
1 0.04397 0.01404 -0.00817 0.00476 0.00124 0.00005
2 0.01925 -0.01726 0.04534 -0.07008 0.01145 -0.00064
3 0.01752 -0.06112 0.03919 0.04637 -0.00068 0.00055
4 0.00369 -0.02072 -0.02241 -0.00946 -0.00269 -0.00233
5 0.00471 -0.02037 -0.02058 -0.01037 -0.00461 -0.00322
6 -0.00642 0.04118 0.04713 0.01959 0.00911 0.00312
7 -0.00007 0.00007 0.00011 0.00001 -0.00005 0.00002
8 -0.00011 0.00017 0.00002 0.00007 -0.00034 0.00009
9 -0.00009 0.00010 -0.00009 -0.00008 -0.00020 0.00006
10 -0.00079 0.00318 0.00582 0.00032 -0.02040 -0.08115
11 -0.00248 -0.00299 -0.00713 0.00407 0.04861 -0.01793
12 0.00167 0.00114 0.00290 -0.00309 -0.02719 0.04543
13 0.01946 0.01971 0.04648 -0.03235 -0.35222 0.27298
14 0.02260 0.02249 0.05948 -0.03754 -0.44581 0.36611
15 -0.02450 -0.02283 -0.05910 0.04155 0.47206 -0.38406
16 -0.00780 -0.05735 -0.11482 0.02559 0.58031 0.69390
17 0.00057 0.00909 0.01965 -0.00397 -0.10946 -0.13912
18 0.00370 0.01411 0.02687 -0.00708 -0.14722 -0.16128
19 -0.12849 -0.06214 0.13570 -0.25862 0.02885 0.00008
20 0.37352 0.16572 -0.36468 0.68617 -0.08072 -0.00039
21 -0.07556 -0.05276 0.09006 -0.14291 0.01763 0.00031
22 -0.16099 -0.22354 0.10649 0.19273 -0.01961 0.00693
23 -0.13154 -0.19017 0.09648 0.14177 -0.01350 0.00425
24 0.40684 0.53158 -0.24458 -0.45127 0.04494 -0.01317
25 -0.23870 0.11935 -0.15057 0.01272 -0.02455 0.00232
26 -0.47619 0.23251 -0.27983 0.01237 -0.04713 0.00608
27 -0.54241 0.25476 -0.32094 0.03927 -0.05437 0.00658
28 -0.03934 0.24313 0.26762 0.11155 0.04912 0.01634
29 -0.04082 0.23807 0.25817 0.10818 0.04828 0.01955
30 0.08314 -0.50456 -0.55171 -0.22520 -0.10295 -0.03487
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.036 0.013 -0.005
2 0.000 || -0.038 -0.002 -0.103
3 0.000 || 0.057 0.118 -0.075
4 0.000 || -0.070 0.049 0.040
5 0.000 || 0.066 -0.034 -0.059
6 0.000 || -0.155 0.005 0.003
7 237.242 || -0.061 -0.070 -0.072
8 277.989 || 0.154 -0.362 -0.072
9 280.015 || -0.153 -0.173 -0.065
10 323.031 || -0.216 -0.736 -0.459
11 403.934 || -0.125 -0.269 -0.194
12 453.705 || -0.188 -0.649 -0.282
13 679.575 || 0.386 0.849 0.895
14 874.703 || 0.088 0.134 0.100
15 911.145 || 0.141 -0.036 0.212
16 992.936 || -0.268 -0.292 -0.282
17 1115.763 || -0.214 -0.105 -0.208
18 1143.034 || 0.100 -0.318 -0.130
19 1183.875 || -0.159 -0.103 -0.213
20 1333.590 || -0.052 0.017 0.170
21 1363.280 || -0.495 0.115 -0.010
22 1422.633 || 0.114 -0.389 0.344
23 1440.199 || 0.106 0.139 -0.230
24 1445.013 || 0.034 0.073 0.356
25 2978.330 || 0.334 0.013 0.025
26 3032.445 || -0.096 -0.459 -0.365
27 3043.438 || 0.199 0.061 -0.369
28 3064.151 || -0.044 -0.590 0.277
29 3083.531 || -0.104 -0.132 -0.303
30 3185.213 || -0.244 0.315 0.421
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000065 0.001 0.063 0.070
2 0.000 || 0.000523 0.012 0.510 0.566
3 0.000 || 0.000985 0.023 0.960 1.064
4 0.000 || 0.000386 0.009 0.376 0.417
5 0.000 || 0.000392 0.009 0.382 0.424
6 0.000 || 0.001037 0.024 1.011 1.121
7 237.242 || 0.000597 0.014 0.582 0.645
8 277.989 || 0.006925 0.160 6.751 7.486
9 280.015 || 0.002488 0.057 2.426 2.690
10 323.031 || 0.034606 0.798 33.736 37.408
11 403.934 || 0.005437 0.125 5.300 5.877
12 453.705 || 0.023230 0.536 22.646 25.111
13 679.575 || 0.072396 1.670 70.575 78.259
14 874.703 || 0.001546 0.036 1.507 1.671
15 911.145 || 0.002869 0.066 2.797 3.101
16 992.936 || 0.010251 0.237 9.994 11.081
17 1115.763 || 0.004325 0.100 4.216 4.675
18 1143.034 || 0.005546 0.128 5.406 5.995
19 1183.875 || 0.003514 0.081 3.426 3.799
20 1333.590 || 0.001375 0.032 1.340 1.486
21 1363.280 || 0.011179 0.258 10.898 12.084
22 1422.633 || 0.012243 0.282 11.935 13.234
23 1440.199 || 0.003618 0.083 3.527 3.910
24 1445.013 || 0.005768 0.133 5.623 6.235
25 2978.330 || 0.004875 0.112 4.752 5.269
26 3032.445 || 0.015297 0.353 14.913 16.536
27 3043.438 || 0.007794 0.180 7.598 8.425
28 3064.151 || 0.018490 0.427 18.025 19.987
29 3083.531 || 0.005213 0.120 5.082 5.635
30 3185.213 || 0.014558 0.336 14.192 15.737
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 6541.0s wall: 6540.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 17.000 1.750
4 6.000 1.635
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.90236475 -0.52251308 -1.16504945 2.096
2 -0.03921876 -0.55667256 -1.11680217 1.635
3 1.04378137 1.92472626 1.30619552 1.750
4 1.13205339 -2.92880150 -0.36689681 1.635
5 0.17067438 -4.17877633 0.95759632 1.172
6 3.09824358 -3.31719830 -0.82721642 1.172
7 -3.62309619 1.37508131 -1.57839316 1.172
8 -3.67919878 -1.14344704 0.65529673 1.172
9 -3.57724707 -1.82103678 -2.64275462 1.172
10 0.78458189 0.22158626 -2.84897802 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 91, 0 ) 0
2 ( 14, 0 ) 0
3 ( 96, 0 ) 0
4 ( 54, 0 ) 0
5 ( 63, 0 ) 0
6 ( 70, 0 ) 0
7 ( 32, 0 ) 0
8 ( 31, 0 ) 0
9 ( 32, 0 ) 0
10 ( 65, 0 ) 0
number of -cosmo- surface points = 548
molecular surface = 107.176 angstrom**2
molecular volume = 59.977 angstrom**3
G(cav/disp) = 1.396 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 7367.4
Time prior to 1st pass: 7367.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251122
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -577.7701699533 -7.32D+02 6.97D-08 1.41D-11 7385.3
6.77D-08 1.35D-11
d= 0,ls=0.0,diis 2 -577.7701699533 2.27D-11 4.13D-08 5.21D-11 7403.3
3.68D-08 5.01D-11
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248906
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -577.7759176063 -5.75D-03 1.08D-03 7.35D-04 7424.7
9.98D-04 7.61D-04
d= 0,ls=0.0,diis 2 -577.7767526787 -8.35D-04 1.84D-04 9.56D-04 7446.1
1.68D-04 8.97D-04
d= 0,ls=0.0,diis 3 -577.7772722352 -5.20D-04 5.51D-05 1.09D-04 7467.4
5.25D-05 1.10D-04
d= 0,ls=0.0,diis 4 -577.7773123476 -4.01D-05 2.33D-05 1.55D-05 7488.8
1.98D-05 1.41D-05
d= 0,ls=0.0,diis 5 -577.7773188499 -6.50D-06 7.87D-06 2.41D-06 7510.2
7.51D-06 2.49D-06
d= 0,ls=0.0,diis 6 -577.7773200400 -1.19D-06 2.48D-06 2.13D-07 7531.6
1.91D-06 1.91D-07
d= 0,ls=0.0,diis 7 -577.7773201374 -9.74D-08 9.02D-07 2.55D-08 7553.0
4.60D-07 2.10D-08
Total DFT energy = -577.777320137410
One electron energy = -1099.594394951537
Coulomb energy = 413.558912301636
Exchange-Corr. energy = -46.329396435979
Nuclear repulsion energy = 154.303157261837
COSMO energy = 0.284401686632
Numeric. integr. density = 40.999988142356
Total iterative time = 185.6s
COSMO solvation results
-----------------------
gas phase energy = -577.770169953272
sol phase energy = -577.777320137410
(electrostatic) solvation energy = 0.007150184138 ( 4.49 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006846D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653563 3 Cl s 59 0.411828 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.956912D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565879 2 C s 31 0.451155 2 C s
39 0.093179 2 C s 43 -0.037457 2 C s
35 0.026487 2 C s 53 -0.026233 2 C dxx
56 -0.025628 2 C dyy 58 -0.025207 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.913948D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565483 4 C s 97 0.451084 4 C s
105 0.068576 4 C s 101 0.037259 4 C s
Vector 4 Occ=1.000000D+00 E=-9.889715D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565764 1 C s 2 0.451062 1 C s
10 0.070602 1 C s 6 0.035388 1 C s
Vector 5 Occ=1.000000D+00 E=-9.177633D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612448 3 Cl s 61 0.499558 3 Cl s
60 -0.326716 3 Cl s 59 -0.121740 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.003989D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.903179 3 Cl py 67 0.781853 3 Cl pz
65 0.300193 3 Cl px 69 0.243657 3 Cl py
70 0.210927 3 Cl pz 68 0.080989 3 Cl px
72 0.040126 3 Cl py 73 0.034732 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.993655D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.764099 3 Cl px 66 -0.765053 3 Cl py
67 0.590408 3 Cl pz 68 0.206074 3 Cl px
69 -0.206329 3 Cl py 70 0.159231 3 Cl pz
71 0.033683 3 Cl px 72 -0.033733 3 Cl py
73 0.026025 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-6.993125D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.918564 3 Cl px 67 -0.746750 3 Cl pz
66 0.341138 3 Cl py 68 0.247729 3 Cl px
70 -0.201391 3 Cl pz 69 0.092003 3 Cl py
71 0.040470 3 Cl px 73 -0.032908 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.859477D-01
MO Center= 1.8D-01, 2.0D-01, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.487525 3 Cl s 35 0.305061 2 C s
62 -0.273022 3 Cl s 64 0.190656 3 Cl s
101 0.159978 4 C s 61 -0.151162 3 Cl s
6 0.134059 1 C s 31 -0.102591 2 C s
80 0.075848 3 Cl s 60 0.073926 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.983743D-01
MO Center= 2.6D-02, 4.4D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.511443 3 Cl s 62 -0.284519 3 Cl s
64 0.226499 3 Cl s 101 -0.214276 4 C s
6 -0.211330 1 C s 35 -0.207861 2 C s
61 -0.157001 3 Cl s 43 0.110703 2 C s
109 -0.091904 4 C s 39 -0.085846 2 C s
Vector 11 Occ=1.000000D+00 E=-6.340424D-01
MO Center= -5.2D-01, -7.7D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.338983 4 C s 6 0.335699 1 C s
2 -0.120425 1 C s 10 0.121018 1 C s
97 0.116353 4 C s 105 -0.112259 4 C s
36 -0.105300 2 C px 1 -0.081720 1 C s
146 0.081281 7 H s 96 0.078627 4 C s
Vector 12 Occ=1.000000D+00 E=-5.280563D-01
MO Center= -6.1D-02, -6.1D-01, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.324223 2 C s 101 -0.224160 4 C s
6 -0.159588 1 C s 63 -0.143265 3 Cl s
176 0.129098 10 H s 64 -0.109167 3 Cl s
175 0.104517 10 H s 126 -0.103463 5 H s
31 -0.102277 2 C s 103 0.092775 4 C py
Vector 13 Occ=1.000000D+00 E=-4.357678D-01
MO Center= 1.6D-02, -7.0D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.173647 4 C px 38 0.159699 2 C pz
136 -0.151279 6 H s 43 -0.144559 2 C s
98 -0.122822 4 C px 176 -0.118945 10 H s
34 0.109040 2 C pz 135 -0.109199 6 H s
9 0.104363 1 C pz 146 -0.099686 7 H s
Vector 14 Occ=1.000000D+00 E=-4.086195D-01
MO Center= -4.2D-01, -1.2D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.165769 2 C py 76 -0.165078 3 Cl pz
75 -0.163421 3 Cl py 8 0.157095 1 C py
64 -0.150939 3 Cl s 166 -0.137423 9 H s
74 -0.118989 3 Cl px 4 0.110652 1 C py
33 0.107482 2 C py 38 0.105387 2 C pz
Vector 15 Occ=1.000000D+00 E=-3.929874D-01
MO Center= -2.9D-01, -8.4D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.189202 4 C py 36 0.171296 2 C px
126 -0.159146 5 H s 7 -0.152982 1 C px
156 0.131024 8 H s 99 0.129768 4 C py
75 -0.120963 3 Cl py 125 -0.116070 5 H s
32 0.114316 2 C px 107 0.106954 4 C py
Vector 16 Occ=1.000000D+00 E=-3.469661D-01
MO Center= -3.2D-01, -5.3D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.174808 3 Cl py 76 0.154981 3 Cl pz
9 0.152523 1 C pz 166 -0.141974 9 H s
36 -0.137857 2 C px 7 0.135312 1 C px
104 -0.132590 4 C pz 102 0.114643 4 C px
136 0.113448 6 H s 66 -0.111520 3 Cl py
Vector 17 Occ=1.000000D+00 E=-3.364796D-01
MO Center= -9.8D-01, -1.6D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.217993 1 C py 146 0.203461 7 H s
76 0.168231 3 Cl pz 4 0.155992 1 C py
43 -0.155081 2 C s 12 0.152202 1 C py
145 0.144031 7 H s 37 -0.138601 2 C py
156 -0.131326 8 H s 103 0.123217 4 C py
Vector 18 Occ=1.000000D+00 E=-3.290757D-01
MO Center= -4.4D-01, -4.1D-01, -3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.193592 3 Cl py 43 0.179478 2 C s
9 0.153325 1 C pz 156 0.141607 8 H s
102 -0.138796 4 C px 36 0.122882 2 C px
38 -0.122415 2 C pz 66 -0.122610 3 Cl py
166 -0.122308 9 H s 7 -0.119456 1 C px
Vector 19 Occ=1.000000D+00 E=-2.785301D-01
MO Center= 4.3D-01, 7.5D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.374074 3 Cl px 75 -0.264230 3 Cl py
76 0.257909 3 Cl pz 77 0.253954 3 Cl px
65 -0.231982 3 Cl px 78 -0.190551 3 Cl py
71 0.172937 3 Cl px 79 0.169572 3 Cl pz
66 0.163009 3 Cl py 67 -0.160764 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.714754D-01
MO Center= 4.2D-01, 8.1D-01, 4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.364499 3 Cl px 76 -0.337832 3 Cl pz
77 0.255941 3 Cl px 79 -0.235222 3 Cl pz
65 -0.225974 3 Cl px 67 0.208677 3 Cl pz
75 0.171952 3 Cl py 71 0.168820 3 Cl px
73 -0.155676 3 Cl pz 78 0.120314 3 Cl py
Vector 21 Occ=1.000000D+00 E=-2.012903D-01
MO Center= 5.3D-01, -9.9D-01, -8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.308030 4 C pz 108 0.307419 4 C pz
75 0.269337 3 Cl py 43 0.205819 2 C s
78 0.202660 3 Cl py 107 0.198342 4 C py
100 0.195138 4 C pz 103 0.189310 4 C py
80 -0.180784 3 Cl s 66 -0.164687 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.652632D-02
MO Center= 2.4D-01, 2.1D-01, 7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.544031 2 C s 80 -1.624941 3 Cl s
46 0.699434 2 C pz 45 0.605519 2 C py
39 0.498492 2 C s 83 0.494146 3 Cl pz
82 0.458742 3 Cl py 41 0.345959 2 C py
168 0.334728 9 H s 109 -0.328394 4 C s
Vector 23 Occ=0.000000D+00 E=-1.532283D-02
MO Center= -5.5D-01, -4.9D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.396194 1 C s 178 -1.017709 10 H s
168 -0.945383 9 H s 148 -0.762743 7 H s
109 0.736918 4 C s 138 -0.699174 6 H s
44 0.681391 2 C px 158 -0.634085 8 H s
128 -0.606042 5 H s 46 -0.563128 2 C pz
Vector 24 Occ=0.000000D+00 E= 8.052177D-03
MO Center= -5.1D-01, -5.7D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.327218 1 C s 43 -3.307357 2 C s
178 2.330015 10 H s 158 -1.553277 8 H s
138 1.067145 6 H s 128 -0.841410 5 H s
46 0.822220 2 C pz 148 -0.699298 7 H s
110 -0.507400 4 C px 45 -0.493121 2 C py
Vector 25 Occ=0.000000D+00 E= 9.579682D-03
MO Center= 1.1D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.785494 1 C s 138 1.711795 6 H s
109 -1.668082 4 C s 128 1.567434 5 H s
148 -1.424330 7 H s 178 -1.181042 10 H s
46 -0.792004 2 C pz 43 -0.539936 2 C s
110 -0.520603 4 C px 80 0.510589 3 Cl s
Vector 26 Occ=0.000000D+00 E= 2.094889D-02
MO Center= -7.2D-01, -1.2D-02, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.114074 1 C s 168 -2.339481 9 H s
43 -2.074548 2 C s 44 1.294237 2 C px
148 1.215565 7 H s 109 0.902025 4 C s
15 0.842409 1 C px 158 0.778728 8 H s
82 0.629644 3 Cl py 16 -0.622500 1 C py
Vector 27 Occ=0.000000D+00 E= 3.658568D-02
MO Center= -3.5D-01, -6.0D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.500178 2 C s 109 -4.289930 4 C s
14 -3.732222 1 C s 138 3.272273 6 H s
178 -2.641551 10 H s 148 2.503717 7 H s
128 -2.018032 5 H s 112 1.382570 4 C pz
46 -1.365267 2 C pz 15 -1.274068 1 C px
Vector 28 Occ=0.000000D+00 E= 4.483964D-02
MO Center= -6.2D-01, -6.9D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.192570 5 H s 138 -3.412597 6 H s
148 3.391322 7 H s 109 -3.050921 4 C s
43 2.928039 2 C s 110 2.847884 4 C px
158 -2.479210 8 H s 16 -2.116345 1 C py
168 -2.008150 9 H s 44 -1.720525 2 C px
Vector 29 Occ=0.000000D+00 E= 4.986240D-02
MO Center= -4.2D-01, -4.5D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.777637 4 C s 43 -4.503087 2 C s
168 3.834286 9 H s 158 -3.645031 8 H s
178 -2.785622 10 H s 14 2.458735 1 C s
17 2.359504 1 C pz 46 -2.262924 2 C pz
45 1.827048 2 C py 111 1.146712 4 C py
Vector 30 Occ=0.000000D+00 E= 6.365387D-02
MO Center= -4.4D-01, -1.1D-01, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.265584 2 C s 14 -6.922136 1 C s
44 -4.024193 2 C px 15 -2.791426 1 C px
80 -2.386697 3 Cl s 128 2.179105 5 H s
46 1.799005 2 C pz 178 1.778027 10 H s
110 1.412034 4 C px 45 1.280511 2 C py
Vector 31 Occ=0.000000D+00 E= 6.968389D-02
MO Center= -1.9D-01, -4.9D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.667192 2 C s 14 -7.863332 1 C s
109 -5.818659 4 C s 45 -2.905691 2 C py
44 -2.683333 2 C px 178 2.220168 10 H s
15 -1.707742 1 C px 158 1.646864 8 H s
110 1.587562 4 C px 16 1.451703 1 C py
Vector 32 Occ=0.000000D+00 E= 7.956034D-02
MO Center= 3.9D-01, 3.4D-01, -4.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.147599 2 C s 14 -10.856954 1 C s
109 -10.820598 4 C s 46 4.210750 2 C pz
45 -3.853528 2 C py 178 3.423339 10 H s
15 -3.276379 1 C px 111 -2.983997 4 C py
110 2.929846 4 C px 44 -2.763708 2 C px
Vector 33 Occ=0.000000D+00 E= 9.212151D-02
MO Center= 3.2D-02, -4.0D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.062510 4 C s 14 -5.096221 1 C s
44 -4.876542 2 C px 45 4.457449 2 C py
43 -4.306874 2 C s 128 -2.158094 5 H s
158 1.906069 8 H s 138 1.839373 6 H s
168 -1.400363 9 H s 111 1.342510 4 C py
Vector 34 Occ=0.000000D+00 E= 1.024537D-01
MO Center= -2.7D-03, -5.6D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.989755 4 C s 14 -8.918847 1 C s
44 -4.795923 2 C px 45 4.453231 2 C py
43 -3.829230 2 C s 15 -3.244536 1 C px
46 -2.497189 2 C pz 111 2.457175 4 C py
112 -2.344726 4 C pz 148 2.004978 7 H s
Vector 35 Occ=0.000000D+00 E= 1.031645D-01
MO Center= -4.4D-01, 4.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.669731 2 C s 14 11.557884 1 C s
80 5.746674 3 Cl s 45 -5.133271 2 C py
15 2.781366 1 C px 109 -2.262764 4 C s
16 2.227443 1 C py 83 -2.223458 3 Cl pz
46 -1.809668 2 C pz 138 -1.376829 6 H s
Vector 36 Occ=0.000000D+00 E= 1.049081D-01
MO Center= -4.2D-02, 2.1D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.722625 4 C s 43 6.458582 2 C s
80 -5.328298 3 Cl s 46 4.969577 2 C pz
17 -2.640512 1 C pz 82 1.745040 3 Cl py
158 1.625000 8 H s 112 -1.515428 4 C pz
45 -1.461868 2 C py 105 -1.464883 4 C s
Vector 37 Occ=0.000000D+00 E= 1.135757D-01
MO Center= -3.0D-01, -2.3D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.846653 2 C s 14 9.936100 1 C s
80 -3.931026 3 Cl s 109 -2.935222 4 C s
138 -2.874447 6 H s 148 -2.636127 7 H s
44 2.597977 2 C px 168 -2.472389 9 H s
105 -2.265961 4 C s 178 -1.898232 10 H s
Vector 38 Occ=0.000000D+00 E= 1.142763D-01
MO Center= 4.1D-01, -8.3D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.067011 4 C s 43 -16.296340 2 C s
44 -7.990934 2 C px 14 -7.856237 1 C s
111 6.730759 4 C py 80 4.759564 3 Cl s
46 -4.558874 2 C pz 15 -2.949625 1 C px
128 2.168862 5 H s 158 -2.121342 8 H s
Vector 39 Occ=0.000000D+00 E= 1.268127D-01
MO Center= -5.2D-01, -7.5D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.396689 1 C s 43 -14.215703 2 C s
178 4.996383 10 H s 128 -4.177413 5 H s
44 3.469633 2 C px 158 -3.472211 8 H s
109 3.004564 4 C s 110 -2.146111 4 C px
111 -1.655402 4 C py 112 1.546648 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.296579D-01
MO Center= 3.7D-02, -1.6D+00, 9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.965170 5 H s 138 4.613465 6 H s
15 -4.171574 1 C px 158 -3.751885 8 H s
111 3.724996 4 C py 44 -3.547863 2 C px
148 -3.385368 7 H s 110 -2.834129 4 C px
14 -2.401442 1 C s 16 2.041773 1 C py
Vector 41 Occ=0.000000D+00 E= 1.351242D-01
MO Center= -2.9D-01, -7.5D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.278263 1 C s 43 -12.911892 2 C s
109 -7.864497 4 C s 44 7.189433 2 C px
15 6.228358 1 C px 46 -5.280943 2 C pz
17 3.313139 1 C pz 105 3.040350 4 C s
178 -3.040858 10 H s 148 2.334697 7 H s
Vector 42 Occ=0.000000D+00 E= 1.434456D-01
MO Center= 4.7D-02, -1.2D+00, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.935866 2 C s 14 -9.981095 1 C s
109 -9.123860 4 C s 138 7.648121 6 H s
128 -6.926785 5 H s 178 -5.653506 10 H s
110 -5.385342 4 C px 112 5.034424 4 C pz
46 -3.801740 2 C pz 111 -3.587126 4 C py
Vector 43 Occ=0.000000D+00 E= 1.503536D-01
MO Center= -1.4D+00, -5.1D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.146126 4 C s 43 -7.122960 2 C s
110 -6.860004 4 C px 168 6.848229 9 H s
148 -6.001128 7 H s 46 -5.528303 2 C pz
138 5.440177 6 H s 16 5.350880 1 C py
14 -5.107552 1 C s 128 -4.838640 5 H s
Vector 44 Occ=0.000000D+00 E= 1.546713D-01
MO Center= -1.2D+00, -2.8D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.634166 2 C s 14 -21.442756 1 C s
109 -17.643721 4 C s 80 -7.750215 3 Cl s
158 -6.605472 8 H s 44 -6.556154 2 C px
17 4.964921 1 C pz 168 4.674873 9 H s
148 4.519698 7 H s 110 4.109056 4 C px
Vector 45 Occ=0.000000D+00 E= 1.669245D-01
MO Center= -8.8D-01, -4.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.502268 4 C s 43 10.726564 2 C s
14 -6.504952 1 C s 45 -4.479558 2 C py
46 4.313071 2 C pz 178 4.244043 10 H s
158 3.234436 8 H s 111 -2.887782 4 C py
128 -2.305961 5 H s 138 1.846163 6 H s
Vector 46 Occ=0.000000D+00 E= 1.817842D-01
MO Center= -4.7D-01, -6.6D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.288491 1 C s 43 -13.183307 2 C s
44 10.197368 2 C px 109 -7.415327 4 C s
45 -5.465861 2 C py 15 5.141645 1 C px
80 4.118950 3 Cl s 112 3.408959 4 C pz
128 -2.983612 5 H s 111 -2.936733 4 C py
Vector 47 Occ=0.000000D+00 E= 1.960345D-01
MO Center= -6.6D-01, -7.1D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.369670 2 C s 109 -22.269781 4 C s
14 -17.178889 1 C s 110 8.480762 4 C px
46 7.114926 2 C pz 45 -6.000437 2 C py
44 -5.328481 2 C px 138 -5.155464 6 H s
111 -4.541786 4 C py 15 -4.337768 1 C px
Vector 48 Occ=0.000000D+00 E= 2.127815D-01
MO Center= 3.7D-01, -9.7D-02, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.861294 4 C s 80 -18.712309 3 Cl s
45 9.064526 2 C py 46 5.380681 2 C pz
82 4.326681 3 Cl py 43 -3.945818 2 C s
83 3.856841 3 Cl pz 168 3.814864 9 H s
14 3.456656 1 C s 64 3.361008 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.345358D-01
MO Center= 2.0D-01, -6.4D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.594935 2 C s 109 -15.848497 4 C s
44 7.292107 2 C px 111 -5.820571 4 C py
45 -5.040509 2 C py 128 -4.165190 5 H s
112 4.134881 4 C pz 80 -3.752742 3 Cl s
16 2.935180 1 C py 177 -2.637518 10 H s
Vector 50 Occ=0.000000D+00 E= 2.528231D-01
MO Center= -5.8D-01, -8.3D-02, -7.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.889487 2 C s 14 -23.180558 1 C s
109 -9.156578 4 C s 10 -7.994169 1 C s
39 7.378308 2 C s 178 -5.552544 10 H s
177 -3.842963 10 H s 148 3.413503 7 H s
105 -3.317607 4 C s 157 3.227949 8 H s
Vector 51 Occ=0.000000D+00 E= 2.570948D-01
MO Center= 1.1D-02, -9.1D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.369220 4 C s 110 -9.494153 4 C px
14 -8.224090 1 C s 46 -6.805677 2 C pz
138 6.062740 6 H s 43 -5.010657 2 C s
45 4.274138 2 C py 15 -4.216169 1 C px
137 3.792362 6 H s 16 3.512443 1 C py
Vector 52 Occ=0.000000D+00 E= 2.969846D-01
MO Center= -6.1D-01, -2.4D-01, -6.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.109599 2 C s 109 -19.294309 4 C s
80 -17.036376 3 Cl s 46 6.666571 2 C pz
14 5.098353 1 C s 157 -4.958843 8 H s
177 -4.967006 10 H s 111 -4.165703 4 C py
110 3.431797 4 C px 167 -3.392851 9 H s
Vector 53 Occ=0.000000D+00 E= 3.502437D-01
MO Center= -1.8D-01, 2.3D-01, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.930974 2 C s 109 -6.642762 4 C s
10 -6.398808 1 C s 14 -5.215481 1 C s
80 -4.340818 3 Cl s 44 -4.106975 2 C px
110 4.106799 4 C px 46 3.720617 2 C pz
105 2.565045 4 C s 128 2.430298 5 H s
Vector 54 Occ=0.000000D+00 E= 3.520291D-01
MO Center= 3.7D-01, 2.6D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.148943 2 C s 105 -6.529518 4 C s
80 -3.680204 3 Cl s 101 2.250125 4 C s
46 2.071664 2 C pz 82 2.075623 3 Cl py
167 -1.884284 9 H s 107 -1.849127 4 C py
119 1.362148 4 C dxx 64 1.259187 3 Cl s
Vector 55 Occ=0.000000D+00 E= 3.717658D-01
MO Center= 5.5D-01, 9.4D-01, 8.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.028604 2 C s 109 -7.517782 4 C s
39 -5.509698 2 C s 14 -4.449910 1 C s
64 3.471166 3 Cl s 46 -3.038523 2 C pz
178 -2.803628 10 H s 44 2.291796 2 C px
105 2.265667 4 C s 138 2.191909 6 H s
Vector 56 Occ=0.000000D+00 E= 3.941811D-01
MO Center= -2.0D-01, -3.9D-01, -6.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.824773 4 C s 43 -13.102442 2 C s
45 4.387571 2 C py 46 -3.626403 2 C pz
110 -3.374821 4 C px 10 3.206959 1 C s
157 2.781376 8 H s 158 2.422570 8 H s
178 -2.297775 10 H s 128 -2.188623 5 H s
Vector 57 Occ=0.000000D+00 E= 4.006621D-01
MO Center= -1.4D-01, -1.2D-01, -3.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.596189 2 C s 14 -8.399731 1 C s
10 7.652390 1 C s 39 -6.061734 2 C s
44 -3.957402 2 C px 80 -2.911381 3 Cl s
128 2.678371 5 H s 46 2.647787 2 C pz
15 -2.473783 1 C px 110 2.424975 4 C px
Vector 58 Occ=0.000000D+00 E= 4.055618D-01
MO Center= -5.0D-01, -2.5D-02, -7.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.549228 1 C s 109 5.033071 4 C s
128 3.541209 5 H s 138 -3.528008 6 H s
43 -3.241936 2 C s 110 3.104197 4 C px
147 -2.655393 7 H s 158 -2.615626 8 H s
45 2.358034 2 C py 17 2.344559 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.213397D-01
MO Center= -2.4D-01, 2.3D-01, 4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.682930 1 C s 109 -6.864183 4 C s
105 4.796256 4 C s 44 4.611162 2 C px
10 -3.166904 1 C s 15 1.950683 1 C px
80 -1.875435 3 Cl s 41 1.626309 2 C py
147 -1.634073 7 H s 39 -1.590696 2 C s
Vector 60 Occ=0.000000D+00 E= 4.272443D-01
MO Center= 6.0D-02, 5.3D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.738848 2 C s 14 4.429942 1 C s
105 -3.486538 4 C s 44 2.405057 2 C px
10 -2.280238 1 C s 80 -2.231415 3 Cl s
177 -1.747603 10 H s 138 -1.621419 6 H s
178 -1.539156 10 H s 78 1.443613 3 Cl py
Vector 61 Occ=0.000000D+00 E= 4.359067D-01
MO Center= 4.0D-01, 7.5D-02, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.913218 2 C s 14 -11.915846 1 C s
109 -8.696182 4 C s 80 -5.506892 3 Cl s
46 4.397620 2 C pz 44 -3.802866 2 C px
105 -3.202223 4 C s 15 -2.538324 1 C px
178 2.076432 10 H s 45 -1.913639 2 C py
Vector 62 Occ=0.000000D+00 E= 4.459077D-01
MO Center= 1.2D-01, -6.4D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.550416 2 C s 109 -7.838614 4 C s
46 4.641549 2 C pz 39 -4.556849 2 C s
80 -4.397730 3 Cl s 111 -3.513612 4 C py
45 -3.272191 2 C py 64 -3.028929 3 Cl s
127 -2.254227 5 H s 110 1.955345 4 C px
Vector 63 Occ=0.000000D+00 E= 4.532694D-01
MO Center= -3.9D-01, -2.5D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.427893 2 C s 46 -4.594457 2 C pz
39 4.561298 2 C s 14 -4.491418 1 C s
178 -4.345242 10 H s 109 4.226612 4 C s
105 -3.905969 4 C s 10 -3.876606 1 C s
177 -3.435962 10 H s 80 -3.105461 3 Cl s
Vector 64 Occ=0.000000D+00 E= 4.788040D-01
MO Center= 2.9D-01, -1.2D+00, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.435776 1 C s 46 4.257083 2 C pz
105 -4.204498 4 C s 43 3.916456 2 C s
80 -3.728418 3 Cl s 138 -3.687928 6 H s
110 3.089584 4 C px 39 -3.054496 2 C s
109 2.780120 4 C s 178 2.378728 10 H s
Vector 65 Occ=0.000000D+00 E= 4.911425D-01
MO Center= -3.8D-01, -3.4D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.161649 2 C s 10 -5.051540 1 C s
43 3.414513 2 C s 16 -3.019885 1 C py
80 -2.727645 3 Cl s 35 -2.651075 2 C s
110 2.591209 4 C px 148 2.377512 7 H s
177 -2.222591 10 H s 158 -2.008006 8 H s
Vector 66 Occ=0.000000D+00 E= 5.008502D-01
MO Center= -3.7D-01, -9.2D-01, -2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.466103 4 C s 10 7.206836 1 C s
80 -5.193328 3 Cl s 39 -4.539219 2 C s
64 3.670503 3 Cl s 127 -2.524131 5 H s
101 -2.399986 4 C s 168 2.363446 9 H s
43 2.308130 2 C s 6 -2.011753 1 C s
Vector 67 Occ=0.000000D+00 E= 5.140125D-01
MO Center= 4.3D-01, -9.4D-01, 1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.279758 2 C s 14 -10.962591 1 C s
39 -7.177692 2 C s 105 -5.282319 4 C s
10 3.319240 1 C s 44 -2.621431 2 C px
80 -2.394990 3 Cl s 101 2.028794 4 C s
15 -2.004902 1 C px 35 1.896454 2 C s
Vector 68 Occ=0.000000D+00 E= 5.223806D-01
MO Center= -9.5D-01, -6.4D-01, -8.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.840296 2 C s 10 -6.908540 1 C s
14 -3.687914 1 C s 80 -3.331030 3 Cl s
105 3.007043 4 C s 13 2.942659 1 C pz
167 2.628008 9 H s 147 2.477865 7 H s
158 2.309797 8 H s 6 2.239305 1 C s
Vector 69 Occ=0.000000D+00 E= 5.284495D-01
MO Center= -8.1D-01, 3.0D-03, -7.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.939366 1 C s 39 -4.360313 2 C s
43 -4.316221 2 C s 105 3.238591 4 C s
148 3.103621 7 H s 177 2.766494 10 H s
147 -1.998637 7 H s 178 -1.951015 10 H s
15 1.836857 1 C px 11 -1.801146 1 C px
Vector 70 Occ=0.000000D+00 E= 5.360803D-01
MO Center= 1.5D-01, -5.4D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.111859 1 C s 80 -5.154945 3 Cl s
44 4.198400 2 C px 105 3.618561 4 C s
43 3.099504 2 C s 137 -2.604414 6 H s
46 2.085379 2 C pz 15 2.035758 1 C px
109 -1.908884 4 C s 40 -1.862505 2 C px
Vector 71 Occ=0.000000D+00 E= 5.419601D-01
MO Center= -7.9D-01, -3.1D-02, -4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.541769 2 C s 109 -11.748492 4 C s
64 -5.138703 3 Cl s 14 -4.760125 1 C s
105 -3.778381 4 C s 110 3.601372 4 C px
39 3.239252 2 C s 167 -3.116575 9 H s
45 -2.893847 2 C py 147 2.678315 7 H s
Vector 72 Occ=0.000000D+00 E= 5.485759D-01
MO Center= -1.1D+00, -9.2D-01, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.235986 2 C s 14 6.010674 1 C s
39 5.596653 2 C s 80 -3.860854 3 Cl s
109 3.832329 4 C s 10 3.749665 1 C s
15 3.472614 1 C px 44 3.255908 2 C px
64 3.131622 3 Cl s 157 -3.083796 8 H s
Vector 73 Occ=0.000000D+00 E= 5.599696D-01
MO Center= -2.3D-01, -3.5D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.821365 2 C s 14 -17.090589 1 C s
39 11.896567 2 C s 109 -11.123278 4 C s
10 -6.073908 1 C s 177 -6.096219 10 H s
80 -4.411543 3 Cl s 105 -3.834194 4 C s
64 -3.629852 3 Cl s 11 -2.704928 1 C px
Vector 74 Occ=0.000000D+00 E= 5.878565D-01
MO Center= -4.6D-01, -4.0D-01, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.315363 2 C s 109 -13.879445 4 C s
10 8.158834 1 C s 64 -5.506654 3 Cl s
157 -4.464586 8 H s 14 4.209385 1 C s
45 -3.896942 2 C py 110 3.678263 4 C px
39 -3.320519 2 C s 167 -2.851075 9 H s
Vector 75 Occ=0.000000D+00 E= 5.909448D-01
MO Center= 3.9D-01, -1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.033280 1 C s 39 5.100618 2 C s
44 5.024264 2 C px 137 4.414752 6 H s
110 -4.334739 4 C px 46 -4.083337 2 C pz
109 -4.075362 4 C s 177 -4.014182 10 H s
127 -3.940313 5 H s 112 3.143694 4 C pz
Vector 76 Occ=0.000000D+00 E= 6.164908D-01
MO Center= -2.3D-01, -3.3D-01, -3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.176863 2 C s 80 -11.879511 3 Cl s
105 -8.264973 4 C s 39 7.181786 2 C s
10 6.340520 1 C s 157 -4.293748 8 H s
46 4.186556 2 C pz 107 -3.877667 4 C py
45 3.804571 2 C py 147 -3.459705 7 H s
Vector 77 Occ=0.000000D+00 E= 6.524347D-01
MO Center= 3.9D-02, -6.2D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.497296 2 C s 109 -16.751691 4 C s
39 -12.559969 2 C s 105 8.958154 4 C s
80 -5.051194 3 Cl s 14 4.379399 1 C s
111 -4.133384 4 C py 46 4.064517 2 C pz
110 3.976820 4 C px 35 3.866716 2 C s
Vector 78 Occ=0.000000D+00 E= 6.691422D-01
MO Center= -4.8D-01, -5.3D-01, -5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.906833 2 C s 39 -13.652396 2 C s
10 10.802953 1 C s 14 -10.682407 1 C s
109 -9.127836 4 C s 40 4.320637 2 C px
35 3.531025 2 C s 44 -3.395154 2 C px
11 2.947031 1 C px 105 2.587338 4 C s
Vector 79 Occ=0.000000D+00 E= 7.097244D-01
MO Center= -2.3D-01, 2.6D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.927267 2 C s 39 -12.272950 2 C s
14 -12.011968 1 C s 10 7.176471 1 C s
105 4.598852 4 C s 109 -4.246562 4 C s
35 3.357299 2 C s 11 2.584562 1 C px
15 -2.547585 1 C px 58 1.981780 2 C dzz
Vector 80 Occ=0.000000D+00 E= 7.354077D-01
MO Center= -1.6D-01, -6.0D-01, -5.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.622929 4 C s 109 -3.224145 4 C s
14 -2.871509 1 C s 39 -2.574359 2 C s
80 2.509740 3 Cl s 106 2.203788 4 C px
40 -1.892491 2 C px 64 -1.895024 3 Cl s
12 -1.805613 1 C py 136 -1.756231 6 H s
Vector 81 Occ=0.000000D+00 E= 7.533332D-01
MO Center= -2.5D-01, -2.3D-01, -8.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.786477 1 C s 10 4.425487 1 C s
80 2.653951 3 Cl s 39 -1.759655 2 C s
6 -1.663688 1 C s 64 -1.558352 3 Cl s
46 -1.424683 2 C pz 110 -1.386445 4 C px
105 -1.274138 4 C s 43 -1.199659 2 C s
Vector 82 Occ=0.000000D+00 E= 7.637923D-01
MO Center= 1.6D-01, 2.2D-01, 9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.123512 2 C s 39 -12.392721 2 C s
64 8.803456 3 Cl s 80 -6.429177 3 Cl s
10 5.575873 1 C s 14 -5.360038 1 C s
35 3.351998 2 C s 63 -3.259721 3 Cl s
58 1.983129 2 C dzz 90 -1.983627 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 8.263448D-01
MO Center= -8.6D-01, -5.3D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.707593 2 C s 80 -2.704783 3 Cl s
109 -2.077911 4 C s 44 1.644791 2 C px
40 -1.491858 2 C px 42 -1.355857 2 C pz
14 1.318797 1 C s 64 1.314905 3 Cl s
136 -1.299902 6 H s 106 1.259323 4 C px
Vector 84 Occ=0.000000D+00 E= 8.764548D-01
MO Center= 8.9D-02, -1.4D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.946424 4 C px 40 -2.100906 2 C px
136 -1.682262 6 H s 44 1.550881 2 C px
14 1.525984 1 C s 39 1.527506 2 C s
110 -1.510269 4 C px 138 1.376317 6 H s
108 -1.365625 4 C pz 128 -1.228385 5 H s
Vector 85 Occ=0.000000D+00 E= 8.941461D-01
MO Center= 1.8D-01, -9.7D-01, -8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.820299 2 C s 109 -6.849505 4 C s
10 -4.772418 1 C s 105 4.553033 4 C s
39 -3.819470 2 C s 64 3.481795 3 Cl s
42 -2.640420 2 C pz 80 -2.237155 3 Cl s
40 -1.692089 2 C px 6 1.502741 1 C s
Vector 86 Occ=0.000000D+00 E= 9.363076D-01
MO Center= -4.9D-01, -3.6D-01, -5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.618821 2 C s 42 4.479659 2 C pz
40 -3.626544 2 C px 41 -2.775316 2 C py
105 -2.669472 4 C s 176 2.390554 10 H s
10 -2.334473 1 C s 106 2.329168 4 C px
177 2.303796 10 H s 11 -2.095925 1 C px
Vector 87 Occ=0.000000D+00 E= 9.495374D-01
MO Center= -4.7D-01, -7.4D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.545412 2 C s 43 -4.878579 2 C s
105 -4.187765 4 C s 14 2.915877 1 C s
41 -2.579884 2 C py 109 2.560795 4 C s
10 -2.404192 1 C s 46 -2.363258 2 C pz
110 -2.164783 4 C px 64 2.011426 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.733905D-01
MO Center= 1.8D-01, -6.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.633820 3 Cl s 39 5.369241 2 C s
14 2.618988 1 C s 35 -2.022060 2 C s
63 1.985405 3 Cl s 177 -1.781580 10 H s
41 1.561333 2 C py 58 -1.406395 2 C dzz
78 1.266209 3 Cl py 107 1.196425 4 C py
Vector 89 Occ=0.000000D+00 E= 1.004253D+00
MO Center= -6.1D-01, -5.4D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.782564 2 C s 105 -5.028685 4 C s
39 3.482645 2 C s 109 -2.405450 4 C s
80 -1.957639 3 Cl s 12 -1.881423 1 C py
14 -1.748134 1 C s 101 1.625330 4 C s
46 1.481078 2 C pz 107 -1.270755 4 C py
Vector 90 Occ=0.000000D+00 E= 1.022366D+00
MO Center= -3.0D-01, -9.6D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.784522 1 C s 109 -2.466652 4 C s
10 -2.018559 1 C s 12 -1.879237 1 C py
41 1.783181 2 C py 40 -1.519094 2 C px
43 -1.492194 2 C s 64 1.490009 3 Cl s
146 1.497101 7 H s 126 -1.117978 5 H s
Vector 91 Occ=0.000000D+00 E= 1.083354D+00
MO Center= -9.3D-01, -4.0D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.133662 1 C pz 42 -4.086721 2 C pz
10 3.385909 1 C s 39 -3.284919 2 C s
43 -2.701082 2 C s 14 2.168263 1 C s
64 1.986966 3 Cl s 166 1.846179 9 H s
35 1.823160 2 C s 17 -1.747274 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.105746D+00
MO Center= -8.1D-01, -4.2D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.050149 2 C s 39 6.547383 2 C s
14 -5.256502 1 C s 105 -4.561470 4 C s
64 -3.190164 3 Cl s 41 -2.880276 2 C py
44 -2.726297 2 C px 10 -2.433259 1 C s
40 2.354067 2 C px 107 -1.886006 4 C py
Vector 93 Occ=0.000000D+00 E= 1.119168D+00
MO Center= -5.3D-01, -7.9D-01, -4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.563585 2 C s 109 -4.491780 4 C s
41 3.800331 2 C py 10 -3.780346 1 C s
64 -3.496810 3 Cl s 46 3.025758 2 C pz
45 -2.425507 2 C py 101 2.166700 4 C s
119 2.122140 4 C dxx 12 -2.109687 1 C py
Vector 94 Occ=0.000000D+00 E= 1.128547D+00
MO Center= -2.9D-01, -7.1D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.975738 2 C s 39 -4.791422 2 C s
14 -3.658998 1 C s 109 -3.408597 4 C s
41 2.950967 2 C py 42 -2.375054 2 C pz
12 -2.153366 1 C py 35 1.776700 2 C s
45 -1.482020 2 C py 121 -1.360309 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.156864D+00
MO Center= -5.0D-01, -5.9D-01, -6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.641780 4 C s 10 -3.934907 1 C s
101 -3.673559 4 C s 46 -2.557446 2 C pz
124 -2.487015 4 C dzz 119 -2.459194 4 C dxx
6 1.891226 1 C s 43 -1.889513 2 C s
122 -1.689681 4 C dyy 27 1.457061 1 C dyy
Vector 96 Occ=0.000000D+00 E= 1.187336D+00
MO Center= -3.7D-01, -8.0D-01, -5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.113652 2 C s 105 -10.548445 4 C s
39 9.444502 2 C s 10 -5.021186 1 C s
14 -4.897876 1 C s 107 -4.093248 4 C py
109 -3.546693 4 C s 101 2.954321 4 C s
80 -2.799079 3 Cl s 11 -2.333898 1 C px
Vector 97 Occ=0.000000D+00 E= 1.201201D+00
MO Center= -6.2D-01, -5.8D-01, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.507949 1 C s 105 -5.062901 4 C s
11 3.139533 1 C px 40 2.790322 2 C px
6 -2.700861 1 C s 29 -2.642110 1 C dzz
43 2.284546 2 C s 157 -1.835544 8 H s
27 -1.817649 1 C dyy 124 1.692141 4 C dzz
Vector 98 Occ=0.000000D+00 E= 1.232174D+00
MO Center= -1.2D-01, -6.7D-01, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.509477 2 C s 109 -4.896308 4 C s
10 -4.669892 1 C s 40 -4.198781 2 C px
11 -3.053800 1 C px 105 2.723683 4 C s
39 -2.071277 2 C s 110 2.041584 4 C px
107 2.022137 4 C py 53 1.845343 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.260240D+00
MO Center= -8.3D-01, -5.5D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.570388 4 C s 109 -5.404312 4 C s
39 -4.068946 2 C s 41 3.977311 2 C py
10 -3.889521 1 C s 107 2.617870 4 C py
106 -2.593928 4 C px 45 -2.263653 2 C py
64 -2.087450 3 Cl s 12 1.959101 1 C py
Vector 100 Occ=0.000000D+00 E= 1.262475D+00
MO Center= -5.7D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480967 2 C s 109 -3.985448 4 C s
14 -3.886182 1 C s 39 -3.556112 2 C s
35 2.605860 2 C s 58 2.455278 2 C dzz
44 -1.896995 2 C px 80 -1.851024 3 Cl s
40 1.740463 2 C px 46 1.668142 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.308963D+00
MO Center= -6.5D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.141679 2 C s 14 3.925695 1 C s
40 -2.736952 2 C px 10 -2.415957 1 C s
119 2.373724 4 C dxx 136 -2.180708 6 H s
101 2.062680 4 C s 11 1.651643 1 C px
122 1.632795 4 C dyy 42 -1.355126 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.326084D+00
MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.096649 2 C s 43 -2.710329 2 C s
109 2.431763 4 C s 40 -2.219400 2 C px
6 -1.730565 1 C s 24 -1.684181 1 C dxx
58 -1.652629 2 C dzz 10 1.465860 1 C s
64 -1.384983 3 Cl s 25 1.197270 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.357996D+00
MO Center= -6.0D-01, -5.4D-01, -5.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.097038 2 C s 39 -4.518236 2 C s
146 -3.183884 7 H s 119 2.765828 4 C dxx
101 2.709087 4 C s 41 2.601095 2 C py
14 -2.542960 1 C s 177 -2.428843 10 H s
27 2.379254 1 C dyy 42 -2.183301 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.377411D+00
MO Center= -3.1D-01, -8.5D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.161266 2 C s 39 -7.847662 2 C s
109 -4.680091 4 C s 14 -4.630145 1 C s
40 3.737285 2 C px 35 3.207156 2 C s
56 3.052841 2 C dyy 6 2.783576 1 C s
80 -2.787749 3 Cl s 29 2.669139 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.397929D+00
MO Center= -4.3D-01, -1.0D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.606944 2 C s 39 6.871125 2 C s
109 -6.680181 4 C s 177 -3.837380 10 H s
80 -2.723195 3 Cl s 14 -2.704280 1 C s
40 -2.263458 2 C px 10 -2.250312 1 C s
28 -1.907951 1 C dyz 111 -1.538280 4 C py
Vector 106 Occ=0.000000D+00 E= 1.405615D+00
MO Center= 3.4D-01, -1.3D+00, -4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.136579 2 C s 10 -4.603644 1 C s
43 -4.121350 2 C s 109 3.836180 4 C s
137 -2.923408 6 H s 106 2.352215 4 C px
35 -2.257121 2 C s 146 -2.010605 7 H s
56 -1.945532 2 C dyy 136 -1.936191 6 H s
Vector 107 Occ=0.000000D+00 E= 1.420571D+00
MO Center= -8.3D-01, -8.4D-01, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.632045 4 C s 105 5.156227 4 C s
43 4.623423 2 C s 166 -3.104262 9 H s
156 2.747087 8 H s 28 2.641088 1 C dyz
13 -2.627706 1 C pz 122 -2.638852 4 C dyy
101 -2.452738 4 C s 42 -2.306886 2 C pz
Vector 108 Occ=0.000000D+00 E= 1.433928D+00
MO Center= -5.0D-02, -1.1D+00, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.715446 2 C s 10 -7.406479 1 C s
109 -3.704410 4 C s 6 3.351155 1 C s
29 3.226272 1 C dzz 80 -3.090615 3 Cl s
105 2.718770 4 C s 24 2.421324 1 C dxx
27 2.396638 1 C dyy 166 -2.289641 9 H s
Vector 109 Occ=0.000000D+00 E= 1.451467D+00
MO Center= -5.8D-01, -8.0D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.847869 1 C s 6 -5.544846 1 C s
39 -5.406848 2 C s 43 4.950271 2 C s
105 4.937714 4 C s 29 -4.609077 1 C dzz
24 -3.399427 1 C dxx 27 -3.376630 1 C dyy
156 3.201250 8 H s 35 3.002375 2 C s
Vector 110 Occ=0.000000D+00 E= 1.496535D+00
MO Center= -5.2D-01, -5.2D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.596589 2 C s 105 -8.890328 4 C s
109 8.054798 4 C s 43 -6.907768 2 C s
10 -5.772356 1 C s 14 -3.879500 1 C s
157 3.114159 8 H s 53 -2.768954 2 C dxx
110 -2.664663 4 C px 35 -2.607338 2 C s
Vector 111 Occ=0.000000D+00 E= 1.513701D+00
MO Center= -4.6D-01, -5.2D-01, -5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.702321 2 C s 10 -7.395244 1 C s
43 -5.824167 2 C s 56 -3.313576 2 C dyy
35 -2.992672 2 C s 58 -2.783445 2 C dzz
26 -2.756644 1 C dxz 53 -2.163694 2 C dxx
105 2.051091 4 C s 109 2.045638 4 C s
Vector 112 Occ=0.000000D+00 E= 1.535089D+00
MO Center= -1.0D+00, -3.1D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.909551 2 C s 105 -8.522811 4 C s
43 6.345143 2 C s 10 4.726295 1 C s
80 -3.168367 3 Cl s 157 -2.939899 8 H s
54 -2.648614 2 C dxy 177 -2.572058 10 H s
14 2.376172 1 C s 11 -2.286214 1 C px
Vector 113 Occ=0.000000D+00 E= 1.550652D+00
MO Center= -8.4D-01, -3.5D-01, -5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.557390 2 C s 43 -12.691199 2 C s
14 10.433178 1 C s 10 -6.256139 1 C s
35 -5.873879 2 C s 176 4.665751 10 H s
6 4.639932 1 C s 58 -4.623966 2 C dzz
56 -3.592192 2 C dyy 53 -3.346911 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.647683D+00
MO Center= -1.7D-01, -7.3D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.854875 2 C s 109 -5.317025 4 C s
136 5.263485 6 H s 64 -5.166032 3 Cl s
119 -4.594530 4 C dxx 176 -3.974524 10 H s
101 -3.339853 4 C s 57 -3.252651 2 C dyz
10 -2.853929 1 C s 27 2.573385 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.689962D+00
MO Center= -5.0D-02, -3.9D-01, -3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.498008 1 C s 64 4.813314 3 Cl s
80 -4.425427 3 Cl s 126 -4.397529 5 H s
6 3.524906 1 C s 54 3.530530 2 C dxy
123 -3.376227 4 C dyz 53 -3.073514 2 C dxx
101 3.061137 4 C s 120 2.550014 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.747844D+00
MO Center= 3.5D-01, 4.1D-01, 3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.360612 3 Cl s 39 -6.727041 2 C s
80 -5.129131 3 Cl s 90 -4.339885 3 Cl dxx
93 -4.345835 3 Cl dyy 95 -4.360662 3 Cl dzz
35 3.424699 2 C s 53 3.267322 2 C dxx
58 2.725949 2 C dzz 56 2.485101 2 C dyy
Vector 117 Occ=0.000000D+00 E= 2.228231D+00
MO Center= 4.7D-01, 9.0D-01, 6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.284674 4 C s 43 -1.836663 2 C s
75 1.434681 3 Cl py 14 -1.392955 1 C s
74 -1.393088 3 Cl px 72 -1.273481 3 Cl py
71 1.245901 3 Cl px 78 -0.934630 3 Cl py
77 0.853500 3 Cl px 76 -0.762837 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.242325D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.520550 2 C s 39 -2.616371 2 C s
76 1.497552 3 Cl pz 74 -1.445799 3 Cl px
14 -1.415803 1 C s 73 -1.337835 3 Cl pz
71 1.275884 3 Cl px 80 -1.190558 3 Cl s
10 1.000956 1 C s 109 -0.997419 4 C s
Vector 119 Occ=0.000000D+00 E= 2.315130D+00
MO Center= 4.9D-01, 8.8D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.745483 2 C s 39 3.332019 2 C s
105 -2.188357 4 C s 14 -2.158674 1 C s
10 -2.024691 1 C s 109 -1.772574 4 C s
85 1.202126 3 Cl dxy 6 0.853463 1 C s
91 -0.775096 3 Cl dxy 46 0.769383 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.335287D+00
MO Center= 5.3D-01, 9.6D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.170729 4 C s 43 -2.071321 2 C s
10 -1.932420 1 C s 109 1.679080 4 C s
14 -1.371285 1 C s 40 -1.066169 2 C px
80 1.041308 3 Cl s 107 0.974239 4 C py
46 -0.917427 2 C pz 86 0.871407 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.351557D+00
MO Center= 4.5D-01, 7.3D-01, 5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.835386 3 Cl s 75 1.567012 3 Cl py
42 1.516993 2 C pz 109 -1.406520 4 C s
76 1.311093 3 Cl pz 72 -1.162568 3 Cl py
39 1.133325 2 C s 45 -1.099606 2 C py
73 -0.960533 3 Cl pz 46 -0.846401 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.413808D+00
MO Center= 2.4D-01, 6.3D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.728856 2 C s 40 -1.491661 2 C px
101 1.210924 4 C s 126 -1.100955 5 H s
86 1.089303 3 Cl dxz 10 -1.083090 1 C s
136 -1.046076 6 H s 43 0.991303 2 C s
156 0.995329 8 H s 109 -0.981412 4 C s
Vector 123 Occ=0.000000D+00 E= 2.449824D+00
MO Center= 4.1D-01, 7.5D-01, 4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.883869 1 C s 39 2.875721 2 C s
43 -2.796140 2 C s 109 1.369282 4 C s
41 -1.253826 2 C py 46 1.194006 2 C pz
105 -1.084093 4 C s 42 1.029271 2 C pz
177 1.031642 10 H s 178 0.925965 10 H s
Vector 124 Occ=0.000000D+00 E= 2.576887D+00
MO Center= -5.6D-01, 7.9D-02, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.221281 2 C s 109 -3.630130 4 C s
64 -3.455167 3 Cl s 146 -2.131516 7 H s
176 1.987997 10 H s 42 1.967677 2 C pz
156 1.976383 8 H s 14 -1.935470 1 C s
13 -1.534069 1 C pz 148 1.125764 7 H s
Vector 125 Occ=0.000000D+00 E= 2.589395D+00
MO Center= -1.1D-01, 3.3D-01, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.604070 3 Cl s 39 -4.210308 2 C s
146 -1.916734 7 H s 63 -1.516426 3 Cl s
90 -1.486538 3 Cl dxx 136 -1.366910 6 H s
156 1.355978 8 H s 43 -1.333772 2 C s
41 -1.320109 2 C py 94 1.318486 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.664570D+00
MO Center= -2.9D-01, -1.0D+00, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.143197 9 H s 109 -2.595245 4 C s
14 2.564944 1 C s 136 -2.434093 6 H s
64 -2.192133 3 Cl s 44 1.366072 2 C px
45 -1.175429 2 C py 13 1.142536 1 C pz
165 -1.033022 9 H s 41 1.013821 2 C py
Vector 127 Occ=0.000000D+00 E= 2.680176D+00
MO Center= 2.5D-01, -1.2D+00, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.481293 4 C s 126 2.976476 5 H s
64 2.448741 3 Cl s 136 1.691452 6 H s
80 -1.390206 3 Cl s 101 -1.205738 4 C s
166 -1.172886 9 H s 128 -1.113306 5 H s
108 -1.030770 4 C pz 45 1.006929 2 C py
Vector 128 Occ=0.000000D+00 E= 2.711086D+00
MO Center= -2.3D-01, -9.1D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.414234 1 C s 126 1.954139 5 H s
146 -1.334192 7 H s 39 -1.263769 2 C s
101 -1.260975 4 C s 14 -1.212168 1 C s
156 -1.090830 8 H s 104 -1.080018 4 C pz
176 -1.085243 10 H s 136 1.007337 6 H s
Vector 129 Occ=0.000000D+00 E= 2.777008D+00
MO Center= 7.8D-02, -8.1D-01, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.617409 2 C s 136 2.712869 6 H s
146 -2.516867 7 H s 126 -2.390597 5 H s
176 2.180574 10 H s 14 -2.107890 1 C s
106 -2.036585 4 C px 12 1.752647 1 C py
110 1.700625 4 C px 109 -1.558846 4 C s
Vector 130 Occ=0.000000D+00 E= 2.846590D+00
MO Center= -2.6D-01, -2.8D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.164550 1 C s 176 4.086598 10 H s
43 -3.329256 2 C s 42 2.065192 2 C pz
146 1.855586 7 H s 40 -1.732708 2 C px
166 1.722798 9 H s 44 1.641863 2 C px
46 -1.469975 2 C pz 109 1.473537 4 C s
Vector 131 Occ=0.000000D+00 E= 2.866002D+00
MO Center= -3.1D-01, -7.4D-01, -4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.457928 2 C s 14 4.350985 1 C s
136 3.273700 6 H s 176 -2.936176 10 H s
156 2.885306 8 H s 101 -2.487449 4 C s
166 2.492042 9 H s 126 2.055659 5 H s
35 1.766029 2 C s 53 1.667268 2 C dxx
Vector 132 Occ=0.000000D+00 E= 2.941049D+00
MO Center= -4.9D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.795863 8 H s 10 -2.443352 1 C s
126 -2.045411 5 H s 43 -1.687387 2 C s
166 1.686607 9 H s 105 1.393998 4 C s
14 1.366585 1 C s 123 -1.048052 4 C dyz
6 -0.984687 1 C s 164 -0.896250 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.025861D+00
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.738256 7 H s 43 -2.462715 2 C s
109 1.971738 4 C s 136 1.910180 6 H s
105 -1.427460 4 C s 12 -1.320906 1 C py
10 -1.022940 1 C s 126 0.940093 5 H s
25 0.801018 1 C dxy 14 0.753783 1 C s
Vector 134 Occ=0.000000D+00 E= 3.087538D+00
MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.433916 2 C s 166 -2.045189 9 H s
28 1.310187 1 C dyz 156 1.238168 8 H s
13 -1.198151 1 C pz 176 1.176751 10 H s
26 1.003181 1 C dxz 42 0.956669 2 C pz
80 -0.875170 3 Cl s 22 -0.839226 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.141062D+00
MO Center= -7.2D-01, -5.4D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.661685 2 C s 109 -1.401535 4 C s
14 -1.192113 1 C s 39 -1.153464 2 C s
156 1.100957 8 H s 146 -0.976383 7 H s
26 0.850634 1 C dxz 41 0.822107 2 C py
20 -0.746459 1 C dxz 27 0.676331 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.186915D+00
MO Center= 1.9D-01, -1.3D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.445105 2 C s 105 -2.230442 4 C s
126 2.188621 5 H s 123 1.486711 4 C dyz
156 1.269466 8 H s 6 -1.100599 1 C s
166 1.088580 9 H s 117 -1.063899 4 C dyz
121 1.061805 4 C dxz 146 0.985113 7 H s
Vector 137 Occ=0.000000D+00 E= 3.218550D+00
MO Center= 2.9D-01, -1.0D+00, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.136901 1 C s 39 -3.115131 2 C s
35 1.950606 2 C s 176 -1.794811 10 H s
42 -1.719682 2 C pz 53 1.658709 2 C dxx
64 1.250720 3 Cl s 43 1.225271 2 C s
123 1.158833 4 C dyz 38 -1.126418 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.231631D+00
MO Center= 1.0D-01, -7.2D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.650764 2 C s 109 -2.357509 4 C s
10 -1.888893 1 C s 39 -1.809665 2 C s
40 -1.743347 2 C px 156 1.611399 8 H s
35 1.562008 2 C s 120 1.503249 4 C dxy
146 1.484496 7 H s 41 -1.461067 2 C py
Vector 139 Occ=0.000000D+00 E= 3.301755D+00
MO Center= 4.1D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.981369 4 C s 10 -3.509989 1 C s
109 -1.599474 4 C s 137 1.250567 6 H s
11 -1.202449 1 C px 41 1.152452 2 C py
39 -1.131552 2 C s 107 1.137203 4 C py
106 -1.078252 4 C px 42 -1.061595 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.319920D+00
MO Center= -6.5D-01, -5.7D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.607739 1 C s 39 -3.210500 2 C s
126 -2.680505 5 H s 11 2.557476 1 C px
43 -2.371732 2 C s 40 2.254258 2 C px
6 -1.916945 1 C s 101 1.868202 4 C s
109 1.843417 4 C s 27 -1.682329 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.356922D+00
MO Center= 2.5D-01, -1.0D+00, -2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.170115 8 H s 39 1.135854 2 C s
35 -0.950432 2 C s 13 0.856777 1 C pz
6 0.829649 1 C s 117 -0.782345 4 C dyz
56 -0.774803 2 C dyy 104 -0.762910 4 C pz
109 0.761278 4 C s 53 -0.753989 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.404281D+00
MO Center= -6.4D-01, -5.9D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.892558 2 C s 109 -2.597147 4 C s
176 -2.183594 10 H s 42 -2.044617 2 C pz
10 -1.883991 1 C s 136 -1.847758 6 H s
41 1.687057 2 C py 11 -1.640161 1 C px
35 1.490294 2 C s 53 1.431199 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.411769D+00
MO Center= -2.0D-01, -6.7D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.241475 2 C s 10 -2.522331 1 C s
40 -2.433092 2 C px 105 -2.230015 4 C s
11 -1.969989 1 C px 101 1.683580 4 C s
126 -1.623254 5 H s 14 1.416468 1 C s
24 -1.397406 1 C dxx 53 1.247275 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.433773D+00
MO Center= -8.9D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.702425 2 C s 10 2.560826 1 C s
156 2.484121 8 H s 9 -2.181045 1 C pz
39 -2.076125 2 C s 11 1.792188 1 C px
40 1.678192 2 C px 57 1.676074 2 C dyz
13 -1.473150 1 C pz 166 -1.382042 9 H s
Vector 145 Occ=0.000000D+00 E= 3.454858D+00
MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.113498 2 C py 109 -1.918269 4 C s
12 -1.546866 1 C py 26 -1.483874 1 C dxz
105 1.383030 4 C s 25 -1.352725 1 C dxy
43 1.323130 2 C s 146 1.127449 7 H s
136 -1.095210 6 H s 45 -1.066641 2 C py
Vector 146 Occ=0.000000D+00 E= 3.476885D+00
MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.232069 2 C s 109 3.599990 4 C s
43 -3.306256 2 C s 105 -2.968377 4 C s
176 2.844955 10 H s 42 2.439907 2 C pz
41 -2.163752 2 C py 58 -1.797832 2 C dzz
106 1.651426 4 C px 38 1.611269 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.542415D+00
MO Center= -3.0D-01, -4.5D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.411067 2 C dxy 105 2.048303 4 C s
25 1.959467 1 C dxy 39 -1.878483 2 C s
146 1.822679 7 H s 107 1.726655 4 C py
55 -1.528378 2 C dxz 8 -1.240294 1 C py
156 -1.231126 8 H s 122 1.141793 4 C dyy
Vector 148 Occ=0.000000D+00 E= 3.553190D+00
MO Center= -3.1D-01, -3.7D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.830248 2 C s 14 -2.870563 1 C s
156 -2.847855 8 H s 176 -2.764359 10 H s
6 2.750294 1 C s 40 2.377594 2 C px
105 -2.103758 4 C s 166 -2.092901 9 H s
29 2.075740 1 C dzz 56 1.968822 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.570385D+00
MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.171147 2 C s 166 2.706395 9 H s
28 -2.431740 1 C dyz 57 2.443338 2 C dyz
176 2.366807 10 H s 39 2.343560 2 C s
9 2.275264 1 C pz 105 -2.278521 4 C s
13 2.098398 1 C pz 156 -1.943657 8 H s
Vector 150 Occ=0.000000D+00 E= 3.587902D+00
MO Center= -6.3D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.877483 7 H s 166 -2.554308 9 H s
8 -2.354922 1 C py 55 2.109541 2 C dxz
28 1.863785 1 C dyz 12 -1.699518 1 C py
126 -1.658168 5 H s 25 1.392279 1 C dxy
26 1.196384 1 C dxz 49 -1.117024 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.615721D+00
MO Center= -3.3D-01, -6.7D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.897182 2 C s 14 -3.432131 1 C s
136 -2.710693 6 H s 109 -2.652374 4 C s
101 2.579457 4 C s 119 2.328584 4 C dxx
176 -2.233566 10 H s 58 1.913804 2 C dzz
54 1.809165 2 C dxy 126 -1.785753 5 H s
Vector 152 Occ=0.000000D+00 E= 3.692068D+00
MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.249163 2 C dxy 120 2.127277 4 C dxy
136 2.010667 6 H s 102 -1.940760 4 C px
146 -1.860809 7 H s 123 -1.824671 4 C dyz
126 -1.724326 5 H s 119 -1.465396 4 C dxx
122 1.103041 4 C dyy 176 -1.095834 10 H s
Vector 153 Occ=0.000000D+00 E= 3.744311D+00
MO Center= -1.3D+00, -6.6D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.766218 2 C s 136 1.577367 6 H s
102 -1.404588 4 C px 120 1.186826 4 C dxy
109 1.173640 4 C s 123 -1.088489 4 C dyz
119 -0.987088 4 C dxx 146 -0.870441 7 H s
126 -0.795278 5 H s 105 -0.786427 4 C s
Vector 154 Occ=0.000000D+00 E= 3.855661D+00
MO Center= -5.3D-01, -1.0D+00, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.731722 2 C s 39 0.899369 2 C s
25 -0.815352 1 C dxy 176 -0.772469 10 H s
136 0.685814 6 H s 109 -0.648809 4 C s
102 -0.590496 4 C px 119 -0.592028 4 C dxx
129 0.563660 5 H px 132 -0.533530 5 H px
Vector 155 Occ=0.000000D+00 E= 3.880633D+00
MO Center= -3.1D-01, -8.8D-01, -5.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.899041 1 C s 109 -1.448360 4 C s
105 1.212996 4 C s 11 -1.176212 1 C px
57 1.060771 2 C dyz 157 -1.064181 8 H s
136 -0.937009 6 H s 40 -0.905297 2 C px
15 0.892628 1 C px 39 -0.891034 2 C s
Vector 156 Occ=0.000000D+00 E= 3.894026D+00
MO Center= 1.9D-01, -1.5D+00, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.981192 2 C s 80 -1.171812 3 Cl s
46 1.108513 2 C pz 109 -1.083038 4 C s
39 -0.966356 2 C s 44 -0.900765 2 C px
110 0.835276 4 C px 121 -0.809560 4 C dxz
11 -0.738787 1 C px 14 -0.709665 1 C s
Vector 157 Occ=0.000000D+00 E= 3.897782D+00
MO Center= 9.1D-01, -1.8D+00, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.977678 2 C s 39 1.641160 2 C s
10 -1.029826 1 C s 109 -0.930954 4 C s
141 0.906510 6 H pz 80 -0.856259 3 Cl s
64 -0.821897 3 Cl s 144 -0.800086 6 H pz
108 0.719119 4 C pz 127 -0.637753 5 H s
Vector 158 Occ=0.000000D+00 E= 3.946554D+00
MO Center= -1.1D+00, -3.1D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.062010 6 H s 42 1.007444 2 C pz
109 -0.982597 4 C s 46 0.897370 2 C pz
64 -0.863830 3 Cl s 39 0.846784 2 C s
43 0.838516 2 C s 176 0.827749 10 H s
177 0.818528 10 H s 119 -0.806470 4 C dxx
Vector 159 Occ=0.000000D+00 E= 3.967060D+00
MO Center= -9.0D-01, -5.3D-01, -5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.149801 1 C s 43 -1.879319 2 C s
11 -1.094542 1 C px 39 -1.058708 2 C s
126 -1.038615 5 H s 64 0.958356 3 Cl s
6 0.915013 1 C s 44 0.918495 2 C px
55 0.887784 2 C dxz 146 -0.886490 7 H s
Vector 160 Occ=0.000000D+00 E= 4.011736D+00
MO Center= -3.6D-01, 8.5D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.873126 2 C s 41 1.271013 2 C py
40 1.221795 2 C px 14 -1.181245 1 C s
166 0.823569 9 H s 10 0.704815 1 C s
64 -0.679609 3 Cl s 119 0.653568 4 C dxx
120 -0.639008 4 C dxy 180 0.635708 10 H py
Vector 161 Occ=0.000000D+00 E= 4.021314D+00
MO Center= -6.0D-01, -7.5D-01, -6.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.403891 2 C s 105 -1.612571 4 C s
43 -1.574223 2 C s 14 1.235360 1 C s
107 -0.964040 4 C py 13 0.900246 1 C pz
101 0.812506 4 C s 35 -0.796610 2 C s
109 0.777852 4 C s 151 0.668538 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.051073D+00
MO Center= -1.2D+00, -4.6D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.707185 4 C s 39 -1.449187 2 C s
12 1.053627 1 C py 42 -0.894080 2 C pz
28 0.809397 1 C dyz 107 0.803430 4 C py
163 -0.743236 8 H py 160 0.735257 8 H py
54 -0.727652 2 C dxy 106 -0.729078 4 C px
Vector 163 Occ=0.000000D+00 E= 4.061125D+00
MO Center= -3.2D-01, -7.3D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.296321 4 C s 41 1.870575 2 C py
10 -1.501608 1 C s 40 -1.187593 2 C px
43 -1.040017 2 C s 39 -0.944205 2 C s
107 0.915088 4 C py 182 0.869989 10 H px
179 -0.798634 10 H px 42 -0.774984 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.095268D+00
MO Center= -4.6D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.155152 2 C s 105 -2.503862 4 C s
10 -1.579882 1 C s 107 -1.513719 4 C py
106 1.103601 4 C px 12 1.074488 1 C py
35 -0.943662 2 C s 41 -0.898453 2 C py
101 0.748267 4 C s 40 -0.706757 2 C px
Vector 165 Occ=0.000000D+00 E= 4.181595D+00
MO Center= -4.8D-01, -7.7D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.053698 2 C s 105 -2.838861 4 C s
126 1.547340 5 H s 10 -1.451688 1 C s
121 1.455976 4 C dxz 11 -1.403786 1 C px
136 1.358733 6 H s 103 1.202229 4 C py
55 -1.010545 2 C dxz 57 -0.964460 2 C dyz
Vector 166 Occ=0.000000D+00 E= 4.209425D+00
MO Center= -1.1D+00, -5.1D-01, -5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.291257 2 C s 64 -2.484764 3 Cl s
109 -2.238162 4 C s 136 1.882863 6 H s
10 1.741007 1 C s 39 1.710769 2 C s
14 1.430660 1 C s 119 -1.383886 4 C dxx
105 -1.219466 4 C s 146 -1.125095 7 H s
Vector 167 Occ=0.000000D+00 E= 4.487162D+00
MO Center= 4.6D-01, 6.9D-01, 5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.653311 3 Cl s 63 6.355715 3 Cl s
43 -4.508794 2 C s 90 -4.120669 3 Cl dxx
93 -4.051279 3 Cl dyy 95 -4.035787 3 Cl dzz
109 3.989571 4 C s 62 -3.522836 3 Cl s
89 -3.011695 3 Cl dzz 84 -2.996268 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.494053D+00
MO Center= -3.9D-01, -5.7D-01, -4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.063545 2 C s 64 3.685503 3 Cl s
80 -3.408692 3 Cl s 14 2.751068 1 C s
63 2.146920 3 Cl s 93 -1.452644 3 Cl dyy
95 -1.431006 3 Cl dzz 90 -1.403244 3 Cl dxx
62 -1.208586 3 Cl s 177 -1.206389 10 H s
Vector 169 Occ=0.000000D+00 E= 4.754064D+00
MO Center= -1.5D-01, -8.7D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.235087 2 C s 36 -1.494988 2 C px
7 -1.250576 1 C px 80 -1.173932 3 Cl s
64 1.131168 3 Cl s 40 -1.064071 2 C px
103 1.000437 4 C py 6 -0.936291 1 C s
14 -0.901213 1 C s 24 -0.899739 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.893739D+00
MO Center= 2.5D-01, -1.3D+00, -2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.718914 2 C s 14 -1.658283 1 C s
109 -1.240192 4 C s 103 -1.033957 4 C py
127 0.974878 5 H s 37 -0.876695 2 C py
114 0.837877 4 C dxy 80 -0.822935 3 Cl s
104 0.791727 4 C pz 56 0.749514 2 C dyy
Vector 171 Occ=0.000000D+00 E= 4.924983D+00
MO Center= 5.1D-01, -9.2D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.233192 2 C s 14 -1.151581 1 C s
110 -1.063431 4 C px 177 -1.063702 10 H s
137 1.034230 6 H s 102 1.003467 4 C px
46 -0.983472 2 C pz 37 -0.881582 2 C py
178 -0.882362 10 H s 56 0.833317 2 C dyy
Vector 172 Occ=0.000000D+00 E= 4.974597D+00
MO Center= -1.6D+00, -5.2D-01, -8.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.433158 4 C s 166 -1.148306 9 H s
22 1.127384 1 C dyz 9 -1.097961 1 C pz
64 1.079676 3 Cl s 126 0.972641 5 H s
8 -0.938154 1 C py 55 -0.838103 2 C dxz
176 -0.793991 10 H s 167 0.724694 9 H s
Vector 173 Occ=0.000000D+00 E= 4.993959D+00
MO Center= -1.5D+00, -1.4D-01, -4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531559 2 C s 109 -2.121088 4 C s
8 1.150186 1 C py 54 1.071621 2 C dxy
146 -1.071797 7 H s 9 -0.956059 1 C pz
150 0.817488 7 H py 55 -0.796168 2 C dxz
39 -0.787522 2 C s 156 0.753268 8 H s
Vector 174 Occ=0.000000D+00 E= 8.598491D+00
MO Center= 3.9D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.767087 2 C s 101 5.781674 4 C s
105 4.141153 4 C s 43 -3.876226 2 C s
35 3.311459 2 C s 113 -2.589443 4 C dxx
116 -2.598648 4 C dyy 118 -2.588650 4 C dzz
14 1.956135 1 C s 50 -1.920718 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.697157D+00
MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.192030 1 C s 6 6.086572 1 C s
39 3.482142 2 C s 18 -2.925659 1 C dxx
21 -2.917974 1 C dyy 23 -2.923053 1 C dzz
43 -2.425046 2 C s 27 -2.335730 1 C dyy
24 -2.279621 1 C dxx 29 -2.249541 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.739678D+00
MO Center= -8.2D-02, -6.9D-01, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.381723 2 C s 105 -4.902512 4 C s
10 -4.199279 1 C s 35 4.068932 2 C s
101 -3.381077 4 C s 52 -2.302826 2 C dzz
6 -2.275390 1 C s 50 -2.275558 2 C dyy
47 -2.251134 2 C dxx 58 -2.257926 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.416647D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.062511 3 Cl s 63 4.920521 3 Cl s
61 -3.140522 3 Cl s 84 -2.625469 3 Cl dxx
87 -2.628039 3 Cl dyy 89 -2.627700 3 Cl dzz
90 -2.041492 3 Cl dxx 93 -2.027991 3 Cl dyy
95 -2.029259 3 Cl dzz 109 1.532808 4 C s
Vector 178 Occ=0.000000D+00 E= 2.580810D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.625122 3 Cl pz 67 2.603763 3 Cl pz
69 -2.241062 3 Cl py 66 -2.222698 3 Cl py
73 -1.871071 3 Cl pz 43 1.704276 2 C s
72 1.595411 3 Cl py 109 -1.082306 4 C s
76 1.017789 3 Cl pz 75 -0.868993 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.582936D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235143 3 Cl px 65 3.209287 3 Cl px
71 -2.307311 3 Cl px 74 1.259337 3 Cl px
69 -1.034979 3 Cl py 66 -1.026815 3 Cl py
72 0.739486 3 Cl py 70 -0.651058 3 Cl pz
67 -0.645950 3 Cl pz 77 -0.600220 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.681034D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488874 3 Cl py 69 2.485984 3 Cl py
67 2.214458 3 Cl pz 70 2.211728 3 Cl pz
39 1.965121 2 C s 72 -1.919579 3 Cl py
73 -1.709999 3 Cl pz 43 -1.369792 2 C s
75 1.349175 3 Cl py 65 1.240437 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.444641D+01
MO Center= 4.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.040684 4 C s 101 5.618551 4 C s
39 5.305854 2 C s 97 -3.989548 4 C s
43 -3.849369 2 C s 116 -2.437888 4 C dyy
118 -2.429935 4 C dzz 113 -2.406422 4 C dxx
14 2.376680 1 C s 96 2.257489 4 C s
Vector 182 Occ=0.000000D+00 E= 3.483192D+01
MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.635794 1 C s 6 5.470516 1 C s
2 -4.168186 1 C s 39 3.401994 2 C s
105 -3.152027 4 C s 24 -2.587111 1 C dxx
18 -2.559880 1 C dxx 21 -2.533890 1 C dyy
23 -2.544887 1 C dzz 27 -2.526617 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524161D+01
MO Center= -1.4D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.483913 2 C s 10 -5.221987 1 C s
105 -4.869548 4 C s 35 4.089918 2 C s
43 -4.005065 2 C s 31 -3.922218 2 C s
58 -3.045466 2 C dzz 53 -2.921775 2 C dxx
56 -2.907342 2 C dyy 109 2.894753 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202629D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979277 3 Cl s 61 -1.767047 3 Cl s
59 -1.555155 3 Cl s 64 1.134129 3 Cl s
63 1.098635 3 Cl s 62 0.780894 3 Cl s
84 -0.620468 3 Cl dxx 87 -0.620994 3 Cl dyy
89 -0.620871 3 Cl dzz 90 -0.452844 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.006835D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653562 3 Cl s 59 0.411833 3 Cl s
Vector 2 Occ=1.000000D+00 E=-9.957373D+00
MO Center= -2.1D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565859 2 C s 31 0.451133 2 C s
39 0.093477 2 C s 43 -0.037574 2 C s
35 0.026556 2 C s 53 -0.026308 2 C dxx
56 -0.025721 2 C dyy 58 -0.025292 2 C dzz
Vector 3 Occ=1.000000D+00 E=-9.901789D+00
MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.565965 4 C s 97 0.451531 4 C s
105 0.061258 4 C s 101 0.035503 4 C s
Vector 4 Occ=1.000000D+00 E=-9.889590D+00
MO Center= -1.5D+00, -2.8D-01, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565766 1 C s 2 0.451067 1 C s
10 0.070559 1 C s 6 0.035372 1 C s
Vector 5 Occ=1.000000D+00 E=-9.176483D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612596 3 Cl s 61 0.499410 3 Cl s
60 -0.326700 3 Cl s 59 -0.121737 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.001283D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.831634 3 Cl py 67 0.831565 3 Cl pz
65 0.366493 3 Cl px 69 0.224366 3 Cl py
70 0.224342 3 Cl pz 68 0.098874 3 Cl px
72 0.036841 3 Cl py 73 0.036848 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-6.992541D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.841945 3 Cl py 65 -0.735378 3 Cl px
67 -0.517895 3 Cl pz 69 0.227080 3 Cl py
68 -0.198336 3 Cl px 70 -0.139678 3 Cl pz
72 0.037086 3 Cl py 71 -0.032385 3 Cl px
Vector 8 Occ=1.000000D+00 E=-6.992339D+00
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.918006 3 Cl px 67 -0.746957 3 Cl pz
66 0.342345 3 Cl py 68 0.247590 3 Cl px
70 -0.201457 3 Cl pz 69 0.092333 3 Cl py
71 0.040414 3 Cl px 73 -0.032893 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.792451D-01
MO Center= 1.5D-01, 2.5D-01, 4.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.488974 3 Cl s 35 0.311424 2 C s
62 -0.274076 3 Cl s 64 0.190343 3 Cl s
61 -0.152823 3 Cl s 6 0.143119 1 C s
101 0.128340 4 C s 31 -0.103736 2 C s
80 0.078899 3 Cl s 60 0.074621 3 Cl s
Vector 10 Occ=1.000000D+00 E=-6.903484D-01
MO Center= -1.4D-01, 1.1D-01, -2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.501574 3 Cl s 62 -0.278909 3 Cl s
6 -0.250678 1 C s 64 0.222432 3 Cl s
35 -0.215878 2 C s 61 -0.154454 3 Cl s
101 -0.154944 4 C s 43 0.104540 2 C s
2 0.090801 1 C s 39 -0.084746 2 C s
Vector 11 Occ=1.000000D+00 E=-6.192952D-01
MO Center= -4.3D-01, -7.6D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.318822 4 C s 6 0.312900 1 C s
105 -0.135068 4 C s 10 0.123158 1 C s
97 0.115238 4 C s 2 -0.112563 1 C s
36 -0.105709 2 C px 35 -0.103341 2 C s
63 0.087097 3 Cl s 146 0.081061 7 H s
Vector 12 Occ=1.000000D+00 E=-5.195887D-01
MO Center= 1.2D-02, -7.0D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.308701 2 C s 101 -0.238403 4 C s
6 -0.138586 1 C s 63 -0.131274 3 Cl s
176 0.126219 10 H s 126 -0.120620 5 H s
64 -0.110577 3 Cl s 105 -0.107189 4 C s
175 0.104127 10 H s 31 -0.095645 2 C s
Vector 13 Occ=1.000000D+00 E=-4.308769D-01
MO Center= -4.6D-02, -6.5D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.171814 6 H s 38 0.161505 2 C pz
102 -0.155956 4 C px 98 -0.117086 4 C px
176 -0.116588 10 H s 9 0.111403 1 C pz
34 0.109343 2 C pz 135 -0.109091 6 H s
42 0.104480 2 C pz 146 -0.101723 7 H s
Vector 14 Occ=1.000000D+00 E=-4.035559D-01
MO Center= -5.4D-01, -1.5D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169415 1 C py 37 0.169083 2 C py
76 -0.155518 3 Cl pz 166 -0.148665 9 H s
64 -0.141113 3 Cl s 75 -0.137586 3 Cl py
74 -0.122669 3 Cl px 4 0.119914 1 C py
146 0.108000 7 H s 9 0.107035 1 C pz
Vector 15 Occ=1.000000D+00 E=-3.869432D-01
MO Center= -3.5D-01, -8.1D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.181107 2 C px 126 -0.179035 5 H s
103 0.164869 4 C py 7 -0.158096 1 C px
156 0.141953 8 H s 75 -0.124313 3 Cl py
32 0.119532 2 C px 99 0.119245 4 C py
125 -0.116911 5 H s 3 -0.108452 1 C px
Vector 16 Occ=1.000000D+00 E=-3.410012D-01
MO Center= -2.3D-01, -5.6D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.170789 3 Cl py 76 0.159020 3 Cl pz
136 0.147817 6 H s 36 -0.145038 2 C px
7 0.141331 1 C px 9 0.141465 1 C pz
102 0.127739 4 C px 166 -0.126182 9 H s
126 -0.124976 5 H s 66 -0.109275 3 Cl py
Vector 17 Occ=1.000000D+00 E=-3.334259D-01
MO Center= -8.8D-01, -1.8D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.200902 1 C py 146 0.187434 7 H s
76 0.178453 3 Cl pz 43 -0.164999 2 C s
37 -0.152356 2 C py 4 0.144050 1 C py
12 0.141570 1 C py 156 -0.141091 8 H s
145 0.132878 7 H s 103 0.123640 4 C py
Vector 18 Occ=1.000000D+00 E=-3.249258D-01
MO Center= -3.8D-01, -3.6D-01, -3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.208128 3 Cl py 43 0.166949 2 C s
9 0.141852 1 C pz 166 -0.135588 9 H s
66 -0.132568 3 Cl py 38 -0.129837 2 C pz
102 -0.130474 4 C px 136 -0.123035 6 H s
156 0.120822 8 H s 78 0.115951 3 Cl py
Vector 19 Occ=1.000000D+00 E=-2.739961D-01
MO Center= 4.5D-01, 8.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.383282 3 Cl px 75 -0.290452 3 Cl py
77 0.265591 3 Cl px 65 -0.237558 3 Cl px
76 0.228439 3 Cl pz 78 -0.210660 3 Cl py
66 0.180361 3 Cl py 71 0.177033 3 Cl px
79 0.153930 3 Cl pz 67 -0.141809 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-2.689209D-01
MO Center= 4.3D-01, 8.1D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.352358 3 Cl px 76 -0.344549 3 Cl pz
77 0.249537 3 Cl px 79 -0.242050 3 Cl pz
65 -0.218637 3 Cl px 67 0.212880 3 Cl pz
75 0.181649 3 Cl py 71 0.163277 3 Cl px
73 -0.158732 3 Cl pz 78 0.128757 3 Cl py
Vector 21 Occ=0.000000D+00 E=-1.350360D-01
MO Center= 4.9D-01, -9.0D-01, -9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.405682 2 C s 80 -0.361288 3 Cl s
108 0.277593 4 C pz 75 0.253428 3 Cl py
104 0.253268 4 C pz 78 0.224835 3 Cl py
46 0.184178 2 C pz 107 0.184437 4 C py
100 0.173221 4 C pz 66 -0.152147 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.544843D-02
MO Center= 2.6D-01, 8.3D-03, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.658875 2 C s 80 -1.541788 3 Cl s
45 0.619929 2 C py 46 0.547989 2 C pz
39 0.532977 2 C s 178 -0.517575 10 H s
83 0.476327 3 Cl pz 82 0.401956 3 Cl py
158 -0.380130 8 H s 168 0.370757 9 H s
Vector 23 Occ=0.000000D+00 E=-1.244092D-02
MO Center= -8.6D-01, -3.2D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.538589 1 C s 109 1.269137 4 C s
43 -1.072124 2 C s 168 -0.958509 9 H s
178 -0.956785 10 H s 148 -0.922444 7 H s
46 -0.694742 2 C pz 158 -0.684118 8 H s
44 0.582835 2 C px 138 -0.583764 6 H s
Vector 24 Occ=0.000000D+00 E= 9.440487D-03
MO Center= -4.5D-01, -5.1D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.438836 1 C s 43 -3.281689 2 C s
178 2.361308 10 H s 158 -1.602063 8 H s
138 1.042972 6 H s 46 0.881242 2 C pz
128 -0.862676 5 H s 148 -0.593362 7 H s
110 -0.527786 4 C px 177 0.489365 10 H s
Vector 25 Occ=0.000000D+00 E= 1.304218D-02
MO Center= 2.0D-01, -1.4D+00, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.092743 4 C s 14 -1.896712 1 C s
138 -1.876262 6 H s 128 -1.611446 5 H s
148 1.433073 7 H s 178 1.019836 10 H s
46 0.700495 2 C pz 43 0.585178 2 C s
110 0.555270 4 C px 80 -0.480993 3 Cl s
Vector 26 Occ=0.000000D+00 E= 2.642922D-02
MO Center= -9.4D-01, 2.1D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.316753 1 C s 43 -3.006034 2 C s
168 -2.391342 9 H s 109 1.664716 4 C s
148 1.461209 7 H s 44 1.405091 2 C px
15 0.959446 1 C px 128 -0.789366 5 H s
158 0.750669 8 H s 16 -0.659433 1 C py
Vector 27 Occ=0.000000D+00 E= 3.847594D-02
MO Center= -2.0D-01, -6.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.530701 2 C s 109 -4.166669 4 C s
14 -3.893937 1 C s 138 3.491259 6 H s
178 -2.816074 10 H s 148 2.403783 7 H s
128 -1.993110 5 H s 46 -1.543240 2 C pz
112 1.438613 4 C pz 15 -1.347414 1 C px
Vector 28 Occ=0.000000D+00 E= 4.652428D-02
MO Center= -6.9D-01, -8.1D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.437399 5 H s 148 3.429902 7 H s
138 -3.384116 6 H s 43 3.051646 2 C s
110 2.910149 4 C px 109 -2.884534 4 C s
158 -2.765487 8 H s 16 -2.121748 1 C py
44 -1.947221 2 C px 168 -1.717155 9 H s
Vector 29 Occ=0.000000D+00 E= 5.276593D-02
MO Center= -3.5D-01, -4.0D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.597115 4 C s 43 -4.850703 2 C s
168 3.999766 9 H s 158 -3.435749 8 H s
14 2.871425 1 C s 178 -2.774724 10 H s
17 2.342492 1 C pz 46 -2.207288 2 C pz
45 1.797301 2 C py 111 1.171213 4 C py
Vector 30 Occ=0.000000D+00 E= 6.908469D-02
MO Center= -4.3D-01, 2.8D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.520671 1 C s 43 -5.352057 2 C s
44 3.590460 2 C px 109 -2.693287 4 C s
15 2.642333 1 C px 80 2.627739 3 Cl s
45 -2.505622 2 C py 128 -1.872914 5 H s
46 -1.618392 2 C pz 16 1.438993 1 C py
Vector 31 Occ=0.000000D+00 E= 7.296848D-02
MO Center= -2.9D-01, -5.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.338736 2 C s 14 -11.053028 1 C s
109 -6.068526 4 C s 44 -4.384865 2 C px
178 3.111728 10 H s 15 -3.076224 1 C px
45 -2.269014 2 C py 46 2.231758 2 C pz
110 2.079410 4 C px 17 -1.809138 1 C pz
Vector 32 Occ=0.000000D+00 E= 8.391915D-02
MO Center= 3.2D-01, 3.2D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.195381 2 C s 109 -11.992302 4 C s
14 -7.495025 1 C s 45 -4.793271 2 C py
46 3.458809 2 C pz 111 -3.355178 4 C py
178 2.930049 10 H s 110 2.768655 4 C px
15 -2.206250 1 C px 138 -1.981618 6 H s
Vector 33 Occ=0.000000D+00 E= 9.458280D-02
MO Center= 1.1D-01, -2.0D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.688072 4 C s 14 -4.006568 1 C s
44 -3.951496 2 C px 45 3.222048 2 C py
128 -2.426241 5 H s 158 2.050562 8 H s
138 1.866123 6 H s 43 -1.801903 2 C s
10 -1.282262 1 C s 148 -1.284523 7 H s
Vector 34 Occ=0.000000D+00 E= 1.048344D-01
MO Center= -5.2D-01, 3.9D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.238159 1 C s 109 -7.996922 4 C s
43 -7.937725 2 C s 45 -6.294632 2 C py
15 3.978457 1 C px 80 3.133540 3 Cl s
44 2.876493 2 C px 16 2.597378 1 C py
83 -1.843823 3 Cl pz 111 -1.787860 4 C py
Vector 35 Occ=0.000000D+00 E= 1.078648D-01
MO Center= -3.3D-01, 1.2D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.086624 2 C s 109 -8.364639 4 C s
80 -6.544594 3 Cl s 46 5.929403 2 C pz
14 -3.589870 1 C s 17 -3.309296 1 C pz
158 2.400737 8 H s 82 2.345626 3 Cl py
138 1.926772 6 H s 105 -1.284910 4 C s
Vector 36 Occ=0.000000D+00 E= 1.139770D-01
MO Center= 3.2D-02, -7.6D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.772160 4 C s 14 -9.990583 1 C s
43 -8.229601 2 C s 44 -6.147119 2 C px
111 3.101513 4 C py 45 2.921975 2 C py
148 2.820198 7 H s 46 -2.474141 2 C pz
80 2.361564 3 Cl s 112 -2.314860 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.171235D-01
MO Center= -3.7D-01, 6.6D-02, -9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.467526 2 C s 14 6.530063 1 C s
80 -4.391534 3 Cl s 168 -2.714692 9 H s
148 -2.227581 7 H s 105 -2.179824 4 C s
138 -2.161534 6 H s 109 -1.908098 4 C s
178 -1.861509 10 H s 158 -1.775400 8 H s
Vector 38 Occ=0.000000D+00 E= 1.197783D-01
MO Center= 4.7D-01, -9.0D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.293485 2 C s 109 -16.962098 4 C s
44 6.396009 2 C px 111 -6.223528 4 C py
80 -5.178512 3 Cl s 46 4.427409 2 C pz
14 2.683534 1 C s 158 2.664444 8 H s
178 -2.376990 10 H s 15 2.036090 1 C px
Vector 39 Occ=0.000000D+00 E= 1.288952D-01
MO Center= -7.6D-01, -5.5D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.660561 1 C s 43 -9.477400 2 C s
178 4.942899 10 H s 158 -4.052810 8 H s
44 2.868612 2 C px 128 -2.718088 5 H s
110 -2.480096 4 C px 46 2.105140 2 C pz
148 -2.027985 7 H s 138 1.847521 6 H s
Vector 40 Occ=0.000000D+00 E= 1.340767D-01
MO Center= 3.6D-01, -1.7D+00, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.542816 1 C s 44 6.374280 2 C px
128 -5.498903 5 H s 15 5.368310 1 C px
111 -4.911253 4 C py 138 -4.455713 6 H s
148 3.548163 7 H s 43 -3.439503 2 C s
110 2.912489 4 C px 16 -2.821576 1 C py
Vector 41 Occ=0.000000D+00 E= 1.411375D-01
MO Center= -1.2D-02, -9.5D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.341041 1 C s 43 -15.070259 2 C s
44 8.030975 2 C px 109 -7.287845 4 C s
15 6.058668 1 C px 46 -5.069735 2 C pz
105 3.588343 4 C s 178 -3.289373 10 H s
17 2.777081 1 C pz 158 -2.117644 8 H s
Vector 42 Occ=0.000000D+00 E= 1.467745D-01
MO Center= 1.1D-01, -1.2D+00, -6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.257232 2 C s 14 -12.245549 1 C s
109 -9.197697 4 C s 138 7.915183 6 H s
128 -6.411277 5 H s 178 -5.441407 10 H s
110 -5.409874 4 C px 112 4.859519 4 C pz
46 -3.930687 2 C pz 15 -3.657988 1 C px
Vector 43 Occ=0.000000D+00 E= 1.528368D-01
MO Center= -1.5D+00, -5.9D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.508575 4 C s 43 -10.199946 2 C s
110 -6.948376 4 C px 148 -6.330939 7 H s
168 6.345177 9 H s 128 -5.507635 5 H s
46 -5.429708 2 C pz 16 5.386524 1 C py
138 5.117089 6 H s 178 -3.278735 10 H s
Vector 44 Occ=0.000000D+00 E= 1.575047D-01
MO Center= -1.2D+00, -5.2D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.217158 2 C s 14 -17.866318 1 C s
109 -16.841886 4 C s 80 -8.322835 3 Cl s
158 -6.679730 8 H s 168 5.597050 9 H s
17 5.226693 1 C pz 44 -5.114731 2 C px
110 3.766575 4 C px 148 3.740925 7 H s
Vector 45 Occ=0.000000D+00 E= 1.693396D-01
MO Center= -8.0D-01, -4.1D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -13.593785 4 C s 43 12.538541 2 C s
14 -5.127834 1 C s 45 -4.926938 2 C py
46 4.876973 2 C pz 178 4.414306 10 H s
111 -3.472138 4 C py 158 2.865095 8 H s
128 -2.276156 5 H s 80 -1.834117 3 Cl s
Vector 46 Occ=0.000000D+00 E= 1.867653D-01
MO Center= -4.5D-01, -5.4D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.917778 1 C s 43 -18.754021 2 C s
44 10.110101 2 C px 80 6.990996 3 Cl s
45 -5.265723 2 C py 15 5.197184 1 C px
109 -5.118142 4 C s 112 3.493880 4 C pz
110 -3.339461 4 C px 128 -3.245199 5 H s
Vector 47 Occ=0.000000D+00 E= 1.986559D-01
MO Center= -6.4D-01, -7.7D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.944905 2 C s 109 -22.777478 4 C s
14 -16.375379 1 C s 110 8.219359 4 C px
45 -6.716701 2 C py 46 6.127197 2 C pz
44 -5.045283 2 C px 138 -4.814754 6 H s
111 -4.491201 4 C py 15 -4.266328 1 C px
Vector 48 Occ=0.000000D+00 E= 2.188993D-01
MO Center= 4.1D-01, -3.4D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.509110 4 C s 80 -17.573876 3 Cl s
45 8.965338 2 C py 46 5.007811 2 C pz
43 -4.241556 2 C s 82 4.047534 3 Cl py
83 3.602489 3 Cl pz 168 3.434416 9 H s
111 3.356666 4 C py 64 3.014402 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.414564D-01
MO Center= 1.5D-01, -5.5D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.535792 2 C s 109 -15.485534 4 C s
44 7.517378 2 C px 14 -5.799030 1 C s
111 -5.800691 4 C py 80 -5.134735 3 Cl s
128 -4.317066 5 H s 112 4.234488 4 C pz
45 -4.111776 2 C py 177 -3.332766 10 H s
Vector 50 Occ=0.000000D+00 E= 2.571896D-01
MO Center= -6.0D-01, -2.1D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.187058 2 C s 14 -22.400373 1 C s
109 -8.932761 4 C s 10 -7.803647 1 C s
39 7.545712 2 C s 178 -4.668053 10 H s
148 3.984298 7 H s 105 -3.710956 4 C s
147 3.292801 7 H s 177 -3.018925 10 H s
Vector 51 Occ=0.000000D+00 E= 2.624506D-01
MO Center= 1.3D-01, -8.9D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.740724 4 C s 110 -9.473871 4 C px
14 -9.368850 1 C s 46 -7.325613 2 C pz
138 6.199009 6 H s 43 -4.652320 2 C s
45 4.403516 2 C py 15 -4.163708 1 C px
178 -3.991327 10 H s 137 3.891888 6 H s
Vector 52 Occ=0.000000D+00 E= 3.004041D-01
MO Center= -5.9D-01, -2.4D-01, -6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.176007 2 C s 109 -19.042080 4 C s
80 -17.495060 3 Cl s 46 6.761142 2 C pz
177 -5.086510 10 H s 157 -4.950297 8 H s
14 4.775767 1 C s 111 -4.237585 4 C py
167 -3.403649 9 H s 110 3.306284 4 C px
Vector 53 Occ=0.000000D+00 E= 3.528050D-01
MO Center= -2.1D-01, 2.1D-01, 6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.425526 2 C s 10 -6.561178 1 C s
109 -6.369882 4 C s 14 -5.153393 1 C s
80 -4.725827 3 Cl s 44 -4.265211 2 C px
110 4.207680 4 C px 46 3.946794 2 C pz
128 2.462041 5 H s 138 -2.388488 6 H s
Vector 54 Occ=0.000000D+00 E= 3.591834D-01
MO Center= 3.6D-01, 2.3D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.975399 2 C s 105 -6.618619 4 C s
80 -3.150453 3 Cl s 101 2.263526 4 C s
82 1.985476 3 Cl py 167 -1.866788 9 H s
46 1.838479 2 C pz 107 -1.801238 4 C py
64 1.557913 3 Cl s 119 1.369334 4 C dxx
Vector 55 Occ=0.000000D+00 E= 3.781718D-01
MO Center= 4.9D-01, 9.2D-01, 8.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.857379 2 C s 109 -5.549522 4 C s
39 -5.481125 2 C s 14 -4.619834 1 C s
46 -3.454078 2 C pz 64 3.352403 3 Cl s
178 -2.952513 10 H s 105 2.635466 4 C s
138 2.256494 6 H s 44 2.211220 2 C px
Vector 56 Occ=0.000000D+00 E= 3.994943D-01
MO Center= -3.0D-01, -2.3D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.315484 4 C s 43 -13.331243 2 C s
45 4.395970 2 C py 110 -3.768819 4 C px
46 -3.447879 2 C pz 10 3.053928 1 C s
157 2.899033 8 H s 14 -2.654598 1 C s
158 2.631957 8 H s 111 2.341813 4 C py
Vector 57 Occ=0.000000D+00 E= 4.049609D-01
MO Center= -2.4D-01, -2.4D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.674923 2 C s 10 7.618266 1 C s
14 -7.487044 1 C s 39 -5.684537 2 C s
44 -4.076049 2 C px 80 -3.251053 3 Cl s
128 3.111746 5 H s 110 2.922863 4 C px
112 -2.593511 4 C pz 46 2.492573 2 C pz
Vector 58 Occ=0.000000D+00 E= 4.084791D-01
MO Center= -3.5D-01, 1.8D-01, 5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.246338 1 C s 109 7.119016 4 C s
43 -6.094950 2 C s 138 -3.025547 6 H s
128 2.863004 5 H s 45 2.763210 2 C py
147 -2.450245 7 H s 158 -2.349523 8 H s
111 2.235310 4 C py 110 2.210008 4 C px
Vector 59 Occ=0.000000D+00 E= 4.240200D-01
MO Center= -3.4D-01, 2.2D-01, -5.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.975585 1 C s 109 -7.128777 4 C s
44 4.870055 2 C px 105 3.719221 4 C s
10 -3.536007 1 C s 80 -2.345816 3 Cl s
15 2.065573 1 C px 64 1.653701 3 Cl s
147 -1.621249 7 H s 41 1.595029 2 C py
Vector 60 Occ=0.000000D+00 E= 4.313458D-01
MO Center= 2.5D-01, 5.7D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.293546 2 C s 14 4.715157 1 C s
43 -3.467193 2 C s 105 -3.408896 4 C s
109 2.317726 4 C s 138 -2.012181 6 H s
44 1.990169 2 C px 10 -1.558414 1 C s
15 1.521434 1 C px 35 -1.479959 2 C s
Vector 61 Occ=0.000000D+00 E= 4.389966D-01
MO Center= 1.8D-01, 2.0D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.318841 2 C s 14 -10.666439 1 C s
109 -10.065701 4 C s 80 -5.972906 3 Cl s
46 5.068467 2 C pz 44 -3.292578 2 C px
105 -3.180395 4 C s 45 -2.545947 2 C py
178 2.375953 10 H s 15 -2.252817 1 C px
Vector 62 Occ=0.000000D+00 E= 4.566330D-01
MO Center= 4.3D-01, -3.7D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.100380 2 C s 109 -6.040347 4 C s
39 -5.522490 2 C s 46 4.888164 2 C pz
64 -3.554046 3 Cl s 45 -3.330081 2 C py
14 2.841402 1 C s 178 2.779941 10 H s
111 -2.752789 4 C py 110 2.316465 4 C px
Vector 63 Occ=0.000000D+00 E= 4.584392D-01
MO Center= -6.7D-01, -3.5D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.973199 2 C s 10 -4.903659 1 C s
14 -4.690524 1 C s 80 -3.598057 3 Cl s
178 -3.397259 10 H s 177 -3.011937 10 H s
105 -2.927957 4 C s 46 -2.876676 2 C pz
39 2.853715 2 C s 17 2.536292 1 C pz
Vector 64 Occ=0.000000D+00 E= 4.885513D-01
MO Center= -3.3D-01, -2.4D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.189071 2 C s 80 -4.616646 3 Cl s
110 3.994498 4 C px 39 3.809062 2 C s
138 -3.681700 6 H s 105 -3.608738 4 C s
16 -3.362086 1 C py 46 3.140970 2 C pz
178 2.472075 10 H s 14 2.186624 1 C s
Vector 65 Occ=0.000000D+00 E= 5.040262D-01
MO Center= -2.7D-01, -1.1D+00, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.623439 2 C s 10 10.902940 1 C s
6 -3.100854 1 C s 46 3.038950 2 C pz
35 2.973915 2 C s 167 -2.841163 9 H s
43 2.826265 2 C s 80 -2.826744 3 Cl s
177 2.439736 10 H s 127 -2.249628 5 H s
Vector 66 Occ=0.000000D+00 E= 5.120154D-01
MO Center= -2.2D-02, -8.6D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.684224 4 C s 43 -4.016244 2 C s
101 -3.351407 4 C s 80 -3.288641 3 Cl s
10 3.075824 1 C s 64 3.058537 3 Cl s
14 2.657541 1 C s 39 2.020437 2 C s
122 -1.911259 4 C dyy 168 1.822682 9 H s
Vector 67 Occ=0.000000D+00 E= 5.236367D-01
MO Center= -9.4D-01, -5.3D-01, -6.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.263428 2 C s 14 -8.741334 1 C s
39 -6.707953 2 C s 80 -4.040811 3 Cl s
167 2.968286 9 H s 13 2.884752 1 C pz
44 -2.754890 2 C px 158 2.540497 8 H s
64 2.030112 3 Cl s 110 1.836505 4 C px
Vector 68 Occ=0.000000D+00 E= 5.284323D-01
MO Center= -1.2D+00, 3.2D-01, -8.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.292419 1 C s 43 -5.369154 2 C s
39 -4.633329 2 C s 147 -3.102030 7 H s
148 2.666787 7 H s 6 -2.604066 1 C s
109 2.557485 4 C s 12 2.230901 1 C py
177 2.148648 10 H s 137 1.812882 6 H s
Vector 69 Occ=0.000000D+00 E= 5.346956D-01
MO Center= 2.2D-01, -8.6D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.192516 4 C s 105 -4.377065 4 C s
14 -3.417916 1 C s 40 2.799085 2 C px
137 2.553612 6 H s 11 2.511481 1 C px
10 2.423433 1 C s 110 -2.314317 4 C px
15 -2.162807 1 C px 128 -1.999143 5 H s
Vector 70 Occ=0.000000D+00 E= 5.440639D-01
MO Center= -1.6D-01, -3.4D-01, -2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.913640 3 Cl s 105 -5.710104 4 C s
14 -4.652981 1 C s 109 -3.998618 4 C s
64 -3.567526 3 Cl s 44 -3.465542 2 C px
127 2.304938 5 H s 12 -2.164919 1 C py
137 2.143840 6 H s 43 2.073760 2 C s
Vector 71 Occ=0.000000D+00 E= 5.517203D-01
MO Center= -8.5D-01, -7.8D-01, -2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.286402 2 C s 39 8.964673 2 C s
80 -5.578855 3 Cl s 105 -5.100578 4 C s
109 -4.794792 4 C s 11 -3.648433 1 C px
177 -3.061152 10 H s 44 2.923816 2 C px
111 -2.590604 4 C py 128 -2.536483 5 H s
Vector 72 Occ=0.000000D+00 E= 5.581933D-01
MO Center= -1.5D-01, -1.2D+00, -8.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.518713 2 C s 109 -9.670403 4 C s
14 -8.732666 1 C s 64 -4.244266 3 Cl s
15 -2.556371 1 C px 107 -2.267057 4 C py
10 -2.254279 1 C s 45 -2.239846 2 C py
128 1.980944 5 H s 44 -1.852413 2 C px
Vector 73 Occ=0.000000D+00 E= 5.684094D-01
MO Center= 1.8D-01, -6.1D-01, -6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.032953 2 C s 14 -17.416062 1 C s
109 -9.727529 4 C s 39 8.890749 2 C s
177 -5.482082 10 H s 10 -5.333194 1 C s
64 -3.604288 3 Cl s 105 -3.186477 4 C s
15 -2.976177 1 C px 80 -2.661346 3 Cl s
Vector 74 Occ=0.000000D+00 E= 5.921911D-01
MO Center= -6.1D-01, -3.0D-01, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.333402 2 C s 109 -14.865165 4 C s
10 8.051169 1 C s 64 -6.188008 3 Cl s
14 6.064754 1 C s 157 -4.682682 8 H s
45 -4.090151 2 C py 167 -3.178243 9 H s
110 2.757898 4 C px 147 -2.543351 7 H s
Vector 75 Occ=0.000000D+00 E= 5.988484D-01
MO Center= 4.4D-01, -1.3D+00, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.996785 1 C s 43 -5.813852 2 C s
44 5.824939 2 C px 39 5.592742 2 C s
110 -5.035730 4 C px 46 -4.396924 2 C pz
137 4.395626 6 H s 127 -4.161123 5 H s
177 -3.280937 10 H s 112 2.964455 4 C pz
Vector 76 Occ=0.000000D+00 E= 6.232662D-01
MO Center= -2.2D-01, -2.9D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.210810 2 C s 80 -12.577039 3 Cl s
105 -8.098718 4 C s 39 5.985492 2 C s
10 5.667262 1 C s 46 4.661169 2 C pz
157 -4.290262 8 H s 45 3.720560 2 C py
107 -3.537550 4 C py 147 -3.391207 7 H s
Vector 77 Occ=0.000000D+00 E= 6.603644D-01
MO Center= 9.0D-02, -6.8D-01, -3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.386829 2 C s 109 -17.299371 4 C s
39 -13.452117 2 C s 105 10.426898 4 C s
10 -4.511124 1 C s 111 -4.169126 4 C py
110 4.039613 4 C px 80 -4.016079 3 Cl s
35 3.979044 2 C s 107 3.847246 4 C py
Vector 78 Occ=0.000000D+00 E= 6.738792D-01
MO Center= -4.2D-01, -5.7D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.913303 2 C s 39 -13.103940 2 C s
10 10.537025 1 C s 14 -9.497980 1 C s
109 -8.564942 4 C s 40 4.157380 2 C px
35 3.354515 2 C s 44 -3.076767 2 C px
11 2.855347 1 C px 105 2.592673 4 C s
Vector 79 Occ=0.000000D+00 E= 7.126681D-01
MO Center= -2.9D-01, 4.4D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.144088 2 C s 39 -12.574042 2 C s
14 -12.099519 1 C s 10 7.726221 1 C s
105 4.381794 4 C s 109 -4.145801 4 C s
35 3.430764 2 C s 11 2.701845 1 C px
15 -2.625368 1 C px 40 2.054728 2 C px
Vector 80 Occ=0.000000D+00 E= 7.402801D-01
MO Center= -1.7D-01, -6.4D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.878477 1 C s 105 -3.603566 4 C s
39 3.463444 2 C s 109 3.221310 4 C s
80 -2.498412 3 Cl s 106 -2.098896 4 C px
64 2.018912 3 Cl s 136 1.701841 6 H s
147 -1.673632 7 H s 12 1.632344 1 C py
Vector 81 Occ=0.000000D+00 E= 7.674487D-01
MO Center= -3.4D-02, 1.5D-01, 1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.113100 2 C s 39 -6.544359 2 C s
64 6.267016 3 Cl s 80 -5.760828 3 Cl s
63 -2.392619 3 Cl s 35 1.910382 2 C s
83 1.575972 3 Cl pz 93 -1.421586 3 Cl dyy
82 1.346225 3 Cl py 90 -1.243944 3 Cl dxx
Vector 82 Occ=0.000000D+00 E= 7.697613D-01
MO Center= -1.6D-01, -1.9D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.505838 2 C s 43 -9.572069 2 C s
10 -6.497430 1 C s 64 -6.263483 3 Cl s
14 6.181759 1 C s 80 3.439466 3 Cl s
35 -2.733125 2 C s 105 2.310677 4 C s
63 2.269356 3 Cl s 6 1.715486 1 C s
Vector 83 Occ=0.000000D+00 E= 8.334734D-01
MO Center= -8.0D-01, -4.9D-01, -4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.294221 2 C s 80 -2.513361 3 Cl s
44 1.578842 2 C px 109 -1.561064 4 C s
40 -1.336588 2 C px 42 -1.298202 2 C pz
106 1.284388 4 C px 136 -1.259230 6 H s
128 -1.156047 5 H s 41 1.068678 2 C py
Vector 84 Occ=0.000000D+00 E= 8.833678D-01
MO Center= 1.6D-01, -1.4D+00, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.009394 4 C px 40 -2.084822 2 C px
136 -1.741592 6 H s 44 1.635693 2 C px
110 -1.527225 4 C px 14 1.456699 1 C s
138 1.417578 6 H s 108 -1.391229 4 C pz
128 -1.268195 5 H s 126 1.178584 5 H s
Vector 85 Occ=0.000000D+00 E= 9.089008D-01
MO Center= 1.7D-01, -9.6D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.834471 2 C s 109 -6.395744 4 C s
10 -4.532322 1 C s 105 3.596016 4 C s
64 3.476289 3 Cl s 39 -3.257452 2 C s
42 -2.672956 2 C pz 80 -2.418806 3 Cl s
46 1.588939 2 C pz 40 -1.547535 2 C px
Vector 86 Occ=0.000000D+00 E= 9.398010D-01
MO Center= -5.0D-01, -3.1D-01, -5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.587108 2 C pz 39 4.047667 2 C s
40 -3.821955 2 C px 41 -2.529054 2 C py
106 2.499303 4 C px 177 2.488836 10 H s
105 -2.458058 4 C s 176 2.367641 10 H s
11 -2.090548 1 C px 10 -1.982460 1 C s
Vector 87 Occ=0.000000D+00 E= 9.546674D-01
MO Center= -5.0D-01, -7.5D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.198487 2 C s 43 -4.978764 2 C s
105 -4.969118 4 C s 41 -3.116796 2 C py
14 2.685624 1 C s 109 2.613785 4 C s
10 -2.434294 1 C s 46 -2.272685 2 C pz
110 -2.232782 4 C px 64 1.880390 3 Cl s
Vector 88 Occ=0.000000D+00 E= 9.817213D-01
MO Center= 3.8D-02, -6.0D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.216052 3 Cl s 39 5.102991 2 C s
14 2.920926 1 C s 35 -2.055157 2 C s
63 1.798894 3 Cl s 177 -1.707661 10 H s
58 -1.515764 2 C dzz 41 1.466295 2 C py
107 1.253460 4 C py 78 1.157037 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.010636D+00
MO Center= -7.4D-01, -4.9D-01, -5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199758 2 C s 105 -3.694033 4 C s
39 3.106515 2 C s 109 -2.921477 4 C s
12 -2.339829 1 C py 80 -1.764815 3 Cl s
146 1.578347 7 H s 101 1.462792 4 C s
16 1.285100 1 C py 64 -1.274329 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.031707D+00
MO Center= -1.1D-01, -1.0D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.565828 1 C s 109 -2.061812 4 C s
43 -1.919117 2 C s 64 1.914523 3 Cl s
10 -1.862583 1 C s 41 1.515405 2 C py
12 -1.393488 1 C py 40 -1.298033 2 C px
128 1.271331 5 H s 126 -1.135131 5 H s
Vector 91 Occ=0.000000D+00 E= 1.090009D+00
MO Center= -1.0D+00, -3.4D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.230113 2 C s 13 -3.964659 1 C pz
10 -3.702630 1 C s 42 3.652223 2 C pz
39 3.041381 2 C s 14 -2.749847 1 C s
64 -1.996335 3 Cl s 166 -1.917872 9 H s
6 1.838277 1 C s 17 1.664364 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.108584D+00
MO Center= -8.4D-01, -4.0D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.826362 2 C s 39 6.958278 2 C s
14 -4.800479 1 C s 105 -4.562768 4 C s
64 -3.478579 3 Cl s 41 -2.958805 2 C py
10 -2.613405 1 C s 44 -2.588938 2 C px
40 2.313505 2 C px 80 -1.925912 3 Cl s
Vector 93 Occ=0.000000D+00 E= 1.123668D+00
MO Center= -5.4D-01, -8.1D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.984658 2 C s 109 -4.478413 4 C s
41 4.057754 2 C py 64 -3.297237 3 Cl s
10 -3.273382 1 C s 46 2.810526 2 C pz
45 -2.418863 2 C py 12 -2.321351 1 C py
13 1.911130 1 C pz 101 1.862958 4 C s
Vector 94 Occ=0.000000D+00 E= 1.143442D+00
MO Center= -1.9D-01, -7.9D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.987268 2 C s 39 -4.307068 2 C s
14 -4.055713 1 C s 109 -3.329400 4 C s
42 -2.682114 2 C pz 41 2.376763 2 C py
35 1.984889 2 C s 12 -1.667674 1 C py
176 -1.507063 10 H s 64 1.390391 3 Cl s
Vector 95 Occ=0.000000D+00 E= 1.165607D+00
MO Center= -6.1D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.842572 1 C s 39 -4.581741 2 C s
105 -3.097393 4 C s 101 2.867297 4 C s
46 2.777786 2 C pz 6 -2.071011 1 C s
178 1.999713 10 H s 119 1.889081 4 C dxx
27 -1.786861 1 C dyy 124 1.789160 4 C dzz
Vector 96 Occ=0.000000D+00 E= 1.197346D+00
MO Center= -3.0D-01, -8.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.223186 2 C s 105 -10.294193 4 C s
39 8.002661 2 C s 10 -5.141474 1 C s
109 -5.071975 4 C s 14 -4.457192 1 C s
107 -3.603130 4 C py 101 3.522131 4 C s
80 -3.035952 3 Cl s 124 2.630387 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.209894D+00
MO Center= -6.3D-01, -5.9D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.588239 1 C s 105 -5.193670 4 C s
11 3.198158 1 C px 40 2.884506 2 C px
6 -2.709070 1 C s 29 -2.668102 1 C dzz
43 2.578294 2 C s 27 -1.812672 1 C dyy
157 -1.809012 8 H s 44 -1.736749 2 C px
Vector 98 Occ=0.000000D+00 E= 1.237917D+00
MO Center= -1.2D-01, -6.9D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.777504 2 C s 10 -4.050674 1 C s
109 -3.969590 4 C s 40 -3.939713 2 C px
105 3.502719 4 C s 11 -2.897800 1 C px
39 -2.194895 2 C s 107 2.178125 4 C py
110 1.942601 4 C px 24 -1.753499 1 C dxx
Vector 99 Occ=0.000000D+00 E= 1.265828D+00
MO Center= -8.4D-01, -6.0D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.792571 4 C s 10 -3.530462 1 C s
41 3.371755 2 C py 107 3.311985 4 C py
14 3.205061 1 C s 43 -3.185292 2 C s
80 2.654652 3 Cl s 109 -2.640776 4 C s
44 2.436626 2 C px 39 -2.292811 2 C s
Vector 100 Occ=0.000000D+00 E= 1.270281D+00
MO Center= -4.4D-01, -7.5D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.704444 2 C s 109 -5.731460 4 C s
39 -5.385189 2 C s 105 3.674197 4 C s
10 -2.861356 1 C s 14 -2.580164 1 C s
58 2.462990 2 C dzz 35 2.325591 2 C s
41 1.990786 2 C py 106 -1.795373 4 C px
Vector 101 Occ=0.000000D+00 E= 1.312922D+00
MO Center= -6.7D-01, -3.5D-01, -7.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.073067 1 C s 39 -3.958862 2 C s
40 -3.001472 2 C px 10 -2.591841 1 C s
119 2.242860 4 C dxx 136 -2.173554 6 H s
101 1.968132 4 C s 122 1.548943 4 C dyy
11 1.535084 1 C px 107 1.352121 4 C py
Vector 102 Occ=0.000000D+00 E= 1.333150D+00
MO Center= -3.2D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.451377 2 C s 39 -3.086653 2 C s
10 -2.816011 1 C s 109 -2.774946 4 C s
6 2.215890 1 C s 24 1.959323 1 C dxx
40 1.886499 2 C px 58 1.580982 2 C dzz
29 1.460918 1 C dzz 64 1.448667 3 Cl s
Vector 103 Occ=0.000000D+00 E= 1.363207D+00
MO Center= -7.0D-01, -5.0D-01, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.281671 2 C s 39 -3.962701 2 C s
146 -3.194542 7 H s 101 2.812240 4 C s
119 2.721011 4 C dxx 41 2.628883 2 C py
177 -2.343632 10 H s 14 -2.245227 1 C s
27 2.229456 1 C dyy 42 -2.114882 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.381419D+00
MO Center= -3.4D-01, -8.3D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.257534 2 C s 39 -7.750947 2 C s
14 -4.864609 1 C s 109 -4.326992 4 C s
40 3.773588 2 C px 35 3.167756 2 C s
56 3.001010 2 C dyy 80 -2.905628 3 Cl s
6 2.799951 1 C s 29 2.592067 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.400104D+00
MO Center= -4.3D-01, -1.2D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.420094 2 C s 39 6.751994 2 C s
109 -6.371855 4 C s 177 -3.863654 10 H s
14 -2.837879 1 C s 80 -2.656051 3 Cl s
40 -2.194028 2 C px 28 -2.013662 1 C dyz
10 -1.917653 1 C s 111 -1.498161 4 C py
Vector 106 Occ=0.000000D+00 E= 1.411089D+00
MO Center= 3.1D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.104948 2 C s 43 -5.457767 2 C s
109 4.652098 4 C s 10 -4.267595 1 C s
137 -2.810720 6 H s 35 -2.671815 2 C s
105 -2.610283 4 C s 106 2.356945 4 C px
56 -2.135119 2 C dyy 53 -1.968003 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.424785D+00
MO Center= -7.0D-01, -8.9D-01, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.328212 4 C s 105 -4.629142 4 C s
43 -4.066066 2 C s 166 3.036080 9 H s
156 -2.653336 8 H s 122 2.614038 4 C dyy
13 2.544843 1 C pz 28 -2.542667 1 C dyz
101 2.545967 4 C s 126 -2.543956 5 H s
Vector 108 Occ=0.000000D+00 E= 1.438965D+00
MO Center= -2.5D-01, -8.0D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.164737 1 C s 43 -8.207766 2 C s
6 -4.200798 1 C s 29 -3.969899 1 C dzz
109 3.466960 4 C s 166 2.949794 9 H s
24 -2.898363 1 C dxx 27 -2.892275 1 C dyy
80 2.865896 3 Cl s 46 -1.846769 2 C pz
Vector 109 Occ=0.000000D+00 E= 1.459763D+00
MO Center= -3.8D-01, -1.1D+00, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.181376 1 C s 43 6.475778 2 C s
6 -4.959983 1 C s 39 -4.845847 2 C s
105 4.591847 4 C s 29 -3.886282 1 C dzz
156 3.236437 8 H s 27 -3.061599 1 C dyy
35 3.035212 2 C s 24 -2.956789 1 C dxx
Vector 110 Occ=0.000000D+00 E= 1.502697D+00
MO Center= -5.7D-01, -5.4D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.757132 2 C s 43 -9.070180 2 C s
109 8.654877 4 C s 105 -8.498190 4 C s
10 -7.771766 1 C s 14 -3.611175 1 C s
157 3.378142 8 H s 35 -3.279716 2 C s
53 -3.176279 2 C dxx 58 -2.950422 2 C dzz
Vector 111 Occ=0.000000D+00 E= 1.521021D+00
MO Center= -3.6D-01, -5.6D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.608355 2 C s 10 -5.099288 1 C s
26 -3.149918 1 C dxz 105 3.058734 4 C s
56 -2.669178 2 C dyy 43 -2.506220 2 C s
55 -2.515495 2 C dxz 58 -1.967932 2 C dzz
35 -1.948665 2 C s 166 1.845153 9 H s
Vector 112 Occ=0.000000D+00 E= 1.539251D+00
MO Center= -9.9D-01, -3.3D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.576136 2 C s 105 -10.226047 4 C s
14 3.691686 1 C s 43 3.560549 2 C s
10 3.310038 1 C s 54 -2.840290 2 C dxy
80 -2.842091 3 Cl s 157 -2.790435 8 H s
41 -2.637245 2 C py 11 -2.552446 1 C px
Vector 113 Occ=0.000000D+00 E= 1.554786D+00
MO Center= -7.1D-01, -4.2D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.223441 2 C s 43 -13.231492 2 C s
14 10.056569 1 C s 10 -7.010668 1 C s
35 -5.707663 2 C s 176 4.766323 10 H s
58 -4.473992 2 C dzz 6 4.426884 1 C s
56 -3.567023 2 C dyy 53 -3.197166 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.653072D+00
MO Center= -1.9D-01, -7.5D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.683530 2 C s 109 -5.234505 4 C s
136 5.241033 6 H s 64 -5.099763 3 Cl s
119 -4.562725 4 C dxx 176 -3.944794 10 H s
57 -3.252768 2 C dyz 101 -3.221794 4 C s
10 -2.968536 1 C s 27 2.639151 1 C dyy
Vector 115 Occ=0.000000D+00 E= 1.694350D+00
MO Center= -2.0D-02, -3.8D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.473985 1 C s 64 5.122417 3 Cl s
80 -4.485742 3 Cl s 126 -4.404842 5 H s
54 3.480520 2 C dxy 6 3.426049 1 C s
123 -3.366018 4 C dyz 101 3.031501 4 C s
53 -3.014498 2 C dxx 120 2.531806 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.752096D+00
MO Center= 3.4D-01, 3.9D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.285758 3 Cl s 39 -6.748576 2 C s
80 -5.069675 3 Cl s 90 -4.318491 3 Cl dxx
93 -4.320634 3 Cl dyy 95 -4.337549 3 Cl dzz
35 3.426877 2 C s 53 3.292126 2 C dxx
58 2.731899 2 C dzz 56 2.496545 2 C dyy
Vector 117 Occ=0.000000D+00 E= 2.232182D+00
MO Center= 4.6D-01, 9.1D-01, 6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.243879 4 C s 43 -1.679228 2 C s
14 -1.468390 1 C s 74 -1.427617 3 Cl px
75 1.388253 3 Cl py 71 1.273024 3 Cl px
72 -1.239338 3 Cl py 78 -0.915202 3 Cl py
77 0.869934 3 Cl px 76 -0.792031 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.244228D+00
MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.530455 2 C s 39 -2.597371 2 C s
76 1.504977 3 Cl pz 74 -1.431971 3 Cl px
14 -1.403374 1 C s 73 -1.344233 3 Cl pz
71 1.263866 3 Cl px 80 -1.191462 3 Cl s
109 -1.011375 4 C s 10 0.989908 1 C s
Vector 119 Occ=0.000000D+00 E= 2.318004D+00
MO Center= 4.9D-01, 8.9D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.716835 2 C s 39 3.338136 2 C s
105 -2.179470 4 C s 14 -2.126116 1 C s
10 -2.019221 1 C s 109 -1.840255 4 C s
85 1.193173 3 Cl dxy 6 0.851007 1 C s
86 -0.792315 3 Cl dxz 91 -0.769396 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.338136D+00
MO Center= 5.3D-01, 9.6D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.215650 4 C s 43 -2.076582 2 C s
10 -1.936925 1 C s 109 1.654185 4 C s
14 -1.388023 1 C s 80 1.087868 3 Cl s
40 -1.066694 2 C px 107 0.981118 4 C py
46 -0.961009 2 C pz 41 0.890302 2 C py
Vector 121 Occ=0.000000D+00 E= 2.358336D+00
MO Center= 4.4D-01, 7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.878257 3 Cl s 75 1.620542 3 Cl py
42 1.542655 2 C pz 109 -1.318223 4 C s
76 1.307644 3 Cl pz 72 -1.208906 3 Cl py
45 -1.070902 2 C py 39 0.976916 2 C s
73 -0.956625 3 Cl pz 46 -0.892624 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.421505D+00
MO Center= 2.1D-01, 6.4D-01, 4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.939668 2 C s 40 -1.522923 2 C px
101 1.224876 4 C s 10 -1.136988 1 C s
126 -1.082721 5 H s 86 1.068885 3 Cl dxz
136 -1.056427 6 H s 156 1.027169 8 H s
109 -0.993841 4 C s 43 0.969508 2 C s
Vector 123 Occ=0.000000D+00 E= 2.456428D+00
MO Center= 4.2D-01, 7.5D-01, 4.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.894059 2 C s 14 2.828744 1 C s
39 2.780604 2 C s 109 1.440008 4 C s
41 -1.277723 2 C py 46 1.164135 2 C pz
177 1.039587 10 H s 105 -1.017231 4 C s
42 1.006995 2 C pz 178 0.913359 10 H s
Vector 124 Occ=0.000000D+00 E= 2.580952D+00
MO Center= -6.6D-01, 4.6D-02, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.179017 2 C s 109 -3.576107 4 C s
64 -3.022229 3 Cl s 146 -2.239855 7 H s
176 2.092414 10 H s 156 2.068468 8 H s
42 1.946698 2 C pz 14 -1.932186 1 C s
13 -1.619516 1 C pz 148 1.154132 7 H s
Vector 125 Occ=0.000000D+00 E= 2.594605D+00
MO Center= -6.6D-02, 3.7D-01, 8.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.852443 3 Cl s 39 -4.205492 2 C s
146 -1.781288 7 H s 43 -1.710900 2 C s
63 -1.591552 3 Cl s 90 -1.554998 3 Cl dxx
94 1.357684 3 Cl dyz 41 -1.323384 2 C py
136 -1.301448 6 H s 156 1.287037 8 H s
Vector 126 Occ=0.000000D+00 E= 2.673337D+00
MO Center= -5.4D-01, -8.7D-01, -6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.472128 9 H s 109 -2.979673 4 C s
64 -2.638495 3 Cl s 136 -2.508045 6 H s
14 2.470619 1 C s 13 1.370358 1 C pz
80 1.331916 3 Cl s 45 -1.295891 2 C py
44 1.245420 2 C px 165 -1.157376 9 H s
Vector 127 Occ=0.000000D+00 E= 2.699786D+00
MO Center= 1.8D-01, -1.3D+00, -8.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.731924 5 H s 109 3.465376 4 C s
136 1.816248 6 H s 64 1.624025 3 Cl s
101 -1.533777 4 C s 128 -1.420078 5 H s
125 -1.176056 5 H s 80 -1.066478 3 Cl s
108 -1.064646 4 C pz 119 -1.057622 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.746535D+00
MO Center= -2.4D-01, -7.1D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.139791 1 C s 43 -2.390941 2 C s
10 -2.311793 1 C s 146 2.145884 7 H s
156 1.454734 8 H s 39 1.359101 2 C s
136 -1.272278 6 H s 12 -0.958543 1 C py
44 0.823924 2 C px 109 0.760417 4 C s
Vector 129 Occ=0.000000D+00 E= 2.785138D+00
MO Center= 2.8D-01, -9.7D-01, -4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.560252 6 H s 176 2.514574 10 H s
43 2.488104 2 C s 126 -2.063801 5 H s
106 -1.873683 4 C px 146 -1.864006 7 H s
166 1.701688 9 H s 12 1.613205 1 C py
110 1.578012 4 C px 138 -1.239522 6 H s
Vector 130 Occ=0.000000D+00 E= 2.858038D+00
MO Center= -1.1D-01, -2.5D-01, -8.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.746962 10 H s 42 2.321923 2 C pz
14 2.230537 1 C s 106 1.732307 4 C px
40 -1.716833 2 C px 41 -1.678968 2 C py
146 1.620538 7 H s 136 -1.601031 6 H s
178 -1.605453 10 H s 46 -1.579083 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.877659D+00
MO Center= -3.1D-01, -8.7D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.308433 2 C s 14 5.173034 1 C s
136 2.917095 6 H s 166 2.681018 9 H s
101 -2.490433 4 C s 126 2.447854 5 H s
156 2.415634 8 H s 109 2.263430 4 C s
122 -1.754487 4 C dyy 6 -1.700506 1 C s
Vector 132 Occ=0.000000D+00 E= 2.947337D+00
MO Center= -5.2D-01, -7.3D-01, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.852411 8 H s 10 -2.579855 1 C s
126 -1.910492 5 H s 43 -1.851369 2 C s
166 1.834329 9 H s 14 1.596841 1 C s
105 1.303181 4 C s 6 -1.074953 1 C s
123 -1.042824 4 C dyz 146 0.945732 7 H s
Vector 133 Occ=0.000000D+00 E= 3.034574D+00
MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.720518 7 H s 43 -2.389129 2 C s
136 1.722734 6 H s 109 1.662298 4 C s
12 -1.294716 1 C py 10 -1.278710 1 C s
105 -1.070442 4 C s 25 0.852027 1 C dxy
39 -0.813595 2 C s 120 0.792167 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.090436D+00
MO Center= -1.1D+00, -4.5D-01, -6.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.604301 2 C s 166 -2.146352 9 H s
28 1.335991 1 C dyz 156 1.224797 8 H s
13 -1.203528 1 C pz 176 1.069392 10 H s
26 1.056373 1 C dxz 80 -0.892212 3 Cl s
22 -0.850590 1 C dyz 17 0.837974 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.147323D+00
MO Center= -8.0D-01, -4.8D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.867334 2 C s 109 -1.319072 4 C s
156 1.278076 8 H s 14 -1.103184 1 C s
39 -1.069083 2 C s 126 0.955934 5 H s
26 0.844743 1 C dxz 20 -0.754161 1 C dxz
146 -0.721335 7 H s 41 0.710184 2 C py
Vector 136 Occ=0.000000D+00 E= 3.216335D+00
MO Center= 1.8D-01, -1.1D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.201968 2 C s 126 2.085967 5 H s
123 1.550530 4 C dyz 39 -1.534199 2 C s
156 1.380339 8 H s 105 -1.290601 4 C s
146 1.246459 7 H s 6 -1.227369 1 C s
35 1.031779 2 C s 117 -1.028462 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.242410D+00
MO Center= 1.8D-01, -5.9D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.950090 2 C s 43 -2.616835 2 C s
35 -2.322448 2 C s 64 -1.835811 3 Cl s
53 -1.635912 2 C dxx 41 1.578522 2 C py
109 1.582846 4 C s 57 1.537997 2 C dyz
101 1.492872 4 C s 42 1.450172 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.258396D+00
MO Center= 2.2D-01, -1.3D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.813641 1 C s 43 -2.027522 2 C s
40 1.722215 2 C px 120 -1.607361 4 C dxy
146 -1.475548 7 H s 109 1.278658 4 C s
106 -1.211277 4 C px 114 1.124811 4 C dxy
176 -1.093517 10 H s 39 -1.078038 2 C s
Vector 139 Occ=0.000000D+00 E= 3.323585D+00
MO Center= -4.0D-01, -7.2D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.537051 2 C s 126 2.668488 5 H s
10 -2.482239 1 C s 11 -1.719587 1 C px
43 1.669372 2 C s 40 -1.477862 2 C px
42 1.480317 2 C pz 6 1.379706 1 C s
166 -1.385706 9 H s 136 1.373120 6 H s
Vector 140 Occ=0.000000D+00 E= 3.328358D+00
MO Center= -2.0D-01, -9.7D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.553367 1 C s 105 -3.804901 4 C s
109 2.684561 4 C s 11 2.466587 1 C px
40 2.265777 2 C px 43 -1.840723 2 C s
101 1.593986 4 C s 6 -1.541914 1 C s
29 -1.377434 1 C dzz 124 1.254083 4 C dzz
Vector 141 Occ=0.000000D+00 E= 3.396270D+00
MO Center= 3.2D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.529262 8 H s 13 1.424266 1 C pz
105 1.281854 4 C s 42 -1.150269 2 C pz
9 1.072821 1 C pz 10 -1.054744 1 C s
6 0.974737 1 C s 104 -0.870480 4 C pz
146 -0.867543 7 H s 80 -0.849350 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.409115D+00
MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.816553 2 C s 109 -2.653634 4 C s
176 -2.222244 10 H s 42 -1.902707 2 C pz
136 -1.785518 6 H s 41 1.665656 2 C py
11 -1.598986 1 C px 10 -1.582562 1 C s
53 1.570932 2 C dxx 35 1.539193 2 C s
Vector 143 Occ=0.000000D+00 E= 3.419182D+00
MO Center= -2.0D-01, -6.4D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.009746 2 C s 40 -2.567500 2 C px
10 -2.500961 1 C s 105 -2.050390 4 C s
11 -1.920668 1 C px 14 1.673018 1 C s
101 1.672759 4 C s 126 -1.462689 5 H s
24 -1.321006 1 C dxx 53 1.148742 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.439353D+00
MO Center= -6.9D-01, -4.9D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.810187 2 C s 156 2.392846 8 H s
10 2.205497 1 C s 9 -2.128003 1 C pz
39 -1.874928 2 C s 57 1.713490 2 C dyz
11 1.534675 1 C px 40 1.386467 2 C px
166 -1.318237 9 H s 13 -1.293331 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.457149D+00
MO Center= -1.2D+00, -4.4D-01, -5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.143574 2 C py 109 -1.853282 4 C s
43 1.513127 2 C s 12 -1.477351 1 C py
105 1.483155 4 C s 25 -1.422336 1 C dxy
26 -1.420931 1 C dxz 136 -1.119756 6 H s
39 -1.076507 2 C s 19 1.046042 1 C dxy
Vector 146 Occ=0.000000D+00 E= 3.480906D+00
MO Center= -3.6D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.177561 2 C s 109 3.650546 4 C s
43 -3.451789 2 C s 105 -3.001393 4 C s
176 2.891463 10 H s 42 2.358499 2 C pz
41 -2.090962 2 C py 58 -1.852251 2 C dzz
106 1.665168 4 C px 38 1.638433 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.546165D+00
MO Center= -3.5D-01, -4.1D-01, -5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.151643 2 C dxy 156 -1.939846 8 H s
25 1.885534 1 C dxy 55 -1.676386 2 C dxz
105 1.653992 4 C s 146 1.623067 7 H s
39 -1.545736 2 C s 8 -1.434877 1 C py
107 1.337809 4 C py 109 -1.299535 4 C s
Vector 148 Occ=0.000000D+00 E= 3.556425D+00
MO Center= -2.6D-01, -4.4D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.232072 2 C s 176 -2.860406 10 H s
14 -2.839150 1 C s 6 2.763789 1 C s
40 2.489467 2 C px 105 -2.442974 4 C s
166 -2.260901 9 H s 156 -2.156778 8 H s
56 2.024499 2 C dyy 35 1.954024 2 C s
Vector 149 Occ=0.000000D+00 E= 3.573859D+00
MO Center= -7.0D-01, -4.9D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.383618 2 C s 105 -2.785065 4 C s
166 2.696569 9 H s 39 2.670701 2 C s
28 -2.505700 1 C dyz 57 2.410776 2 C dyz
9 2.277392 1 C pz 156 -2.128533 8 H s
176 2.113056 10 H s 13 2.063903 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.588927D+00
MO Center= -6.3D-01, -4.5D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.955550 7 H s 8 -2.378673 1 C py
166 -2.375591 9 H s 55 2.276238 2 C dxz
12 -1.782948 1 C py 126 -1.774202 5 H s
28 1.663384 1 C dyz 39 1.419649 2 C s
25 1.279406 1 C dxy 121 -1.218812 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.620350D+00
MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.019843 2 C s 14 -3.573497 1 C s
136 -2.659743 6 H s 101 2.645667 4 C s
109 -2.563342 4 C s 119 2.329392 4 C dxx
176 -2.205353 10 H s 126 -1.935683 5 H s
58 1.879213 2 C dzz 54 1.793677 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.699525D+00
MO Center= -6.7D-01, -7.4D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.073964 2 C dxy 120 2.003184 4 C dxy
136 1.918900 6 H s 102 -1.834329 4 C px
146 -1.687855 7 H s 123 -1.679384 4 C dyz
126 -1.641349 5 H s 119 -1.408793 4 C dxx
122 1.040357 4 C dyy 176 -0.978220 10 H s
Vector 153 Occ=0.000000D+00 E= 3.749022D+00
MO Center= -1.2D+00, -7.1D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.762558 2 C s 136 1.766733 6 H s
102 -1.589579 4 C px 120 1.389467 4 C dxy
109 1.258816 4 C s 123 -1.258221 4 C dyz
119 -1.105749 4 C dxx 146 -1.001241 7 H s
126 -0.978913 5 H s 105 -0.833646 4 C s
Vector 154 Occ=0.000000D+00 E= 3.855526D+00
MO Center= -4.1D-01, -1.1D+00, -4.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.382763 2 C s 25 -0.834882 1 C dxy
39 0.819130 2 C s 176 -0.732827 10 H s
136 0.665343 6 H s 109 -0.648476 4 C s
102 -0.628639 4 C px 119 -0.564859 4 C dxx
129 0.563253 5 H px 132 -0.545215 5 H px
Vector 155 Occ=0.000000D+00 E= 3.882899D+00
MO Center= -7.6D-01, -6.4D-01, -7.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.508686 1 C s 109 -1.580042 4 C s
39 -1.330200 2 C s 105 1.308747 4 C s
11 -1.285388 1 C px 57 1.223345 2 C dyz
157 -1.169478 8 H s 136 -1.145377 6 H s
110 1.103359 4 C px 46 1.083452 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.903534D+00
MO Center= 6.1D-01, -1.9D+00, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.584176 2 C s 39 1.379847 2 C s
109 -1.238506 4 C s 80 -1.123484 3 Cl s
10 -1.038879 1 C s 64 -0.802355 3 Cl s
141 0.734846 6 H pz 11 -0.659043 1 C px
144 -0.655717 6 H pz 108 0.648264 4 C pz
Vector 157 Occ=0.000000D+00 E= 3.910337D+00
MO Center= 7.8D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.248083 2 C s 14 -1.529846 1 C s
39 -1.069549 2 C s 44 -0.919335 2 C px
121 -0.855649 4 C dxz 80 -0.729806 3 Cl s
141 -0.723608 6 H pz 144 0.637017 6 H pz
46 0.612138 2 C pz 115 0.599506 4 C dxz
Vector 158 Occ=0.000000D+00 E= 3.947244D+00
MO Center= -1.1D+00, -3.2D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.060456 6 H s 42 1.011788 2 C pz
109 -0.981325 4 C s 46 0.904604 2 C pz
43 0.853269 2 C s 176 0.841014 10 H s
64 -0.826210 3 Cl s 177 0.827075 10 H s
119 -0.810286 4 C dxx 14 -0.771412 1 C s
Vector 159 Occ=0.000000D+00 E= 3.967556D+00
MO Center= -9.2D-01, -5.4D-01, -5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.268371 1 C s 43 -2.021068 2 C s
11 -1.104260 1 C px 39 -1.051963 2 C s
126 -1.042366 5 H s 64 0.976786 3 Cl s
44 0.959113 2 C px 6 0.918416 1 C s
146 -0.891125 7 H s 147 -0.875502 7 H s
Vector 160 Occ=0.000000D+00 E= 4.013865D+00
MO Center= -3.5D-01, 9.9D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.920870 2 C s 41 1.277728 2 C py
40 1.223993 2 C px 14 -1.158197 1 C s
166 0.830741 9 H s 10 0.691726 1 C s
64 -0.685476 3 Cl s 119 0.674337 4 C dxx
120 -0.648832 4 C dxy 136 -0.645594 6 H s
Vector 161 Occ=0.000000D+00 E= 4.020637D+00
MO Center= -5.3D-01, -8.1D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.512193 2 C s 105 -1.714097 4 C s
43 -1.635734 2 C s 14 1.266443 1 C s
107 -1.011039 4 C py 13 0.877572 1 C pz
35 -0.844710 2 C s 101 0.846933 4 C s
109 0.788404 4 C s 122 0.687796 4 C dyy
Vector 162 Occ=0.000000D+00 E= 4.051160D+00
MO Center= -1.2D+00, -4.3D-01, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.629090 4 C s 39 -1.418968 2 C s
12 1.030009 1 C py 42 -0.890076 2 C pz
28 0.830304 1 C dyz 107 0.769476 4 C py
163 -0.741814 8 H py 160 0.736161 8 H py
106 -0.718765 4 C px 54 -0.703132 2 C dxy
Vector 163 Occ=0.000000D+00 E= 4.062749D+00
MO Center= -2.9D-01, -7.6D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.362946 4 C s 41 1.894674 2 C py
10 -1.489494 1 C s 40 -1.178473 2 C px
43 -1.055495 2 C s 39 -1.026557 2 C s
107 0.933494 4 C py 182 0.868872 10 H px
179 -0.804884 10 H px 42 -0.796168 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.094231D+00
MO Center= -5.1D-01, -1.2D+00, -4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103302 2 C s 105 -2.421454 4 C s
10 -1.611453 1 C s 107 -1.455357 4 C py
12 1.106082 1 C py 106 1.068825 4 C px
35 -0.923273 2 C s 41 -0.878348 2 C py
40 -0.713666 2 C px 101 0.687296 4 C s
Vector 165 Occ=0.000000D+00 E= 4.191847D+00
MO Center= -9.3D-01, -6.2D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.346557 2 C s 105 -2.343799 4 C s
10 -1.915198 1 C s 11 -1.443292 1 C px
126 1.167145 5 H s 40 1.142866 2 C px
121 1.118733 4 C dxz 103 0.857199 4 C py
55 -0.789246 2 C dxz 172 0.691536 9 H px
Vector 166 Occ=0.000000D+00 E= 4.218709D+00
MO Center= -6.4D-01, -6.3D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.566820 2 C s 39 2.673401 2 C s
64 -2.584913 3 Cl s 109 -2.212820 4 C s
136 2.203155 6 H s 105 -2.179370 4 C s
119 -1.439705 4 C dxx 14 1.319690 1 C s
126 1.272478 5 H s 10 1.197515 1 C s
Vector 167 Occ=0.000000D+00 E= 4.492387D+00
MO Center= 4.6D-01, 9.2D-01, 6.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.246588 3 Cl s 63 6.693067 3 Cl s
90 -4.341791 3 Cl dxx 93 -4.294332 3 Cl dyy
95 -4.272808 3 Cl dzz 62 -3.716387 3 Cl s
109 3.425843 4 C s 80 -3.311622 3 Cl s
84 -3.164731 3 Cl dxx 87 -3.163961 3 Cl dyy
Vector 168 Occ=0.000000D+00 E= 4.502076D+00
MO Center= -3.7D-01, -8.2D-01, -5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.264663 2 C s 80 -2.320131 3 Cl s
14 2.225147 1 C s 109 -2.130524 4 C s
177 -1.282693 10 H s 126 -1.184273 5 H s
136 -1.149014 6 H s 105 1.127018 4 C s
6 1.060449 1 C s 46 0.898625 2 C pz
Vector 169 Occ=0.000000D+00 E= 4.759611D+00
MO Center= -1.4D-01, -8.5D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.380601 2 C s 36 -1.494317 2 C px
7 -1.251529 1 C px 80 -1.203344 3 Cl s
64 1.139398 3 Cl s 40 -1.059712 2 C px
103 0.972520 4 C py 6 -0.930306 1 C s
14 -0.920567 1 C s 24 -0.898707 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.901123D+00
MO Center= 2.0D-01, -1.2D+00, -3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.839505 2 C s 14 -1.728495 1 C s
109 -1.267472 4 C s 103 -1.096223 4 C py
37 -0.940586 2 C py 127 0.934455 5 H s
80 -0.830635 3 Cl s 114 0.821611 4 C dxy
56 0.811381 2 C dyy 35 0.794858 2 C s
Vector 171 Occ=0.000000D+00 E= 4.931470D+00
MO Center= 5.1D-01, -9.9D-01, -5.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.896741 2 C s 110 -1.101542 4 C px
137 1.068895 6 H s 102 1.052373 4 C px
14 -1.021550 1 C s 46 -0.999970 2 C pz
177 -0.991840 10 H s 178 -0.861949 10 H s
37 -0.853623 2 C py 139 0.855278 6 H px
Vector 172 Occ=0.000000D+00 E= 4.975577D+00
MO Center= -1.6D+00, -5.2D-01, -8.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.476508 4 C s 166 -1.146013 9 H s
22 1.117913 1 C dyz 9 -1.079605 1 C pz
64 1.083867 3 Cl s 126 0.996523 5 H s
8 -0.948445 1 C py 55 -0.833610 2 C dxz
176 -0.798293 10 H s 167 0.725527 9 H s
Vector 173 Occ=0.000000D+00 E= 4.995185D+00
MO Center= -1.5D+00, -1.7D-01, -3.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.519856 2 C s 109 -2.106999 4 C s
8 1.137987 1 C py 54 1.072777 2 C dxy
146 -1.066212 7 H s 9 -0.954155 1 C pz
150 0.808021 7 H py 55 -0.799914 2 C dxz
39 -0.780881 2 C s 156 0.748055 8 H s
Vector 174 Occ=0.000000D+00 E= 8.619779D+00
MO Center= 3.0D-01, -9.4D-01, -3.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.841604 2 C s 101 5.254446 4 C s
43 -4.249565 2 C s 35 3.919196 2 C s
105 3.343760 4 C s 116 -2.322046 4 C dyy
113 -2.308523 4 C dxx 118 -2.308491 4 C dzz
50 -2.256161 2 C dyy 47 -2.230625 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.698659D+00
MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.609411 1 C s 6 6.252894 1 C s
18 -3.025734 1 C dxx 21 -3.026737 1 C dyy
23 -3.032297 1 C dzz 39 2.515954 2 C s
27 -2.451844 1 C dyy 24 -2.384831 1 C dxx
29 -2.366755 1 C dzz 43 -2.022756 2 C s
Vector 176 Occ=0.000000D+00 E= 8.753223D+00
MO Center= 9.8D-02, -8.6D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.833271 2 C s 105 -5.528827 4 C s
101 -4.148735 4 C s 35 3.779422 2 C s
10 -3.460278 1 C s 52 -2.130415 2 C dzz
109 2.135367 4 C s 113 2.127630 4 C dxx
118 2.134191 4 C dzz 50 -2.099056 2 C dyy
Vector 177 Occ=0.000000D+00 E= 1.417016D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.063006 3 Cl s 63 4.921225 3 Cl s
61 -3.140392 3 Cl s 84 -2.625683 3 Cl dxx
87 -2.628687 3 Cl dyy 89 -2.628012 3 Cl dzz
90 -2.041767 3 Cl dxx 93 -2.028094 3 Cl dyy
95 -2.029496 3 Cl dzz 109 1.532940 4 C s
Vector 178 Occ=0.000000D+00 E= 2.580951D+01
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.637084 3 Cl pz 67 2.615662 3 Cl pz
69 -2.222320 3 Cl py 66 -2.204112 3 Cl py
73 -1.879792 3 Cl pz 43 1.703454 2 C s
72 1.581939 3 Cl py 109 -1.074447 4 C s
76 1.022862 3 Cl pz 75 -0.861225 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.583102D+01
MO Center= 5.6D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233514 3 Cl px 65 3.207710 3 Cl px
71 -2.306307 3 Cl px 74 1.258933 3 Cl px
69 -1.066176 3 Cl py 66 -1.057752 3 Cl py
72 0.761542 3 Cl py 70 -0.607377 3 Cl pz
67 -0.602612 3 Cl pz 77 -0.599727 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.681497D+01
MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492602 3 Cl py 69 2.489666 3 Cl py
67 2.212737 3 Cl pz 70 2.209949 3 Cl pz
39 1.965179 2 C s 72 -1.922353 3 Cl py
73 -1.708817 3 Cl pz 43 -1.371588 2 C s
75 1.350608 3 Cl py 65 1.236348 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.446178D+01
MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.962631 4 C s 101 5.593768 4 C s
39 5.433913 2 C s 97 -3.961224 4 C s
43 -3.904139 2 C s 116 -2.421889 4 C dyy
118 -2.412783 4 C dzz 14 2.394464 1 C s
113 -2.390084 4 C dxx 96 2.241033 4 C s
Vector 182 Occ=0.000000D+00 E= 3.483367D+01
MO Center= -1.3D+00, -3.8D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.664710 1 C s 6 5.461604 1 C s
2 -4.169203 1 C s 39 3.282866 2 C s
105 -3.202278 4 C s 24 -2.590934 1 C dxx
18 -2.559671 1 C dxx 21 -2.534569 1 C dyy
23 -2.545882 1 C dzz 27 -2.534597 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.524492D+01
MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.456053 2 C s 10 -5.181932 1 C s
105 -4.935402 4 C s 35 4.081337 2 C s
43 -3.981182 2 C s 31 -3.912211 2 C s
58 -3.037204 2 C dzz 53 -2.913876 2 C dxx
56 -2.896614 2 C dyy 109 2.905661 4 C s
Vector 184 Occ=0.000000D+00 E= 2.202642D+02
MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979278 3 Cl s 61 -1.767050 3 Cl s
59 -1.555154 3 Cl s 64 1.134135 3 Cl s
63 1.098645 3 Cl s 62 0.780895 3 Cl s
84 -0.620472 3 Cl dxx 87 -0.621002 3 Cl dyy
89 -0.620876 3 Cl dzz 90 -0.452847 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000 0.999 0.991
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.987 0.995 0.998 0.995 0.996 0.993 0.988 0.986 0.995 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.977 0.978 0.990 0.998 0.993 0.986 0.998 0.996 0.995 0.887
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 36 34 35 37 38 39 40
overlap 0.905 0.962 0.967 0.834 0.920 0.864 0.944 0.968 0.959 0.939
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.972 0.994 0.990 0.984 0.995 0.987 0.992 0.986 0.977 0.974
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.991 0.999 0.998 0.996 0.991 0.981 0.988 0.984 0.980 0.970
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 64 66 67 67 68 70
overlap 0.977 0.866 0.866 0.702 0.705 0.826 0.611 0.757 0.782 0.795
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 73 74 75 76 77 78 79 80
overlap 0.573 0.787 0.946 0.973 0.967 0.992 0.993 0.998 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.804 0.813 0.991 0.996 0.996 0.989 0.988 0.987 0.971 0.977
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.988 0.993 0.989 0.984 0.961 0.958 0.994 0.991 0.886 0.891
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.993 0.993 0.997 0.997 0.994 0.991 0.976 0.971 0.979
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.979 0.983 0.999 0.999 1.000 0.999 1.000 0.999 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.999 0.998 0.999 0.997 0.996 0.954 0.908 0.848 0.951 0.930
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 138 140 139
overlap 0.928 0.997 0.996 0.998 0.986 0.944 0.706 0.687 0.846 0.885
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.927 0.985 0.968 0.966 0.996 0.994 0.971 0.965 0.984 0.994
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.997 0.994 0.995 0.993 0.948 0.920 0.965 0.999 0.999 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 0.999 0.999 0.944 0.944 0.930 0.929 1.000 0.998
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.998 1.000 1.000 0.990 0.995 0.989 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7540 (Exact = 0.7500)
center of mass
--------------
x = 0.10265448 y = 0.13343325 z = 0.09812985
moments of inertia (a.u.)
------------------
384.973607542386 -42.753452358011 -91.208663031910
-42.753452358011 315.427847205472 -114.569877070890
-91.208663031910 -114.569877070890 477.267119227259
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.394390 -0.744293 0.288843 0.061060
1 0 1 0 -0.970667 0.695923 -1.475222 -0.191367
1 0 0 1 -0.839833 -0.314559 -0.553657 0.028384
2 2 0 0 -23.763429 -76.112750 -74.116495 126.465815
2 1 1 0 -0.941287 -8.631227 -10.722094 18.412033
2 1 0 1 -0.588036 -25.080411 -24.870988 49.363363
2 0 2 0 -24.876917 -93.846139 -84.002755 152.971977
2 0 1 1 -1.156427 -30.133026 -27.596661 56.573261
2 0 0 2 -24.405263 -45.868511 -43.599294 65.062542
Task times cpu: 188.1s wall: 188.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-C3Cl1H6-88254.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
max element 0.33331258987062362
Task times cpu: 1.5s wall: 1.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-C3Cl1H6-88254.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 22 is plotted
max element 0.42493860071327472
Task times cpu: 1.5s wall: 1.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-C3Cl1H6-88254.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 20 is plotted
max element 0.32866655276954720
Task times cpu: 1.5s wall: 1.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-C3Cl1H6-88254.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 21 is plotted
max element 0.33649482961746285
Task times cpu: 1.5s wall: 1.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.25e+04 1.25e+04 7.35e+07 2.62e+05 2.72e+06 0 0 2.95e+05
number of processes/call 1.00e+00 1.05e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.39e+11 2.17e+09 9.05e+09 0.00e+00 0.00e+00 2.36e+06
bytes remote: 1.23e+08 2.58e+07 1.59e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 17605128 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 85568 33247256
maximum total K-bytes 86 33248
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
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. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 7561.1s wall: 7561.2s
# MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.